argument 1 = diamond-symmetry.nw argument 2 = -np argument 3 = 4 ============================== echo of input deck ============================== title "Diamond 8 atom cubic cell generated using Fd-3m symmetry - geometry and unit cell optimization" echo memory 1500 mb permanent_dir ./perm scratch_dir ./scratch start diamond-symmetry geometry nocenter noautosym noautoz print system crystal lat_a 3.58 lat_b 3.58 lat_c 3.58 alpha 90.0 beta 90.0 gamma 90.0 end symmetry Fd-3m C 0.0 0.0 0.0 end set nwpw:cif_filename diamond-symmetry #turn on pseudopotential filtering set nwpw:kbpp_ray .true. set nwpw:kbpp_filter .true. #***** setup the nwpw Band code - 3x3x3 k-point mesh **** nwpw ewald_rcut 3.0 ewald_ncut 8 xc pbe96 lmbfgs monkhorst-pack 3 3 3 np_dimensions -1 -1 4 end set includestress .true. # tell driver to optimize unit cell set includelattice .true. # tell driver to optimize with a,b,c,alpha,beta,gamma task band optimize ignore ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = seattle-1 program = nwchem date = Mon Jan 30 13:47:26 2012 compiled = Thu_Jan_26_17:34:10_2012 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development input = diamond-symmetry.nw prefix = diamond-symmetry. data base = ./perm/diamond-symmetry.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 49152001 doubles = 375.0 Mbytes stack = 49152001 doubles = 375.0 Mbytes global = 98304000 doubles = 750.0 Mbytes (distinct from heap & stack) total = 196608002 doubles = 1500.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = ./perm 0 scratch = ./scratch NWChem Input Module ------------------- Diamond 8 atom cubic cell generated using Fd-3m symmetry - geometry and unit cell optimization -------------------------------------------------------------------------------- !!!!!!!!! geom_3d NEEDS TESTING !!!!!!!!!! DEBUG:primitive cell exists, but dctr was not called. 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.79000000 1.79000000 3 C 6.0000 1.79000000 1.79000000 0.00000000 4 C 6.0000 1.79000000 0.00000000 1.79000000 5 C 6.0000 2.68500000 0.89500000 2.68500000 6 C 6.0000 0.89500000 0.89500000 0.89500000 7 C 6.0000 0.89500000 2.68500000 2.68500000 8 C 6.0000 2.68500000 2.68500000 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 4 C | 2.92943 | 1.55019 6 C | 1 C | 2.92943 | 1.55019 6 C | 2 C | 2.92943 | 1.55019 6 C | 3 C | 2.92943 | 1.55019 6 C | 4 C | 2.92943 | 1.55019 7 C | 2 C | 2.92943 | 1.55019 8 C | 3 C | 2.92943 | 1.55019 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 6 C | 2 C | 7 C | 109.47 6 C | 3 C | 8 C | 109.47 5 C | 4 C | 6 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 6 C | 3 C | 109.47 1 C | 6 C | 4 C | 109.47 2 C | 6 C | 3 C | 109.47 2 C | 6 C | 4 C | 109.47 3 C | 6 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== NWChem Geometry 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) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- INCLUDING LATTICE GRADIENTS !!!!! Using diagonal initial Hessian The initial hessian 1 2 3 4 5 6 7 8 1 35.9104 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8376 0.0000 2 0.0000 35.9104 0.0000 0.0000 -3.8376 0.0000 0.0000 -3.8376 3 0.0000 0.0000 35.9104 0.0000 0.0000 -3.8376 0.0000 0.0000 4 0.0000 0.0000 0.0000 35.9104 0.0000 0.0000 -3.8376 0.0000 5 0.0000 -3.8376 0.0000 0.0000 35.9104 0.0000 0.0000 0.0000 6 0.0000 0.0000 -3.8376 0.0000 0.0000 35.9104 0.0000 0.0000 7 -3.8376 0.0000 0.0000 -3.8376 0.0000 0.0000 35.9104 0.0000 8 0.0000 -3.8376 0.0000 0.0000 0.0000 0.0000 0.0000 35.9104 9 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8376 0.0000 0.0000 10 -3.8376 0.0000 0.0000 -3.8376 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0000 -3.8376 0.0000 0.0000 -3.8376 12 0.0000 0.0000 -3.8376 0.0000 0.0000 0.0000 0.0000 0.0000 13 -5.2633 3.9569 -3.9569 -5.2633 -3.9569 3.9569 -5.2633 3.9569 14 3.9569 -5.2633 3.9569 -3.9569 -5.2633 3.9569 3.9569 -5.2633 15 -3.9569 3.9569 -5.2633 3.9569 3.9569 -5.2633 3.9569 -3.9569 16 -5.2633 -3.9569 -3.9569 -5.2633 3.9569 3.9569 -5.2633 -3.9569 17 -3.9569 -5.2633 -3.9569 3.9569 -5.2633 -3.9569 -3.9569 -5.2633 18 -3.9569 -3.9569 -5.2633 3.9569 -3.9569 -5.2633 3.9569 3.9569 19 -5.2633 3.9569 3.9569 -5.2633 -3.9569 -3.9569 -5.2633 3.9569 20 3.9569 -5.2633 -3.9569 -3.9569 -5.2633 -3.9569 3.9569 -5.2633 21 3.9569 -3.9569 -5.2633 -3.9569 -3.9569 -5.2633 -3.9569 3.9569 22 -5.2633 -3.9569 3.9569 -5.2633 3.9569 -3.9569 -5.2633 -3.9569 23 -3.9569 -5.2633 3.9569 3.9569 -5.2633 3.9569 -3.9569 -5.2633 24 3.9569 3.9569 -5.2633 -3.9569 3.9569 -5.2633 -3.9569 -3.9569 9 10 11 12 13 14 15 16 1 0.0000 -3.8376 0.0000 0.0000 -5.2633 3.9569 -3.9569 -5.2633 2 0.0000 0.0000 0.0000 0.0000 3.9569 -5.2633 3.9569 -3.9569 3 0.0000 0.0000 0.0000 -3.8376 -3.9569 3.9569 -5.2633 -3.9569 4 0.0000 -3.8376 0.0000 0.0000 -5.2633 -3.9569 3.9569 -5.2633 5 0.0000 0.0000 -3.8376 0.0000 -3.9569 -5.2633 3.9569 3.9569 6 -3.8376 0.0000 0.0000 0.0000 3.9569 3.9569 -5.2633 3.9569 7 0.0000 0.0000 0.0000 0.0000 -5.2633 3.9569 3.9569 -5.2633 8 0.0000 0.0000 -3.8376 0.0000 3.9569 -5.2633 -3.9569 -3.9569 9 35.9104 0.0000 0.0000 -3.8376 3.9569 -3.9569 -5.2633 3.9569 10 0.0000 35.9104 0.0000 0.0000 -5.2633 -3.9569 -3.9569 -5.2633 11 0.0000 0.0000 35.9104 0.0000 -3.9569 -5.2633 -3.9569 3.9569 12 -3.8376 0.0000 0.0000 35.9104 -3.9569 -3.9569 -5.2633 -3.9569 13 3.9569 -5.2633 -3.9569 -3.9569 35.9104 0.0000 0.0000 -3.8376 14 -3.9569 -3.9569 -5.2633 -3.9569 0.0000 35.9104 0.0000 0.0000 15 -5.2633 -3.9569 -3.9569 -5.2633 0.0000 0.0000 35.9104 0.0000 16 3.9569 -5.2633 3.9569 -3.9569 -3.8376 0.0000 0.0000 35.9104 17 3.9569 3.9569 -5.2633 3.9569 0.0000 0.0000 0.0000 0.0000 18 -5.2633 -3.9569 3.9569 -5.2633 0.0000 0.0000 -3.8376 0.0000 19 -3.9569 -5.2633 -3.9569 3.9569 -3.8376 0.0000 0.0000 0.0000 20 3.9569 -3.9569 -5.2633 3.9569 0.0000 -3.8376 0.0000 0.0000 21 -5.2633 3.9569 3.9569 -5.2633 0.0000 0.0000 0.0000 0.0000 22 -3.9569 -5.2633 3.9569 3.9569 0.0000 0.0000 0.0000 -3.8376 23 -3.9569 3.9569 -5.2633 -3.9569 0.0000 -3.8376 0.0000 0.0000 24 -5.2633 3.9569 -3.9569 -5.2633 0.0000 0.0000 -3.8376 0.0000 17 18 19 20 21 22 23 24 1 -3.9569 -3.9569 -5.2633 3.9569 3.9569 -5.2633 -3.9569 3.9569 2 -5.2633 -3.9569 3.9569 -5.2633 -3.9569 -3.9569 -5.2633 3.9569 3 -3.9569 -5.2633 3.9569 -3.9569 -5.2633 3.9569 3.9569 -5.2633 4 3.9569 3.9569 -5.2633 -3.9569 -3.9569 -5.2633 3.9569 -3.9569 5 -5.2633 -3.9569 -3.9569 -5.2633 -3.9569 3.9569 -5.2633 3.9569 6 -3.9569 -5.2633 -3.9569 -3.9569 -5.2633 -3.9569 3.9569 -5.2633 7 -3.9569 3.9569 -5.2633 3.9569 -3.9569 -5.2633 -3.9569 -3.9569 8 -5.2633 3.9569 3.9569 -5.2633 3.9569 -3.9569 -5.2633 -3.9569 9 3.9569 -5.2633 -3.9569 3.9569 -5.2633 -3.9569 -3.9569 -5.2633 10 3.9569 -3.9569 -5.2633 -3.9569 3.9569 -5.2633 3.9569 3.9569 11 -5.2633 3.9569 -3.9569 -5.2633 3.9569 3.9569 -5.2633 -3.9569 12 3.9569 -5.2633 3.9569 3.9569 -5.2633 3.9569 -3.9569 -5.2633 13 0.0000 0.0000 -3.8376 0.0000 0.0000 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 -3.8376 0.0000 0.0000 -3.8376 0.0000 15 0.0000 -3.8376 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8376 16 0.0000 0.0000 0.0000 0.0000 0.0000 -3.8376 0.0000 0.0000 17 35.9104 0.0000 0.0000 -3.8376 0.0000 0.0000 -3.8376 0.0000 18 0.0000 35.9104 0.0000 0.0000 -3.8376 0.0000 0.0000 0.0000 19 0.0000 0.0000 35.9104 0.0000 0.0000 -3.8376 0.0000 0.0000 20 -3.8376 0.0000 0.0000 35.9104 0.0000 0.0000 0.0000 0.0000 21 0.0000 -3.8376 0.0000 0.0000 35.9104 0.0000 0.0000 -3.8376 22 0.0000 0.0000 -3.8376 0.0000 0.0000 35.9104 0.0000 0.0000 23 -3.8376 0.0000 0.0000 0.0000 0.0000 0.0000 35.9104 0.0000 24 0.0000 0.0000 0.0000 0.0000 -3.8376 0.0000 0.0000 35.9104 25 26 27 28 29 30 25 1.6765 0.0500 0.0500 0.0000 0.0000 0.0000 26 0.0500 1.6765 0.0500 0.0000 0.0000 0.0000 27 0.0500 0.0500 1.6765 0.0000 0.0000 0.0000 28 0.0000 0.0000 0.0000 300.0000 0.0000 0.0000 29 0.0000 0.0000 0.0000 0.0000 300.0000 0.0000 30 0.0000 0.0000 0.0000 0.0000 0.0000 300.0000 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.79000000 1.79000000 3 C 6.0000 1.79000000 1.79000000 0.00000000 4 C 6.0000 1.79000000 0.00000000 1.79000000 5 C 6.0000 2.68500000 0.89500000 2.68500000 6 C 6.0000 0.89500000 0.89500000 0.89500000 7 C 6.0000 0.89500000 2.68500000 2.68500000 8 C 6.0000 2.68500000 2.68500000 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 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 Mon Jan 30 13:47:26 2012 <<< ================ 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 - Spline fitted, nray= 2641 - - filtered - random planewave guess, initial psi: diamond-symmetry.movecs - spin, nalpha, nbeta: 1 16 0 input psi filename:./perm/diamond-symmetry.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.205223E+01 ( 0.139478E+02) - error(after)= 0.230926E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.204810E+01 ( 0.139519E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.204860E+01 ( 0.139514E+02) - error(after)= 0.248690E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.204908E+01 ( 0.139509E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.204896E+01 ( 0.139510E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.205318E+01 ( 0.139468E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.204472E+01 ( 0.139553E+02) - error(after)= 0.230926E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.205312E+01 ( 0.139469E+02) - error(after)= 0.213163E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.204878E+01 ( 0.139512E+02) - error(after)= 0.159872E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.204879E+01 ( 0.139512E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.204555E+01 ( 0.139544E+02) - error(after)= 0.159872E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.205182E+01 ( 0.139482E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.204437E+01 ( 0.139556E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.204601E+01 ( 0.139540E+02) - error(after)= 0.124345E-13 ( 0.160000E+02) number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.310 0.310 0.310> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.310 0.310> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.310 0.310 0.310> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.310 0.000 0.310> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.310> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.310 0.000 -0.310> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.310 -0.310 0.310> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.310 -0.310> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.310 0.310 -0.310> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.310 0.310 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.310 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.310 -0.310 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.310 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( 8709 waves 8709 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 3062 waves 3062 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 3062 waves 3062 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 3062 waves 3062 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 3071 waves 3071 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:47:30 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ - 10 steepest descent iterations performed 10 -0.3883268149E+02 -0.11822E+01 0.14180E+01 - 10 steepest descent iterations performed 20 -0.4399090471E+02 -0.14618E+00 0.35262E-01 - 10 steepest descent iterations performed 30 -0.4475684858E+02 -0.44077E-01 0.24408E-02 - 10 steepest descent iterations performed 40 -0.4536361116E+02 -0.18640E-01 0.19003E-02 - 10 steepest descent iterations performed 50 -0.4552423906E+02 -0.71622E-02 0.43213E-03 60 -0.4561177925E+02 -0.42991E-02 0.22413E-03 70 -0.4561963404E+02 -0.12946E-03 0.12787E-04 80 -0.4562005191E+02 -0.81964E-05 0.58713E-06 90 -0.4562008027E+02 -0.47886E-06 0.41981E-07 100 -0.4562008155E+02 -0.81042E-07 0.18541E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:49:07 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562008155E+02 ( -0.57025E+01/ion) total orbital energy: 0.4919032774E+01 ( 0.30744E+00/electron) hartree energy : 0.3896610108E+01 ( 0.24354E+00/electron) exc-corr energy : -0.1421848863E+02 ( -0.88866E+00/electron) ion-ion energy : -0.5095992795E+02 ( -0.63700E+01/ion) K.S. kinetic energy : 0.3245249288E+02 ( 0.20283E+01/electron) K.S. V_l energy : -0.4875324908E+01 ( -0.30471E+00/electron) K.S. V_nl energy : -0.3281726421E+00 ( -0.20511E-01/electron) K.S. V_Hart energy : 0.7793220216E+01 ( 0.48708E+00/electron) K.S. V_xc energy : -0.1853591237E+02 ( -0.11585E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4913702550E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.310 0.310 0.310> orbital energies: 0.3938450E+00 ( 10.717eV) occ=1.000 0.3938444E+00 ( 10.717eV) occ=1.000 0.3346295E+00 ( 9.106eV) occ=1.000 0.3346291E+00 ( 9.106eV) occ=1.000 0.3346288E+00 ( 9.106eV) occ=1.000 0.2980038E+00 ( 8.109eV) occ=1.000 0.2980025E+00 ( 8.109eV) occ=1.000 0.2980019E+00 ( 8.109eV) occ=1.000 0.1400799E+00 ( 3.812eV) occ=1.000 0.4453679E-01 ( 1.212eV) occ=1.000 0.4453625E-01 ( 1.212eV) occ=1.000 0.4453579E-01 ( 1.212eV) occ=1.000 -0.9133723E-01 ( -2.485eV) occ=1.000 -0.9133829E-01 ( -2.485eV) occ=1.000 -0.9133875E-01 ( -2.485eV) occ=1.000 -0.1907761E+00 ( -5.191eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.310 0.310> orbital energies: 0.4277871E+00 ( 11.641eV) occ=1.000 0.3088137E+00 ( 8.403eV) occ=1.000 0.3049600E+00 ( 8.298eV) occ=1.000 0.3048735E+00 ( 8.296eV) occ=1.000 0.3048728E+00 ( 8.296eV) occ=1.000 0.2724202E+00 ( 7.413eV) occ=1.000 0.2147503E+00 ( 5.844eV) occ=1.000 0.2147501E+00 ( 5.844eV) occ=1.000 0.1639491E+00 ( 4.461eV) occ=1.000 0.1639486E+00 ( 4.461eV) occ=1.000 0.1406306E+00 ( 3.827eV) occ=1.000 0.8283041E-01 ( 2.254eV) occ=1.000 -0.3070792E-01 ( -0.836eV) occ=1.000 -0.1200880E+00 ( -3.268eV) occ=1.000 -0.1200883E+00 ( -3.268eV) occ=1.000 -0.2267225E+00 ( -6.169eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.310 0.310 0.310> orbital energies: 0.3938451E+00 ( 10.717eV) occ=1.000 0.3938445E+00 ( 10.717eV) occ=1.000 0.3346299E+00 ( 9.106eV) occ=1.000 0.3346292E+00 ( 9.106eV) occ=1.000 0.3346291E+00 ( 9.106eV) occ=1.000 0.2980029E+00 ( 8.109eV) occ=1.000 0.2980027E+00 ( 8.109eV) occ=1.000 0.2980023E+00 ( 8.109eV) occ=1.000 0.1400798E+00 ( 3.812eV) occ=1.000 0.4453688E-01 ( 1.212eV) occ=1.000 0.4453631E-01 ( 1.212eV) occ=1.000 0.4453577E-01 ( 1.212eV) occ=1.000 -0.9133777E-01 ( -2.485eV) occ=1.000 -0.9133800E-01 ( -2.485eV) occ=1.000 -0.9133854E-01 ( -2.485eV) occ=1.000 -0.1907761E+00 ( -5.191eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.310 0.000 0.310> orbital energies: 0.4277873E+00 ( 11.641eV) occ=1.000 0.3088138E+00 ( 8.403eV) occ=1.000 0.3049602E+00 ( 8.298eV) occ=1.000 0.3048736E+00 ( 8.296eV) occ=1.000 0.3048722E+00 ( 8.296eV) occ=1.000 0.2724198E+00 ( 7.413eV) occ=1.000 0.2147501E+00 ( 5.844eV) occ=1.000 0.2147499E+00 ( 5.844eV) occ=1.000 0.1639494E+00 ( 4.461eV) occ=1.000 0.1639492E+00 ( 4.461eV) occ=1.000 0.1406307E+00 ( 3.827eV) occ=1.000 0.8282994E-01 ( 2.254eV) occ=1.000 -0.3070771E-01 ( -0.836eV) occ=1.000 -0.1200879E+00 ( -3.268eV) occ=1.000 -0.1200885E+00 ( -3.268eV) occ=1.000 -0.2267224E+00 ( -6.169eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.310> orbital energies: 0.3965846E+00 ( 10.792eV) occ=1.000 0.3851668E+00 ( 10.481eV) occ=1.000 0.3851663E+00 ( 10.481eV) occ=1.000 0.2863882E+00 ( 7.793eV) occ=1.000 0.2863874E+00 ( 7.793eV) occ=1.000 0.2185495E+00 ( 5.947eV) occ=1.000 0.1969196E+00 ( 5.358eV) occ=1.000 0.1969195E+00 ( 5.358eV) occ=1.000 0.1969193E+00 ( 5.358eV) occ=1.000 0.1969189E+00 ( 5.358eV) occ=1.000 0.3596185E-01 ( 0.979eV) occ=1.000 0.3596150E-01 ( 0.979eV) occ=1.000 0.3596080E-01 ( 0.979eV) occ=1.000 0.3596015E-01 ( 0.979eV) occ=1.000 -0.1541248E+00 ( -4.194eV) occ=1.000 -0.2635223E+00 ( -7.171eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.310 0.000 -0.310> orbital energies: 0.4277869E+00 ( 11.641eV) occ=1.000 0.3088136E+00 ( 8.403eV) occ=1.000 0.3049599E+00 ( 8.298eV) occ=1.000 0.3048733E+00 ( 8.296eV) occ=1.000 0.3048732E+00 ( 8.296eV) occ=1.000 0.2724205E+00 ( 7.413eV) occ=1.000 0.2147505E+00 ( 5.844eV) occ=1.000 0.2147501E+00 ( 5.844eV) occ=1.000 0.1639488E+00 ( 4.461eV) occ=1.000 0.1639484E+00 ( 4.461eV) occ=1.000 0.1406306E+00 ( 3.827eV) occ=1.000 0.8283070E-01 ( 2.254eV) occ=1.000 -0.3070804E-01 ( -0.836eV) occ=1.000 -0.1200879E+00 ( -3.268eV) occ=1.000 -0.1200883E+00 ( -3.268eV) occ=1.000 -0.2267225E+00 ( -6.169eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.310 -0.310 0.310> orbital energies: 0.3938450E+00 ( 10.717eV) occ=1.000 0.3938447E+00 ( 10.717eV) occ=1.000 0.3346296E+00 ( 9.106eV) occ=1.000 0.3346293E+00 ( 9.106eV) occ=1.000 0.3346290E+00 ( 9.106eV) occ=1.000 0.2980029E+00 ( 8.109eV) occ=1.000 0.2980023E+00 ( 8.109eV) occ=1.000 0.2980018E+00 ( 8.109eV) occ=1.000 0.1400795E+00 ( 3.812eV) occ=1.000 0.4453688E-01 ( 1.212eV) occ=1.000 0.4453637E-01 ( 1.212eV) occ=1.000 0.4453623E-01 ( 1.212eV) occ=1.000 -0.9133762E-01 ( -2.485eV) occ=1.000 -0.9133821E-01 ( -2.485eV) occ=1.000 -0.9133870E-01 ( -2.485eV) occ=1.000 -0.1907760E+00 ( -5.191eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.310 -0.310> orbital energies: 0.4277871E+00 ( 11.641eV) occ=1.000 0.3088137E+00 ( 8.403eV) occ=1.000 0.3049601E+00 ( 8.298eV) occ=1.000 0.3048733E+00 ( 8.296eV) occ=1.000 0.3048728E+00 ( 8.296eV) occ=1.000 0.2724201E+00 ( 7.413eV) occ=1.000 0.2147502E+00 ( 5.844eV) occ=1.000 0.2147500E+00 ( 5.844eV) occ=1.000 0.1639492E+00 ( 4.461eV) occ=1.000 0.1639490E+00 ( 4.461eV) occ=1.000 0.1406307E+00 ( 3.827eV) occ=1.000 0.8283022E-01 ( 2.254eV) occ=1.000 -0.3070785E-01 ( -0.836eV) occ=1.000 -0.1200880E+00 ( -3.268eV) occ=1.000 -0.1200883E+00 ( -3.268eV) occ=1.000 -0.2267225E+00 ( -6.169eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.310 0.310 -0.310> orbital energies: 0.3938449E+00 ( 10.717eV) occ=1.000 0.3938445E+00 ( 10.717eV) occ=1.000 0.3346296E+00 ( 9.106eV) occ=1.000 0.3346289E+00 ( 9.106eV) occ=1.000 0.3346286E+00 ( 9.106eV) occ=1.000 0.2980035E+00 ( 8.109eV) occ=1.000 0.2980029E+00 ( 8.109eV) occ=1.000 0.2980023E+00 ( 8.109eV) occ=1.000 0.1400800E+00 ( 3.812eV) occ=1.000 0.4453645E-01 ( 1.212eV) occ=1.000 0.4453624E-01 ( 1.212eV) occ=1.000 0.4453579E-01 ( 1.212eV) occ=1.000 -0.9133739E-01 ( -2.485eV) occ=1.000 -0.9133809E-01 ( -2.485eV) occ=1.000 -0.9133865E-01 ( -2.485eV) occ=1.000 -0.1907761E+00 ( -5.191eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.310 0.310 0.000> orbital energies: 0.4277868E+00 ( 11.641eV) occ=1.000 0.3088135E+00 ( 8.403eV) occ=1.000 0.3049599E+00 ( 8.298eV) occ=1.000 0.3048742E+00 ( 8.296eV) occ=1.000 0.3048725E+00 ( 8.296eV) occ=1.000 0.2724206E+00 ( 7.413eV) occ=1.000 0.2147504E+00 ( 5.844eV) occ=1.000 0.2147501E+00 ( 5.844eV) occ=1.000 0.1639487E+00 ( 4.461eV) occ=1.000 0.1639484E+00 ( 4.461eV) occ=1.000 0.1406307E+00 ( 3.827eV) occ=1.000 0.8283073E-01 ( 2.254eV) occ=1.000 -0.3070808E-01 ( -0.836eV) occ=1.000 -0.1200877E+00 ( -3.268eV) occ=1.000 -0.1200885E+00 ( -3.268eV) occ=1.000 -0.2267225E+00 ( -6.169eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.310 0.000> orbital energies: 0.3965845E+00 ( 10.792eV) occ=1.000 0.3851667E+00 ( 10.481eV) occ=1.000 0.3851663E+00 ( 10.481eV) occ=1.000 0.2863876E+00 ( 7.793eV) occ=1.000 0.2863873E+00 ( 7.793eV) occ=1.000 0.2185495E+00 ( 5.947eV) occ=1.000 0.1969198E+00 ( 5.359eV) occ=1.000 0.1969193E+00 ( 5.358eV) occ=1.000 0.1969192E+00 ( 5.358eV) occ=1.000 0.1969190E+00 ( 5.358eV) occ=1.000 0.3596160E-01 ( 0.979eV) occ=1.000 0.3596146E-01 ( 0.979eV) occ=1.000 0.3596102E-01 ( 0.979eV) occ=1.000 0.3596020E-01 ( 0.979eV) occ=1.000 -0.1541248E+00 ( -4.194eV) occ=1.000 -0.2635223E+00 ( -7.171eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.310 -0.310 0.000> orbital energies: 0.4277874E+00 ( 11.641eV) occ=1.000 0.3088139E+00 ( 8.403eV) occ=1.000 0.3049601E+00 ( 8.298eV) occ=1.000 0.3048729E+00 ( 8.296eV) occ=1.000 0.3048726E+00 ( 8.296eV) occ=1.000 0.2724198E+00 ( 7.413eV) occ=1.000 0.2147501E+00 ( 5.844eV) occ=1.000 0.2147500E+00 ( 5.844eV) occ=1.000 0.1639497E+00 ( 4.461eV) occ=1.000 0.1639491E+00 ( 4.461eV) occ=1.000 0.1406307E+00 ( 3.827eV) occ=1.000 0.8282990E-01 ( 2.254eV) occ=1.000 -0.3070768E-01 ( -0.836eV) occ=1.000 -0.1200880E+00 ( -3.268eV) occ=1.000 -0.1200884E+00 ( -3.268eV) occ=1.000 -0.2267224E+00 ( -6.169eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.310 0.000 0.000> orbital energies: 0.3965845E+00 ( 10.792eV) occ=1.000 0.3851666E+00 ( 10.481eV) occ=1.000 0.3851664E+00 ( 10.481eV) occ=1.000 0.2863876E+00 ( 7.793eV) occ=1.000 0.2863873E+00 ( 7.793eV) occ=1.000 0.2185495E+00 ( 5.947eV) occ=1.000 0.1969197E+00 ( 5.358eV) occ=1.000 0.1969195E+00 ( 5.358eV) occ=1.000 0.1969192E+00 ( 5.358eV) occ=1.000 0.1969190E+00 ( 5.358eV) occ=1.000 0.3596189E-01 ( 0.979eV) occ=1.000 0.3596122E-01 ( 0.979eV) occ=1.000 0.3596061E-01 ( 0.979eV) occ=1.000 0.3596058E-01 ( 0.979eV) occ=1.000 -0.1541248E+00 ( -4.194eV) occ=1.000 -0.2635223E+00 ( -7.171eV) 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: 0.4775808E+00 ( 12.996eV) occ=1.000 0.4775804E+00 ( 12.996eV) occ=1.000 0.4775799E+00 ( 12.996eV) occ=1.000 0.2506793E+00 ( 6.821eV) occ=1.000 0.2506790E+00 ( 6.821eV) occ=1.000 0.2506787E+00 ( 6.821eV) occ=1.000 0.2506785E+00 ( 6.821eV) occ=1.000 0.2506784E+00 ( 6.821eV) occ=1.000 0.2506781E+00 ( 6.821eV) occ=1.000 0.1644628E-01 ( 0.448eV) occ=1.000 0.1644587E-01 ( 0.448eV) occ=1.000 0.1644581E-01 ( 0.448eV) occ=1.000 0.1644534E-01 ( 0.448eV) occ=1.000 0.1644460E-01 ( 0.447eV) occ=1.000 0.1644453E-01 ( 0.447eV) occ=1.000 -0.3008673E+00 ( -8.187eV) occ=1.000 Total BAND energy : -0.4562008155E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= Ion Forces: 1 C ( 0.00000 0.00000 0.00000 ) 2 C ( 0.00000 0.00000 0.00000 ) 3 C ( 0.00000 0.00000 0.00001 ) 4 C ( 0.00000 -0.00001 0.00000 ) 5 C ( 0.00000 -0.00001 0.00000 ) 6 C ( 0.00000 0.00002 -0.00001 ) 7 C ( 0.00000 -0.00002 0.00000 ) 8 C ( -0.00001 0.00002 0.00000 ) C.O.M. ( 0.00000 0.00000 0.00000 ) =============================================== |F| = 0.402752E-04 |F|/nion = 0.503440E-05 max|Fatom|= 0.230299E-04 ( 0.001eV/Angstrom) Generated formatted_stress_filename: ./perm/C.cpp2 - Spline fitted, nray= 2641 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.02496 0.00001 -0.00001 ) ( 0.00001 0.02496 0.00001 ) ( -0.00001 0.00001 0.02496 ) =================================================== |S| = 0.43226E-01 pressure = 0.250E-01 au = 0.734E+01 Mbar = 0.734E+03 GPa = 0.725E+07 atm dE/da = 0.02496 dE/db = 0.02496 dE/dc = 0.02496 dE/dalpha = -0.00003 dE/dbeta = 0.00003 dE/dgamma = -0.00007 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.427975E+01 main loop : 0.989196E+02 epilogue : 0.891153E+00 total : 0.104090E+03 cputime/step: 0.369103E+00 ( 268 evalulations, 96 linesearches) Time spent doing total step FFTs : 0.337523E+01 0.125941E-01 dot products : 0.277747E+02 0.103637E+00 geodesic : 0.151329E+02 0.564661E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.395779E+01 0.147679E-01 local pseudopotentials : 0.669003E-02 0.249628E-04 non-local pseudopotentials : 0.957433E+01 0.357251E-01 hartree potentials : 0.441365E-01 0.164689E-03 ion-ion interaction : 0.384918E+00 0.143626E-02 structure factors : 0.149378E+00 0.557379E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.350122E+01 0.130642E-01 queue fft : 0.459349E+02 0.171399E+00 queue fft (serial) : 0.313189E+02 0.116862E+00 queue fft (message passing): 0.132601E+02 0.494781E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:49:10 2012 <<< @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -45.62008155 0.0D+00 0.02496 0.00789 0.00000 0.00000 105.1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:49:10 2012 <<< ================ 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 - Spline fitted, nray= 2640 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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=< 6.751 0.000 0.000 > a2=< 0.000 6.751 0.000 > a3=< 0.000 0.000 6.751 > reciprocal: b1=< 0.931 0.000 0.000 > b2=< 0.000 0.931 0.000 > b3=< 0.000 0.000 0.931 > lattice: a= 6.751 b= 6.751 c= 6.751 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 307.7 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=< 0.310 0.310 0.310> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.310 0.310> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.310 0.310 0.310> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.310 0.000 0.310> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.310> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.310 0.000 -0.310> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.310 -0.310 0.310> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.310 -0.310> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.310 0.310 -0.310> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.310 0.310 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.310 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.310 -0.310 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.310 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( 8709 waves 8709 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 3062 waves 3062 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3085 waves 3085 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 3062 waves 3062 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 3045 waves 3045 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 3062 waves 3062 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 3071 waves 3071 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:49:13 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562104685E+02 -0.66904E-06 0.28904E-04 20 -0.4562104771E+02 -0.94001E-07 0.32426E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:49:25 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562104771E+02 ( -0.57026E+01/ion) total orbital energy: 0.5004815264E+01 ( 0.31280E+00/electron) hartree energy : 0.3883925230E+01 ( 0.24275E+00/electron) exc-corr energy : -0.1423884447E+02 ( -0.88993E+00/electron) ion-ion energy : -0.5106596624E+02 ( -0.63832E+01/ion) K.S. kinetic energy : 0.3253295575E+02 ( 0.20333E+01/electron) K.S. V_l energy : -0.4854769035E+01 ( -0.30342E+00/electron) K.S. V_nl energy : -0.3403254301E+00 ( -0.21270E-01/electron) K.S. V_Hart energy : 0.7767850459E+01 ( 0.48549E+00/electron) K.S. V_xc energy : -0.1856287296E+02 ( -0.11602E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4915052012E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.310 0.310 0.310> orbital energies: 0.3973868E+00 ( 10.814eV) occ=1.000 0.3973867E+00 ( 10.814eV) occ=1.000 0.3378067E+00 ( 9.192eV) occ=1.000 0.3378066E+00 ( 9.192eV) occ=1.000 0.3378065E+00 ( 9.192eV) occ=1.000 0.3012291E+00 ( 8.197eV) occ=1.000 0.3012291E+00 ( 8.197eV) occ=1.000 0.3012290E+00 ( 8.197eV) occ=1.000 0.1426374E+00 ( 3.881eV) occ=1.000 0.4658038E-01 ( 1.268eV) occ=1.000 0.4658022E-01 ( 1.268eV) occ=1.000 0.4658015E-01 ( 1.268eV) occ=1.000 -0.8918870E-01 ( -2.427eV) occ=1.000 -0.8918881E-01 ( -2.427eV) occ=1.000 -0.8918893E-01 ( -2.427eV) occ=1.000 -0.1892231E+00 ( -5.149eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.310 0.310> orbital energies: 0.4315400E+00 ( 11.743eV) occ=1.000 0.3118359E+00 ( 8.486eV) occ=1.000 0.3079816E+00 ( 8.381eV) occ=1.000 0.3078856E+00 ( 8.378eV) occ=1.000 0.3078856E+00 ( 8.378eV) occ=1.000 0.2757167E+00 ( 7.503eV) occ=1.000 0.2172879E+00 ( 5.913eV) occ=1.000 0.2172879E+00 ( 5.913eV) occ=1.000 0.1670194E+00 ( 4.545eV) occ=1.000 0.1670193E+00 ( 4.545eV) occ=1.000 0.1426363E+00 ( 3.881eV) occ=1.000 0.8553047E-01 ( 2.327eV) occ=1.000 -0.2822982E-01 ( -0.768eV) occ=1.000 -0.1182055E+00 ( -3.217eV) occ=1.000 -0.1182056E+00 ( -3.217eV) occ=1.000 -0.2253477E+00 ( -6.132eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.310 0.310 0.310> orbital energies: 0.3973868E+00 ( 10.814eV) occ=1.000 0.3973866E+00 ( 10.814eV) occ=1.000 0.3378067E+00 ( 9.192eV) occ=1.000 0.3378066E+00 ( 9.192eV) occ=1.000 0.3378065E+00 ( 9.192eV) occ=1.000 0.3012291E+00 ( 8.197eV) occ=1.000 0.3012290E+00 ( 8.197eV) occ=1.000 0.3012289E+00 ( 8.197eV) occ=1.000 0.1426374E+00 ( 3.881eV) occ=1.000 0.4658039E-01 ( 1.268eV) occ=1.000 0.4658026E-01 ( 1.268eV) occ=1.000 0.4658013E-01 ( 1.268eV) occ=1.000 -0.8918870E-01 ( -2.427eV) occ=1.000 -0.8918882E-01 ( -2.427eV) occ=1.000 -0.8918892E-01 ( -2.427eV) occ=1.000 -0.1892231E+00 ( -5.149eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.310 0.000 0.310> orbital energies: 0.4315401E+00 ( 11.743eV) occ=1.000 0.3118360E+00 ( 8.486eV) occ=1.000 0.3079817E+00 ( 8.381eV) occ=1.000 0.3078856E+00 ( 8.378eV) occ=1.000 0.3078855E+00 ( 8.378eV) occ=1.000 0.2757165E+00 ( 7.503eV) occ=1.000 0.2172879E+00 ( 5.913eV) occ=1.000 0.2172877E+00 ( 5.913eV) occ=1.000 0.1670196E+00 ( 4.545eV) occ=1.000 0.1670194E+00 ( 4.545eV) occ=1.000 0.1426363E+00 ( 3.881eV) occ=1.000 0.8553026E-01 ( 2.327eV) occ=1.000 -0.2822974E-01 ( -0.768eV) occ=1.000 -0.1182055E+00 ( -3.217eV) occ=1.000 -0.1182057E+00 ( -3.217eV) occ=1.000 -0.2253477E+00 ( -6.132eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.310> orbital energies: 0.4005910E+00 ( 10.901eV) occ=1.000 0.3885917E+00 ( 10.574eV) occ=1.000 0.3885915E+00 ( 10.574eV) occ=1.000 0.2892617E+00 ( 7.871eV) occ=1.000 0.2892616E+00 ( 7.871eV) occ=1.000 0.2219833E+00 ( 6.041eV) occ=1.000 0.1992175E+00 ( 5.421eV) occ=1.000 0.1992156E+00 ( 5.421eV) occ=1.000 0.1992156E+00 ( 5.421eV) occ=1.000 0.1992156E+00 ( 5.421eV) occ=1.000 0.3868230E-01 ( 1.053eV) occ=1.000 0.3868109E-01 ( 1.053eV) occ=1.000 0.3868091E-01 ( 1.053eV) occ=1.000 0.3868080E-01 ( 1.053eV) occ=1.000 -0.1524286E+00 ( -4.148eV) occ=1.000 -0.2623134E+00 ( -7.138eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.310 0.000 -0.310> orbital energies: 0.4315400E+00 ( 11.743eV) occ=1.000 0.3118360E+00 ( 8.486eV) occ=1.000 0.3079816E+00 ( 8.381eV) occ=1.000 0.3078857E+00 ( 8.378eV) occ=1.000 0.3078854E+00 ( 8.378eV) occ=1.000 0.2757166E+00 ( 7.503eV) occ=1.000 0.2172879E+00 ( 5.913eV) occ=1.000 0.2172878E+00 ( 5.913eV) occ=1.000 0.1670194E+00 ( 4.545eV) occ=1.000 0.1670193E+00 ( 4.545eV) occ=1.000 0.1426363E+00 ( 3.881eV) occ=1.000 0.8553040E-01 ( 2.327eV) occ=1.000 -0.2822979E-01 ( -0.768eV) occ=1.000 -0.1182055E+00 ( -3.217eV) occ=1.000 -0.1182056E+00 ( -3.217eV) occ=1.000 -0.2253477E+00 ( -6.132eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.310 -0.310 0.310> orbital energies: 0.3973868E+00 ( 10.814eV) occ=1.000 0.3973867E+00 ( 10.814eV) occ=1.000 0.3378067E+00 ( 9.192eV) occ=1.000 0.3378066E+00 ( 9.192eV) occ=1.000 0.3378066E+00 ( 9.192eV) occ=1.000 0.3012290E+00 ( 8.197eV) occ=1.000 0.3012289E+00 ( 8.197eV) occ=1.000 0.3012288E+00 ( 8.197eV) occ=1.000 0.1426373E+00 ( 3.881eV) occ=1.000 0.4658043E-01 ( 1.268eV) occ=1.000 0.4658033E-01 ( 1.268eV) occ=1.000 0.4658022E-01 ( 1.268eV) occ=1.000 -0.8918872E-01 ( -2.427eV) occ=1.000 -0.8918886E-01 ( -2.427eV) occ=1.000 -0.8918894E-01 ( -2.427eV) occ=1.000 -0.1892230E+00 ( -5.149eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.310 -0.310> orbital energies: 0.4315401E+00 ( 11.743eV) occ=1.000 0.3118360E+00 ( 8.486eV) occ=1.000 0.3079817E+00 ( 8.381eV) occ=1.000 0.3078855E+00 ( 8.378eV) occ=1.000 0.3078855E+00 ( 8.378eV) occ=1.000 0.2757165E+00 ( 7.503eV) occ=1.000 0.2172878E+00 ( 5.913eV) occ=1.000 0.2172878E+00 ( 5.913eV) occ=1.000 0.1670196E+00 ( 4.545eV) occ=1.000 0.1670195E+00 ( 4.545eV) occ=1.000 0.1426363E+00 ( 3.881eV) occ=1.000 0.8553020E-01 ( 2.327eV) occ=1.000 -0.2822971E-01 ( -0.768eV) occ=1.000 -0.1182055E+00 ( -3.217eV) occ=1.000 -0.1182056E+00 ( -3.217eV) occ=1.000 -0.2253477E+00 ( -6.132eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.310 0.310 -0.310> orbital energies: 0.3973868E+00 ( 10.814eV) occ=1.000 0.3973867E+00 ( 10.814eV) occ=1.000 0.3378066E+00 ( 9.192eV) occ=1.000 0.3378066E+00 ( 9.192eV) occ=1.000 0.3378065E+00 ( 9.192eV) occ=1.000 0.3012292E+00 ( 8.197eV) occ=1.000 0.3012290E+00 ( 8.197eV) occ=1.000 0.3012289E+00 ( 8.197eV) occ=1.000 0.1426373E+00 ( 3.881eV) occ=1.000 0.4658037E-01 ( 1.268eV) occ=1.000 0.4658031E-01 ( 1.268eV) occ=1.000 0.4658014E-01 ( 1.268eV) occ=1.000 -0.8918869E-01 ( -2.427eV) occ=1.000 -0.8918884E-01 ( -2.427eV) occ=1.000 -0.8918893E-01 ( -2.427eV) occ=1.000 -0.1892231E+00 ( -5.149eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.310 0.310 0.000> orbital energies: 0.4315400E+00 ( 11.743eV) occ=1.000 0.3118359E+00 ( 8.486eV) occ=1.000 0.3079816E+00 ( 8.381eV) occ=1.000 0.3078857E+00 ( 8.378eV) occ=1.000 0.3078855E+00 ( 8.378eV) occ=1.000 0.2757166E+00 ( 7.503eV) occ=1.000 0.2172879E+00 ( 5.913eV) occ=1.000 0.2172878E+00 ( 5.913eV) occ=1.000 0.1670194E+00 ( 4.545eV) occ=1.000 0.1670193E+00 ( 4.545eV) occ=1.000 0.1426363E+00 ( 3.881eV) occ=1.000 0.8553039E-01 ( 2.327eV) occ=1.000 -0.2822979E-01 ( -0.768eV) occ=1.000 -0.1182055E+00 ( -3.217eV) occ=1.000 -0.1182056E+00 ( -3.217eV) occ=1.000 -0.2253477E+00 ( -6.132eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.310 0.000> orbital energies: 0.4005910E+00 ( 10.901eV) occ=1.000 0.3885916E+00 ( 10.574eV) occ=1.000 0.3885915E+00 ( 10.574eV) occ=1.000 0.2892617E+00 ( 7.871eV) occ=1.000 0.2892616E+00 ( 7.871eV) occ=1.000 0.2219833E+00 ( 6.041eV) occ=1.000 0.1992176E+00 ( 5.421eV) occ=1.000 0.1992157E+00 ( 5.421eV) occ=1.000 0.1992156E+00 ( 5.421eV) occ=1.000 0.1992155E+00 ( 5.421eV) occ=1.000 0.3868236E-01 ( 1.053eV) occ=1.000 0.3868113E-01 ( 1.053eV) occ=1.000 0.3868091E-01 ( 1.053eV) occ=1.000 0.3868081E-01 ( 1.053eV) occ=1.000 -0.1524286E+00 ( -4.148eV) occ=1.000 -0.2623134E+00 ( -7.138eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.310 -0.310 0.000> orbital energies: 0.4315402E+00 ( 11.743eV) occ=1.000 0.3118360E+00 ( 8.486eV) occ=1.000 0.3079816E+00 ( 8.381eV) occ=1.000 0.3078855E+00 ( 8.378eV) occ=1.000 0.3078855E+00 ( 8.378eV) occ=1.000 0.2757165E+00 ( 7.503eV) occ=1.000 0.2172879E+00 ( 5.913eV) occ=1.000 0.2172878E+00 ( 5.913eV) occ=1.000 0.1670196E+00 ( 4.545eV) occ=1.000 0.1670194E+00 ( 4.545eV) occ=1.000 0.1426363E+00 ( 3.881eV) occ=1.000 0.8553027E-01 ( 2.327eV) occ=1.000 -0.2822973E-01 ( -0.768eV) occ=1.000 -0.1182055E+00 ( -3.217eV) occ=1.000 -0.1182056E+00 ( -3.217eV) occ=1.000 -0.2253477E+00 ( -6.132eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.310 0.000 0.000> orbital energies: 0.4005910E+00 ( 10.901eV) occ=1.000 0.3885917E+00 ( 10.574eV) occ=1.000 0.3885915E+00 ( 10.574eV) occ=1.000 0.2892617E+00 ( 7.871eV) occ=1.000 0.2892615E+00 ( 7.871eV) occ=1.000 0.2219833E+00 ( 6.041eV) occ=1.000 0.1992176E+00 ( 5.421eV) occ=1.000 0.1992156E+00 ( 5.421eV) occ=1.000 0.1992156E+00 ( 5.421eV) occ=1.000 0.1992155E+00 ( 5.421eV) occ=1.000 0.3868241E-01 ( 1.053eV) occ=1.000 0.3868102E-01 ( 1.053eV) occ=1.000 0.3868092E-01 ( 1.053eV) occ=1.000 0.3868085E-01 ( 1.053eV) occ=1.000 -0.1524286E+00 ( -4.148eV) occ=1.000 -0.2623134E+00 ( -7.138eV) 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: 0.4816104E+00 ( 13.105eV) occ=1.000 0.4816104E+00 ( 13.105eV) occ=1.000 0.4816102E+00 ( 13.105eV) occ=1.000 0.2533646E+00 ( 6.894eV) occ=1.000 0.2533646E+00 ( 6.894eV) occ=1.000 0.2533645E+00 ( 6.894eV) occ=1.000 0.2533645E+00 ( 6.894eV) occ=1.000 0.2533645E+00 ( 6.894eV) occ=1.000 0.2533644E+00 ( 6.894eV) occ=1.000 0.1894007E-01 ( 0.515eV) occ=1.000 0.1893992E-01 ( 0.515eV) occ=1.000 0.1893826E-01 ( 0.515eV) occ=1.000 0.1893809E-01 ( 0.515eV) occ=1.000 0.1893803E-01 ( 0.515eV) occ=1.000 0.1893796E-01 ( 0.515eV) occ=1.000 -0.2998204E+00 ( -8.159eV) occ=1.000 Total BAND energy : -0.4562104771E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.312648E+01 main loop : 0.116925E+02 epilogue : 0.893884E+00 total : 0.157129E+02 cputime/step: 0.365391E+00 ( 32 evalulations, 14 linesearches) Time spent doing total step FFTs : 0.403899E+00 0.126219E-01 dot products : 0.336620E+01 0.105194E+00 geodesic : 0.198876E+01 0.621489E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.471040E+00 0.147200E-01 local pseudopotentials : 0.791073E-03 0.247210E-04 non-local pseudopotentials : 0.113525E+01 0.354766E-01 hartree potentials : 0.648451E-02 0.202641E-03 ion-ion interaction : 0.594120E-01 0.185663E-02 structure factors : 0.184102E-01 0.575319E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.430936E+00 0.134667E-01 queue fft : 0.549662E+01 0.171770E+00 queue fft (serial) : 0.375272E+01 0.117272E+00 queue fft (message passing): 0.158285E+01 0.494641E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:49:26 2012 <<< Line search: step= 1.00 grad=-1.1D-03 hess= 8.6D-05 energy= -45.621048 mode=restrict new step= 4.00 predicted energy= -45.622919 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.77513229 1.77513229 3 C 6.0000 1.77513229 1.77513229 0.00000000 4 C 6.0000 1.77513229 0.00000000 1.77513229 5 C 6.0000 2.66269843 0.88756614 2.66269843 6 C 6.0000 0.88756614 0.88756614 0.88756614 7 C 6.0000 0.88756614 2.66269843 2.66269843 8 C 6.0000 2.66269843 2.66269843 0.88756614 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.550 0.000 0.000 > a2=< 0.000 3.550 0.000 > a3=< 0.000 0.000 3.550 > a= 3.550 b= 3.550 c= 3.550 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.7 reciprocal lattice vectors in a.u. b1=< 0.937 0.000 0.000 > b2=< 0.000 0.937 0.000 > b3=< 0.000 0.000 0.937 > Atomic Mass ----------- C 12.000000 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:49:27 2012 <<< ================ 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 - Spline fitted, nray= 2639 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.211152E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.172330E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.211151E-04 ( 0.160000E+02) - error(after)= 0.106581E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.172329E-04 ( 0.160000E+02) - error(after)= 0.532907E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.198063E-04 ( 0.160000E+02) - error(after)= 0.142109E-13 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.172329E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.211152E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.172330E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.211151E-04 ( 0.160000E+02) - error(after)= 0.177636E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.172330E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.197994E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.172329E-04 ( 0.160000E+02) - error(after)= 0.532907E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.197994E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 14 - error(before)= 0.279296E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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=< 6.709 0.000 0.000 > a2=< 0.000 6.709 0.000 > a3=< 0.000 0.000 6.709 > reciprocal: b1=< 0.937 0.000 0.000 > b2=< 0.000 0.937 0.000 > b3=< 0.000 0.000 0.937 > lattice: a= 6.709 b= 6.709 c= 6.709 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 302.0 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=< 0.312 0.312 0.312> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.312 0.312> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.312 0.312 0.312> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.312 0.000 0.312> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.312> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.312 0.000 -0.312> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.312 -0.312 0.312> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.312 -0.312> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.312 0.312 -0.312> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.312 0.312 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.312 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.312 -0.312 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.312 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:49:29 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562165305E+02 -0.53689E-05 0.26623E-03 20 -0.4562166129E+02 -0.81923E-07 0.29101E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:49:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562166129E+02 ( -0.57027E+01/ion) total orbital energy: 0.5266795228E+01 ( 0.32917E+00/electron) hartree energy : 0.3845737043E+01 ( 0.24036E+00/electron) exc-corr energy : -0.1430039634E+02 ( -0.89377E+00/electron) ion-ion energy : -0.5138674550E+02 ( -0.64233E+01/ion) K.S. kinetic energy : 0.3277517677E+02 ( 0.20484E+01/electron) K.S. V_l energy : -0.4792338997E+01 ( -0.29952E+00/electron) K.S. V_nl energy : -0.3749272094E+00 ( -0.23433E-01/electron) K.S. V_Hart energy : 0.7691474087E+01 ( 0.48072E+00/electron) K.S. V_xc energy : -0.1864442236E+02 ( -0.11653E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4918421826E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.312 0.312 0.312> orbital energies: 0.4082610E+00 ( 11.109eV) occ=1.000 0.4082609E+00 ( 11.109eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3110788E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.1504342E+00 ( 4.094eV) occ=1.000 0.5283060E-01 ( 1.438eV) occ=1.000 0.5283059E-01 ( 1.438eV) occ=1.000 0.5283055E-01 ( 1.438eV) occ=1.000 -0.8264614E-01 ( -2.249eV) occ=1.000 -0.8264615E-01 ( -2.249eV) occ=1.000 -0.8264616E-01 ( -2.249eV) occ=1.000 -0.1844997E+00 ( -5.021eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.312 0.312> orbital energies: 0.4430507E+00 ( 12.056eV) occ=1.000 0.3210242E+00 ( 8.736eV) occ=1.000 0.3172616E+00 ( 8.633eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.2857578E+00 ( 7.776eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1487799E+00 ( 4.049eV) occ=1.000 0.9373795E-01 ( 2.551eV) occ=1.000 -0.2068539E-01 ( -0.563eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.2211574E+00 ( -6.018eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.312 0.312 0.312> orbital energies: 0.4082610E+00 ( 11.109eV) occ=1.000 0.4082609E+00 ( 11.109eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.1504342E+00 ( 4.094eV) occ=1.000 0.5283061E-01 ( 1.438eV) occ=1.000 0.5283059E-01 ( 1.438eV) occ=1.000 0.5283055E-01 ( 1.438eV) occ=1.000 -0.8264614E-01 ( -2.249eV) occ=1.000 -0.8264615E-01 ( -2.249eV) occ=1.000 -0.8264617E-01 ( -2.249eV) occ=1.000 -0.1844997E+00 ( -5.021eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.312 0.000 0.312> orbital energies: 0.4430507E+00 ( 12.056eV) occ=1.000 0.3210243E+00 ( 8.736eV) occ=1.000 0.3172616E+00 ( 8.633eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.2857577E+00 ( 7.776eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1487799E+00 ( 4.049eV) occ=1.000 0.9373790E-01 ( 2.551eV) occ=1.000 -0.2068537E-01 ( -0.563eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.2211574E+00 ( -6.018eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.312> orbital energies: 0.4128617E+00 ( 11.235eV) occ=1.000 0.3991176E+00 ( 10.861eV) occ=1.000 0.3991175E+00 ( 10.861eV) occ=1.000 0.2980539E+00 ( 8.111eV) occ=1.000 0.2980539E+00 ( 8.111eV) occ=1.000 0.2324082E+00 ( 6.324eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062213E+00 ( 5.612eV) occ=1.000 0.4696127E-01 ( 1.278eV) occ=1.000 0.4696126E-01 ( 1.278eV) occ=1.000 0.4696120E-01 ( 1.278eV) occ=1.000 0.4696119E-01 ( 1.278eV) occ=1.000 -0.1472435E+00 ( -4.007eV) occ=1.000 -0.2586214E+00 ( -7.038eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.312 0.000 -0.312> orbital energies: 0.4430507E+00 ( 12.056eV) occ=1.000 0.3210242E+00 ( 8.736eV) occ=1.000 0.3172616E+00 ( 8.633eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.2857577E+00 ( 7.776eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1487799E+00 ( 4.049eV) occ=1.000 0.9373794E-01 ( 2.551eV) occ=1.000 -0.2068538E-01 ( -0.563eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.2211574E+00 ( -6.018eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.312 -0.312 0.312> orbital energies: 0.4082610E+00 ( 11.109eV) occ=1.000 0.4082610E+00 ( 11.109eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.1504342E+00 ( 4.094eV) occ=1.000 0.5283061E-01 ( 1.438eV) occ=1.000 0.5283060E-01 ( 1.438eV) occ=1.000 0.5283059E-01 ( 1.438eV) occ=1.000 -0.8264614E-01 ( -2.249eV) occ=1.000 -0.8264616E-01 ( -2.249eV) occ=1.000 -0.8264617E-01 ( -2.249eV) occ=1.000 -0.1844997E+00 ( -5.021eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.312 -0.312> orbital energies: 0.4430507E+00 ( 12.056eV) occ=1.000 0.3210243E+00 ( 8.736eV) occ=1.000 0.3172616E+00 ( 8.633eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.2857577E+00 ( 7.776eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.1763661E+00 ( 4.799eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1487799E+00 ( 4.049eV) occ=1.000 0.9373788E-01 ( 2.551eV) occ=1.000 -0.2068536E-01 ( -0.563eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.2211574E+00 ( -6.018eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.312 0.312 -0.312> orbital energies: 0.4082610E+00 ( 11.109eV) occ=1.000 0.4082609E+00 ( 11.109eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3475246E+00 ( 9.457eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.3110787E+00 ( 8.465eV) occ=1.000 0.1504342E+00 ( 4.094eV) occ=1.000 0.5283061E-01 ( 1.438eV) occ=1.000 0.5283059E-01 ( 1.438eV) occ=1.000 0.5283055E-01 ( 1.438eV) occ=1.000 -0.8264614E-01 ( -2.249eV) occ=1.000 -0.8264615E-01 ( -2.249eV) occ=1.000 -0.8264617E-01 ( -2.249eV) occ=1.000 -0.1844997E+00 ( -5.021eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.312 0.312 0.000> orbital energies: 0.4430507E+00 ( 12.056eV) occ=1.000 0.3210242E+00 ( 8.736eV) occ=1.000 0.3172616E+00 ( 8.633eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.2857578E+00 ( 7.776eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1487799E+00 ( 4.049eV) occ=1.000 0.9373794E-01 ( 2.551eV) occ=1.000 -0.2068539E-01 ( -0.563eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.2211574E+00 ( -6.018eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.312 0.000> orbital energies: 0.4128617E+00 ( 11.235eV) occ=1.000 0.3991176E+00 ( 10.861eV) occ=1.000 0.3991176E+00 ( 10.861eV) occ=1.000 0.2980539E+00 ( 8.111eV) occ=1.000 0.2980539E+00 ( 8.111eV) occ=1.000 0.2324082E+00 ( 6.324eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062213E+00 ( 5.612eV) occ=1.000 0.2062213E+00 ( 5.612eV) occ=1.000 0.4696127E-01 ( 1.278eV) occ=1.000 0.4696125E-01 ( 1.278eV) occ=1.000 0.4696120E-01 ( 1.278eV) occ=1.000 0.4696119E-01 ( 1.278eV) occ=1.000 -0.1472435E+00 ( -4.007eV) occ=1.000 -0.2586214E+00 ( -7.038eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.312 -0.312 0.000> orbital energies: 0.4430507E+00 ( 12.056eV) occ=1.000 0.3210243E+00 ( 8.736eV) occ=1.000 0.3172616E+00 ( 8.633eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.3170956E+00 ( 8.629eV) occ=1.000 0.2857577E+00 ( 7.776eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.2250629E+00 ( 6.124eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1763660E+00 ( 4.799eV) occ=1.000 0.1487799E+00 ( 4.049eV) occ=1.000 0.9373789E-01 ( 2.551eV) occ=1.000 -0.2068537E-01 ( -0.563eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.1124835E+00 ( -3.061eV) occ=1.000 -0.2211574E+00 ( -6.018eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.312 0.000 0.000> orbital energies: 0.4128617E+00 ( 11.235eV) occ=1.000 0.3991176E+00 ( 10.861eV) occ=1.000 0.3991175E+00 ( 10.861eV) occ=1.000 0.2980539E+00 ( 8.111eV) occ=1.000 0.2980539E+00 ( 8.111eV) occ=1.000 0.2324082E+00 ( 6.324eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062214E+00 ( 5.612eV) occ=1.000 0.2062213E+00 ( 5.612eV) occ=1.000 0.4696126E-01 ( 1.278eV) occ=1.000 0.4696125E-01 ( 1.278eV) occ=1.000 0.4696121E-01 ( 1.278eV) occ=1.000 0.4696119E-01 ( 1.278eV) occ=1.000 -0.1472435E+00 ( -4.007eV) occ=1.000 -0.2586214E+00 ( -7.038eV) 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: 0.4938635E+00 ( 13.439eV) occ=1.000 0.4938635E+00 ( 13.439eV) occ=1.000 0.4938634E+00 ( 13.439eV) occ=1.000 0.2616384E+00 ( 7.120eV) occ=1.000 0.2616383E+00 ( 7.120eV) occ=1.000 0.2616383E+00 ( 7.120eV) occ=1.000 0.2616383E+00 ( 7.120eV) occ=1.000 0.2616383E+00 ( 7.120eV) occ=1.000 0.2616383E+00 ( 7.120eV) occ=1.000 0.2654619E-01 ( 0.722eV) occ=1.000 0.2654618E-01 ( 0.722eV) occ=1.000 0.2654617E-01 ( 0.722eV) occ=1.000 0.2654613E-01 ( 0.722eV) occ=1.000 0.2654611E-01 ( 0.722eV) occ=1.000 0.2654611E-01 ( 0.722eV) occ=1.000 -0.2966056E+00 ( -8.071eV) occ=1.000 Total BAND energy : -0.4562166129E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.179651E-05 |F|/nion = 0.224564E-06 max|Fatom|= 0.894734E-06 ( 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 - Spline fitted, nray= 2639 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00905 0.00000 0.00000 ) ( 0.00000 0.00905 0.00000 ) ( 0.00000 0.00000 0.00905 ) =================================================== |S| = 0.15679E-01 pressure = 0.905E-02 au = 0.266E+01 Mbar = 0.266E+03 GPa = 0.263E+07 atm dE/da = 0.00905 dE/db = 0.00905 dE/dc = 0.00905 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = -0.00001 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.185946E+01 main loop : 0.171043E+02 epilogue : 0.890641E+00 total : 0.198544E+02 cputime/step: 0.407244E+00 ( 42 evalulations, 19 linesearches) Time spent doing total step FFTs : 0.535403E+00 0.127477E-01 dot products : 0.474423E+01 0.112958E+00 geodesic : 0.264221E+01 0.629097E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.632784E+00 0.150663E-01 local pseudopotentials : 0.644803E-02 0.153525E-03 non-local pseudopotentials : 0.173992E+01 0.414267E-01 hartree potentials : 0.822997E-02 0.195952E-03 ion-ion interaction : 0.127899E+00 0.304522E-02 structure factors : 0.259893E-01 0.618792E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.573193E+00 0.136474E-01 queue fft : 0.719112E+01 0.171217E+00 queue fft (serial) : 0.490343E+01 0.116748E+00 queue fft (message passing): 0.207579E+01 0.494237E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:49:47 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -45.62166129 -1.6D-03 0.00905 0.00286 0.01777 0.05619 142.0 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:49:47 2012 <<< ================ 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 - Spline fitted, nray= 2639 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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=< 6.703 0.000 0.000 > a2=< 0.000 6.703 0.000 > a3=< 0.000 0.000 6.703 > reciprocal: b1=< 0.937 0.000 0.000 > b2=< 0.000 0.937 0.000 > b3=< 0.000 0.000 0.937 > lattice: a= 6.703 b= 6.703 c= 6.703 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 301.2 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=< 0.312 0.312 0.312> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.312 0.312> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.312 0.312 0.312> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.312 0.000 0.312> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.312> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.312 0.000 -0.312> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.312 -0.312 0.312> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.312 -0.312> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.312 0.312 -0.312> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.312 0.312 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.312 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.312 -0.312 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.312 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:49:50 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562180764E+02 -0.12332E-06 0.53392E-05 20 -0.4562180771E+02 -0.74491E-07 0.14319E-09 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:49:58 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562180771E+02 ( -0.57027E+01/ion) total orbital energy: 0.5304223274E+01 ( 0.33151E+00/electron) hartree energy : 0.3840212112E+01 ( 0.24001E+00/electron) exc-corr energy : -0.1430920407E+02 ( -0.89433E+00/electron) ion-ion energy : -0.5143270571E+02 ( -0.64291E+01/ion) K.S. kinetic energy : 0.3280987056E+02 ( 0.20506E+01/electron) K.S. V_l energy : -0.4783409548E+01 ( -0.29896E+00/electron) K.S. V_nl energy : -0.3797682065E+00 ( -0.23736E-01/electron) K.S. V_Hart energy : 0.7680424224E+01 ( 0.48003E+00/electron) K.S. V_xc energy : -0.1865609092E+02 ( -0.11660E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4918899152E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.312 0.312 0.312> orbital energies: 0.4098073E+00 ( 11.152eV) occ=1.000 0.4098073E+00 ( 11.152eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.1515504E+00 ( 4.124eV) occ=1.000 0.5372208E-01 ( 1.462eV) occ=1.000 0.5372207E-01 ( 1.462eV) occ=1.000 0.5372205E-01 ( 1.462eV) occ=1.000 -0.8171017E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.1838227E+00 ( -5.002eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.312 0.312> orbital energies: 0.4446894E+00 ( 12.101eV) occ=1.000 0.3223437E+00 ( 8.771eV) occ=1.000 0.3185817E+00 ( 8.669eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.2871934E+00 ( 7.815eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1496577E+00 ( 4.072eV) occ=1.000 0.9491373E-01 ( 2.583eV) occ=1.000 -0.1960521E-01 ( -0.533eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.2205575E+00 ( -6.002eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.312 0.312 0.312> orbital energies: 0.4098073E+00 ( 11.152eV) occ=1.000 0.4098073E+00 ( 11.152eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.1515504E+00 ( 4.124eV) occ=1.000 0.5372208E-01 ( 1.462eV) occ=1.000 0.5372207E-01 ( 1.462eV) occ=1.000 0.5372206E-01 ( 1.462eV) occ=1.000 -0.8171017E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.1838227E+00 ( -5.002eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.312 0.000 0.312> orbital energies: 0.4446894E+00 ( 12.101eV) occ=1.000 0.3223437E+00 ( 8.771eV) occ=1.000 0.3185817E+00 ( 8.669eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.2871934E+00 ( 7.815eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1496577E+00 ( 4.072eV) occ=1.000 0.9491371E-01 ( 2.583eV) occ=1.000 -0.1960520E-01 ( -0.533eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.2205575E+00 ( -6.002eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.312> orbital energies: 0.4146083E+00 ( 11.282eV) occ=1.000 0.4006122E+00 ( 10.901eV) occ=1.000 0.4006122E+00 ( 10.901eV) occ=1.000 0.2993082E+00 ( 8.145eV) occ=1.000 0.2993082E+00 ( 8.145eV) occ=1.000 0.2339047E+00 ( 6.365eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.4814712E-01 ( 1.310eV) occ=1.000 0.4814711E-01 ( 1.310eV) occ=1.000 0.4814708E-01 ( 1.310eV) occ=1.000 0.4814708E-01 ( 1.310eV) occ=1.000 -0.1465042E+00 ( -3.987eV) occ=1.000 -0.2580932E+00 ( -7.023eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.312 0.000 -0.312> orbital energies: 0.4446894E+00 ( 12.101eV) occ=1.000 0.3223437E+00 ( 8.771eV) occ=1.000 0.3185817E+00 ( 8.669eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.2871934E+00 ( 7.815eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1496577E+00 ( 4.072eV) occ=1.000 0.9491373E-01 ( 2.583eV) occ=1.000 -0.1960521E-01 ( -0.533eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.2205575E+00 ( -6.002eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.312 -0.312 0.312> orbital energies: 0.4098073E+00 ( 11.152eV) occ=1.000 0.4098073E+00 ( 11.152eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.1515504E+00 ( 4.124eV) occ=1.000 0.5372209E-01 ( 1.462eV) occ=1.000 0.5372208E-01 ( 1.462eV) occ=1.000 0.5372207E-01 ( 1.462eV) occ=1.000 -0.8171017E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.1838227E+00 ( -5.002eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.312 -0.312> orbital energies: 0.4446895E+00 ( 12.101eV) occ=1.000 0.3223437E+00 ( 8.771eV) occ=1.000 0.3185817E+00 ( 8.669eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.2871934E+00 ( 7.815eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1496577E+00 ( 4.072eV) occ=1.000 0.9491370E-01 ( 2.583eV) occ=1.000 -0.1960520E-01 ( -0.533eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.1116635E+00 ( -3.039eV) occ=1.000 -0.2205575E+00 ( -6.002eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.312 0.312 -0.312> orbital energies: 0.4098073E+00 ( 11.152eV) occ=1.000 0.4098073E+00 ( 11.152eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3489116E+00 ( 9.494eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.3124884E+00 ( 8.503eV) occ=1.000 0.1515504E+00 ( 4.124eV) occ=1.000 0.5372208E-01 ( 1.462eV) occ=1.000 0.5372207E-01 ( 1.462eV) occ=1.000 0.5372206E-01 ( 1.462eV) occ=1.000 -0.8171017E-01 ( -2.223eV) occ=1.000 -0.8171017E-01 ( -2.223eV) occ=1.000 -0.8171018E-01 ( -2.223eV) occ=1.000 -0.1838227E+00 ( -5.002eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.312 0.312 0.000> orbital energies: 0.4446894E+00 ( 12.101eV) occ=1.000 0.3223437E+00 ( 8.771eV) occ=1.000 0.3185817E+00 ( 8.669eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.2871934E+00 ( 7.815eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1496577E+00 ( 4.072eV) occ=1.000 0.9491373E-01 ( 2.583eV) occ=1.000 -0.1960521E-01 ( -0.533eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.2205575E+00 ( -6.002eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.312 0.000> orbital energies: 0.4146083E+00 ( 11.282eV) occ=1.000 0.4006122E+00 ( 10.901eV) occ=1.000 0.4006122E+00 ( 10.901eV) occ=1.000 0.2993082E+00 ( 8.145eV) occ=1.000 0.2993082E+00 ( 8.145eV) occ=1.000 0.2339047E+00 ( 6.365eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.4814712E-01 ( 1.310eV) occ=1.000 0.4814711E-01 ( 1.310eV) occ=1.000 0.4814708E-01 ( 1.310eV) occ=1.000 0.4814708E-01 ( 1.310eV) occ=1.000 -0.1465042E+00 ( -3.987eV) occ=1.000 -0.2580932E+00 ( -7.023eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.312 -0.312 0.000> orbital energies: 0.4446895E+00 ( 12.101eV) occ=1.000 0.3223437E+00 ( 8.771eV) occ=1.000 0.3185817E+00 ( 8.669eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.3184116E+00 ( 8.664eV) occ=1.000 0.2871934E+00 ( 7.815eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.2261730E+00 ( 6.155eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1777026E+00 ( 4.836eV) occ=1.000 0.1496577E+00 ( 4.072eV) occ=1.000 0.9491371E-01 ( 2.583eV) occ=1.000 -0.1960520E-01 ( -0.533eV) occ=1.000 -0.1116634E+00 ( -3.039eV) occ=1.000 -0.1116635E+00 ( -3.039eV) occ=1.000 -0.2205575E+00 ( -6.002eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.312 0.000 0.000> orbital energies: 0.4146083E+00 ( 11.282eV) occ=1.000 0.4006122E+00 ( 10.901eV) occ=1.000 0.4006122E+00 ( 10.901eV) occ=1.000 0.2993082E+00 ( 8.145eV) occ=1.000 0.2993082E+00 ( 8.145eV) occ=1.000 0.2339047E+00 ( 6.365eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.2072240E+00 ( 5.639eV) occ=1.000 0.4814712E-01 ( 1.310eV) occ=1.000 0.4814711E-01 ( 1.310eV) occ=1.000 0.4814709E-01 ( 1.310eV) occ=1.000 0.4814708E-01 ( 1.310eV) occ=1.000 -0.1465042E+00 ( -3.987eV) occ=1.000 -0.2580932E+00 ( -7.023eV) 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: 0.4956235E+00 ( 13.487eV) occ=1.000 0.4956235E+00 ( 13.487eV) occ=1.000 0.4956235E+00 ( 13.487eV) occ=1.000 0.2628101E+00 ( 7.151eV) occ=1.000 0.2628101E+00 ( 7.151eV) occ=1.000 0.2628101E+00 ( 7.151eV) occ=1.000 0.2628101E+00 ( 7.151eV) occ=1.000 0.2628101E+00 ( 7.151eV) occ=1.000 0.2628101E+00 ( 7.151eV) occ=1.000 0.2763158E-01 ( 0.752eV) occ=1.000 0.2763157E-01 ( 0.752eV) occ=1.000 0.2763157E-01 ( 0.752eV) occ=1.000 0.2763155E-01 ( 0.752eV) occ=1.000 0.2763154E-01 ( 0.752eV) occ=1.000 0.2763154E-01 ( 0.752eV) occ=1.000 -0.2961477E+00 ( -8.059eV) occ=1.000 Total BAND energy : -0.4562180771E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.283779E+01 main loop : 0.836187E+01 epilogue : 0.851991E+00 total : 0.120517E+02 cputime/step: 0.321611E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.328004E+00 0.126155E-01 dot products : 0.224952E+01 0.865200E-01 geodesic : 0.147732E+01 0.568201E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.383228E+00 0.147395E-01 local pseudopotentials : 0.724077E-03 0.278491E-04 non-local pseudopotentials : 0.912839E+00 0.351092E-01 hartree potentials : 0.504041E-02 0.193862E-03 ion-ion interaction : 0.188742E-01 0.725930E-03 structure factors : 0.147290E-01 0.566501E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.357559E+00 0.137523E-01 queue fft : 0.452769E+01 0.174142E+00 queue fft (serial) : 0.304533E+01 0.117128E+00 queue fft (message passing): 0.134628E+01 0.517799E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:49:59 2012 <<< Line search: step= 1.00 grad=-1.6D-04 hess= 1.6D-05 energy= -45.621808 mode=restrict new step= 4.00 predicted energy= -45.622050 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76878726 1.76878726 3 C 6.0000 1.76878726 1.76878726 0.00000000 4 C 6.0000 1.76878726 0.00000000 1.76878726 5 C 6.0000 2.65318089 0.88439363 2.65318089 6 C 6.0000 0.88439363 0.88439363 0.88439363 7 C 6.0000 0.88439363 2.65318089 2.65318089 8 C 6.0000 2.65318089 2.65318089 0.88439363 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:50:00 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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 : 298.8 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=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:50:02 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562204924E+02 -0.10201E-05 0.47927E-04 20 -0.4562205067E+02 -0.92716E-07 0.57731E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:50:13 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562205067E+02 ( -0.57028E+01/ion) total orbital energy: 0.5417667155E+01 ( 0.33860E+00/electron) hartree energy : 0.3824197573E+01 ( 0.23901E+00/electron) exc-corr energy : -0.1433597117E+02 ( -0.89600E+00/electron) ion-ion energy : -0.5157108098E+02 ( -0.64464E+01/ion) K.S. kinetic energy : 0.3291707341E+02 ( 0.20573E+01/electron) K.S. V_l energy : -0.4756997819E+01 ( -0.29731E+00/electron) K.S. V_nl energy : -0.3958484174E+00 ( -0.24741E-01/electron) K.S. V_Hart energy : 0.7648395146E+01 ( 0.47802E+00/electron) K.S. V_xc energy : -0.1869153190E+02 ( -0.11682E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920237831E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4144921E+00 ( 11.279eV) occ=1.000 0.4144921E+00 ( 11.279eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.1549340E+00 ( 4.216eV) occ=1.000 0.5642663E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.1817660E+00 ( -4.946eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4496539E+00 ( 12.236eV) occ=1.000 0.3263421E+00 ( 8.880eV) occ=1.000 0.3225821E+00 ( 8.778eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.2915402E+00 ( 7.933eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1523223E+00 ( 4.145eV) occ=1.000 0.9847567E-01 ( 2.680eV) occ=1.000 -0.1633129E-01 ( -0.444eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.2187326E+00 ( -5.952eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4144921E+00 ( 11.279eV) occ=1.000 0.4144921E+00 ( 11.279eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.1549340E+00 ( 4.216eV) occ=1.000 0.5642663E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.1817660E+00 ( -4.946eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4496539E+00 ( 12.236eV) occ=1.000 0.3263421E+00 ( 8.880eV) occ=1.000 0.3225821E+00 ( 8.778eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.2915402E+00 ( 7.933eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1523223E+00 ( 4.145eV) occ=1.000 0.9847567E-01 ( 2.680eV) occ=1.000 -0.1633129E-01 ( -0.444eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.2187326E+00 ( -5.952eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4198961E+00 ( 11.426eV) occ=1.000 0.4051394E+00 ( 11.024eV) occ=1.000 0.4051394E+00 ( 11.024eV) occ=1.000 0.3031095E+00 ( 8.248eV) occ=1.000 0.3031095E+00 ( 8.248eV) occ=1.000 0.2384356E+00 ( 6.488eV) occ=1.000 0.2102647E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.5174042E-01 ( 1.408eV) occ=1.000 0.5174041E-01 ( 1.408eV) occ=1.000 0.5174040E-01 ( 1.408eV) occ=1.000 0.5174040E-01 ( 1.408eV) occ=1.000 -0.1442592E+00 ( -3.926eV) occ=1.000 -0.2564847E+00 ( -6.979eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4496539E+00 ( 12.236eV) occ=1.000 0.3263421E+00 ( 8.880eV) occ=1.000 0.3225821E+00 ( 8.778eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.2915402E+00 ( 7.933eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1523223E+00 ( 4.145eV) occ=1.000 0.9847567E-01 ( 2.680eV) occ=1.000 -0.1633129E-01 ( -0.444eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.2187326E+00 ( -5.952eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4144921E+00 ( 11.279eV) occ=1.000 0.4144921E+00 ( 11.279eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3167600E+00 ( 8.620eV) occ=1.000 0.3167600E+00 ( 8.620eV) occ=1.000 0.3167600E+00 ( 8.620eV) occ=1.000 0.1549340E+00 ( 4.216eV) occ=1.000 0.5642663E-01 ( 1.535eV) occ=1.000 0.5642663E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887226E-01 ( -2.146eV) occ=1.000 -0.1817660E+00 ( -4.946eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4496539E+00 ( 12.236eV) occ=1.000 0.3263421E+00 ( 8.880eV) occ=1.000 0.3225821E+00 ( 8.778eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.2915402E+00 ( 7.933eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1523223E+00 ( 4.145eV) occ=1.000 0.9847566E-01 ( 2.680eV) occ=1.000 -0.1633129E-01 ( -0.444eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.2187326E+00 ( -5.952eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4144921E+00 ( 11.279eV) occ=1.000 0.4144921E+00 ( 11.279eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3531142E+00 ( 9.609eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.3167601E+00 ( 8.620eV) occ=1.000 0.1549340E+00 ( 4.216eV) occ=1.000 0.5642663E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 0.5642662E-01 ( 1.535eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887225E-01 ( -2.146eV) occ=1.000 -0.7887226E-01 ( -2.146eV) occ=1.000 -0.1817660E+00 ( -4.946eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4496539E+00 ( 12.236eV) occ=1.000 0.3263421E+00 ( 8.880eV) occ=1.000 0.3225821E+00 ( 8.778eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.2915402E+00 ( 7.933eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1523223E+00 ( 4.145eV) occ=1.000 0.9847567E-01 ( 2.680eV) occ=1.000 -0.1633129E-01 ( -0.444eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.2187326E+00 ( -5.952eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4198961E+00 ( 11.426eV) occ=1.000 0.4051394E+00 ( 11.024eV) occ=1.000 0.4051394E+00 ( 11.024eV) occ=1.000 0.3031095E+00 ( 8.248eV) occ=1.000 0.3031095E+00 ( 8.248eV) occ=1.000 0.2384356E+00 ( 6.488eV) occ=1.000 0.2102647E+00 ( 5.722eV) occ=1.000 0.2102647E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.5174041E-01 ( 1.408eV) occ=1.000 0.5174041E-01 ( 1.408eV) occ=1.000 0.5174040E-01 ( 1.408eV) occ=1.000 0.5174040E-01 ( 1.408eV) occ=1.000 -0.1442592E+00 ( -3.926eV) occ=1.000 -0.2564847E+00 ( -6.979eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4496539E+00 ( 12.236eV) occ=1.000 0.3263421E+00 ( 8.880eV) occ=1.000 0.3225821E+00 ( 8.778eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.3223998E+00 ( 8.773eV) occ=1.000 0.2915402E+00 ( 7.933eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.2295396E+00 ( 6.246eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1817498E+00 ( 4.946eV) occ=1.000 0.1523223E+00 ( 4.145eV) occ=1.000 0.9847566E-01 ( 2.680eV) occ=1.000 -0.1633129E-01 ( -0.444eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.1091754E+00 ( -2.971eV) occ=1.000 -0.2187326E+00 ( -5.952eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4198961E+00 ( 11.426eV) occ=1.000 0.4051394E+00 ( 11.024eV) occ=1.000 0.4051394E+00 ( 11.024eV) occ=1.000 0.3031095E+00 ( 8.248eV) occ=1.000 0.3031095E+00 ( 8.248eV) occ=1.000 0.2384356E+00 ( 6.488eV) occ=1.000 0.2102647E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.2102646E+00 ( 5.722eV) occ=1.000 0.5174042E-01 ( 1.408eV) occ=1.000 0.5174041E-01 ( 1.408eV) occ=1.000 0.5174040E-01 ( 1.408eV) occ=1.000 0.5174040E-01 ( 1.408eV) occ=1.000 -0.1442592E+00 ( -3.926eV) occ=1.000 -0.2564847E+00 ( -6.979eV) 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: 0.5009549E+00 ( 13.632eV) occ=1.000 0.5009549E+00 ( 13.632eV) occ=1.000 0.5009549E+00 ( 13.632eV) occ=1.000 0.2663618E+00 ( 7.248eV) occ=1.000 0.2663618E+00 ( 7.248eV) occ=1.000 0.2663618E+00 ( 7.248eV) occ=1.000 0.2663618E+00 ( 7.248eV) occ=1.000 0.2663618E+00 ( 7.248eV) occ=1.000 0.2663618E+00 ( 7.248eV) occ=1.000 0.3092063E-01 ( 0.841eV) occ=1.000 0.3092063E-01 ( 0.841eV) occ=1.000 0.3092063E-01 ( 0.841eV) occ=1.000 0.3092062E-01 ( 0.841eV) occ=1.000 0.3092062E-01 ( 0.841eV) occ=1.000 0.3092062E-01 ( 0.841eV) occ=1.000 -0.2947509E+00 ( -8.021eV) occ=1.000 Total BAND energy : -0.4562205067E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.278752E-06 |F|/nion = 0.348440E-07 max|Fatom|= 0.123057E-06 ( 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 - Spline fitted, nray= 2638 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00176 0.00000 0.00000 ) ( 0.00000 0.00176 0.00000 ) ( 0.00000 0.00000 0.00176 ) =================================================== |S| = 0.30454E-02 pressure = 0.176E-02 au = 0.517E+00 Mbar = 0.517E+02 GPa = 0.511E+06 atm dE/da = 0.00176 dE/db = 0.00176 dE/dc = 0.00176 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.181985E+01 main loop : 0.128194E+02 epilogue : 0.854806E+00 total : 0.154941E+02 cputime/step: 0.377042E+00 ( 34 evalulations, 15 linesearches) Time spent doing total step FFTs : 0.435932E+00 0.128215E-01 dot products : 0.343226E+01 0.100949E+00 geodesic : 0.204213E+01 0.600626E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.514564E+00 0.151342E-01 local pseudopotentials : 0.644469E-02 0.189550E-03 non-local pseudopotentials : 0.144575E+01 0.425219E-01 hartree potentials : 0.664019E-02 0.195300E-03 ion-ion interaction : 0.884733E-01 0.260216E-02 structure factors : 0.216667E-01 0.637257E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.476169E+00 0.140050E-01 queue fft : 0.592568E+01 0.174285E+00 queue fft (serial) : 0.398263E+01 0.117136E+00 queue fft (message passing): 0.176577E+01 0.519345E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:50:15 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -45.62205067 -3.9D-04 0.00176 0.00056 0.00758 0.02398 170.7 ********************************************************** * * * 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 Mon Jan 30 13:50:15 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:50:18 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562204679E+02 -0.16201E-07 0.28312E-06 20 -0.4562204680E+02 -0.83554E-08 0.22078E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:50:27 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562204680E+02 ( -0.57028E+01/ion) total orbital energy: 0.5426261424E+01 ( 0.33914E+00/electron) hartree energy : 0.3822903102E+01 ( 0.23893E+00/electron) exc-corr energy : -0.1433797996E+02 ( -0.89612E+00/electron) ion-ion energy : -0.5158161909E+02 ( -0.64477E+01/ion) K.S. kinetic energy : 0.3292505742E+02 ( 0.20578E+01/electron) K.S. V_l energy : -0.4754947291E+01 ( -0.29718E+00/electron) K.S. V_nl energy : -0.3970159145E+00 ( -0.24813E-01/electron) K.S. V_Hart energy : 0.7645806205E+01 ( 0.47786E+00/electron) K.S. V_xc energy : -0.1869419393E+02 ( -0.11684E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920371352E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4148470E+00 ( 11.289eV) occ=1.000 0.4148470E+00 ( 11.289eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.1551901E+00 ( 4.223eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.1816110E+00 ( -4.942eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4500301E+00 ( 12.246eV) occ=1.000 0.3266448E+00 ( 8.889eV) occ=1.000 0.3228851E+00 ( 8.786eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.2918693E+00 ( 7.942eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1525239E+00 ( 4.150eV) occ=1.000 0.9874511E-01 ( 2.687eV) occ=1.000 -0.1608373E-01 ( -0.438eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.2185952E+00 ( -5.948eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4148470E+00 ( 11.289eV) occ=1.000 0.4148470E+00 ( 11.289eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.1551901E+00 ( 4.223eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 -0.7865786E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.1816110E+00 ( -4.942eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4500300E+00 ( 12.246eV) occ=1.000 0.3266498E+00 ( 8.889eV) occ=1.000 0.3228851E+00 ( 8.786eV) occ=1.000 0.3227067E+00 ( 8.781eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.2918693E+00 ( 7.942eV) occ=1.000 0.2297948E+00 ( 6.253eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.1820604E+00 ( 4.954eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1525241E+00 ( 4.150eV) occ=1.000 0.9874716E-01 ( 2.687eV) occ=1.000 -0.1608371E-01 ( -0.438eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.2185952E+00 ( -5.948eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4202967E+00 ( 11.437eV) occ=1.000 0.4054822E+00 ( 11.034eV) occ=1.000 0.4054822E+00 ( 11.034eV) occ=1.000 0.3033972E+00 ( 8.256eV) occ=1.000 0.3033972E+00 ( 8.256eV) occ=1.000 0.2387788E+00 ( 6.498eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 -0.1440898E+00 ( -3.921eV) occ=1.000 -0.2563638E+00 ( -6.976eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4500300E+00 ( 12.246eV) occ=1.000 0.3266498E+00 ( 8.889eV) occ=1.000 0.3228851E+00 ( 8.786eV) occ=1.000 0.3227067E+00 ( 8.781eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.2918693E+00 ( 7.942eV) occ=1.000 0.2297948E+00 ( 6.253eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.1820604E+00 ( 4.954eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1525241E+00 ( 4.150eV) occ=1.000 0.9874716E-01 ( 2.687eV) occ=1.000 -0.1608371E-01 ( -0.438eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.2185952E+00 ( -5.948eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4148470E+00 ( 11.289eV) occ=1.000 0.4148470E+00 ( 11.289eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.1551901E+00 ( 4.223eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663103E-01 ( 1.541eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.1816110E+00 ( -4.942eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4500300E+00 ( 12.246eV) occ=1.000 0.3266549E+00 ( 8.889eV) occ=1.000 0.3228851E+00 ( 8.786eV) occ=1.000 0.3227115E+00 ( 8.781eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.2918693E+00 ( 7.942eV) occ=1.000 0.2297951E+00 ( 6.253eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.1820646E+00 ( 4.954eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1525243E+00 ( 4.150eV) occ=1.000 0.9874921E-01 ( 2.687eV) occ=1.000 -0.1608369E-01 ( -0.438eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.2185952E+00 ( -5.948eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4148470E+00 ( 11.289eV) occ=1.000 0.4148470E+00 ( 11.289eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3534324E+00 ( 9.617eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.3170836E+00 ( 8.628eV) occ=1.000 0.1551901E+00 ( 4.223eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663104E-01 ( 1.541eV) occ=1.000 0.5663103E-01 ( 1.541eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.7865787E-01 ( -2.140eV) occ=1.000 -0.1816110E+00 ( -4.942eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4500300E+00 ( 12.246eV) occ=1.000 0.3266447E+00 ( 8.889eV) occ=1.000 0.3228851E+00 ( 8.786eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.2918693E+00 ( 7.942eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1525239E+00 ( 4.150eV) occ=1.000 0.9874512E-01 ( 2.687eV) occ=1.000 -0.1608373E-01 ( -0.438eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.2185952E+00 ( -5.948eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4202967E+00 ( 11.437eV) occ=1.000 0.4054823E+00 ( 11.034eV) occ=1.000 0.4054822E+00 ( 11.034eV) occ=1.000 0.3033973E+00 ( 8.256eV) occ=1.000 0.3033972E+00 ( 8.256eV) occ=1.000 0.2387788E+00 ( 6.498eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.5201228E-01 ( 1.415eV) occ=1.000 0.5201228E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 -0.1440898E+00 ( -3.921eV) occ=1.000 -0.2563638E+00 ( -6.976eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4500300E+00 ( 12.246eV) occ=1.000 0.3266447E+00 ( 8.889eV) occ=1.000 0.3228851E+00 ( 8.786eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.3227018E+00 ( 8.781eV) occ=1.000 0.2918693E+00 ( 7.942eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.2297945E+00 ( 6.253eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1820561E+00 ( 4.954eV) occ=1.000 0.1525239E+00 ( 4.150eV) occ=1.000 0.9874511E-01 ( 2.687eV) occ=1.000 -0.1608373E-01 ( -0.438eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.1089876E+00 ( -2.966eV) occ=1.000 -0.2185952E+00 ( -5.948eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4202967E+00 ( 11.437eV) occ=1.000 0.4054823E+00 ( 11.034eV) occ=1.000 0.4054822E+00 ( 11.034eV) occ=1.000 0.3033973E+00 ( 8.256eV) occ=1.000 0.3033972E+00 ( 8.256eV) occ=1.000 0.2387788E+00 ( 6.498eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.2104947E+00 ( 5.728eV) occ=1.000 0.5201228E-01 ( 1.415eV) occ=1.000 0.5201228E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 0.5201227E-01 ( 1.415eV) occ=1.000 -0.1440898E+00 ( -3.921eV) occ=1.000 -0.2563638E+00 ( -6.976eV) 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: 0.5013589E+00 ( 13.643eV) occ=1.000 0.5013588E+00 ( 13.643eV) occ=1.000 0.5013588E+00 ( 13.643eV) occ=1.000 0.2666306E+00 ( 7.255eV) occ=1.000 0.2666306E+00 ( 7.255eV) occ=1.000 0.2666306E+00 ( 7.255eV) occ=1.000 0.2666306E+00 ( 7.255eV) occ=1.000 0.2666305E+00 ( 7.255eV) occ=1.000 0.2666305E+00 ( 7.255eV) occ=1.000 0.3116934E-01 ( 0.848eV) occ=1.000 0.3116934E-01 ( 0.848eV) occ=1.000 0.3116933E-01 ( 0.848eV) occ=1.000 0.3116933E-01 ( 0.848eV) occ=1.000 0.3116933E-01 ( 0.848eV) occ=1.000 0.3116932E-01 ( 0.848eV) occ=1.000 -0.2946460E+00 ( -8.018eV) occ=1.000 Total BAND energy : -0.4562204680E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.297276E+01 main loop : 0.860937E+01 epilogue : 0.851815E+00 total : 0.124339E+02 cputime/step: 0.318866E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.339543E+00 0.125757E-01 dot products : 0.226930E+01 0.840482E-01 geodesic : 0.151766E+01 0.562097E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.396087E+00 0.146699E-01 local pseudopotentials : 0.749111E-03 0.277449E-04 non-local pseudopotentials : 0.941027E+00 0.348529E-01 hartree potentials : 0.526333E-02 0.194938E-03 ion-ion interaction : 0.191479E-01 0.709180E-03 structure factors : 0.151954E-01 0.562791E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.366980E+00 0.135918E-01 queue fft : 0.465519E+01 0.172414E+00 queue fft (serial) : 0.312859E+01 0.115874E+00 queue fft (message passing): 0.138698E+01 0.513697E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:50:28 2012 <<< Line search: step= 1.00 grad=-7.2D-06 hess= 1.1D-05 energy= -45.622047 mode=bracket new step= 0.33 predicted energy= -45.622052 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76866966 1.76866966 3 C 6.0000 1.76866966 1.76866966 0.00000000 4 C 6.0000 1.76866966 0.00000000 1.76866966 5 C 6.0000 2.65300449 0.88433483 2.65300449 6 C 6.0000 0.88433483 0.88433483 0.88433483 7 C 6.0000 0.88433483 2.65300449 2.65300449 8 C 6.0000 2.65300449 2.65300449 0.88433483 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:50:29 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:50:31 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562205308E+02 -0.30813E-08 0.12716E-06 20 -0.4562205308E+02 -0.16477E-08 0.25649E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:50:39 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562205308E+02 ( -0.57028E+01/ion) total orbital energy: 0.5420468531E+01 ( 0.33878E+00/electron) hartree energy : 0.3823785904E+01 ( 0.23899E+00/electron) exc-corr energy : -0.1433663070E+02 ( -0.89604E+00/electron) ion-ion energy : -0.5157451000E+02 ( -0.64468E+01/ion) K.S. kinetic energy : 0.3291972454E+02 ( 0.20575E+01/electron) K.S. V_l energy : -0.4756345024E+01 ( -0.29727E+00/electron) K.S. V_nl energy : -0.3962955236E+00 ( -0.24768E-01/electron) K.S. V_Hart energy : 0.7647571808E+01 ( 0.47797E+00/electron) K.S. V_xc energy : -0.1869240499E+02 ( -0.11683E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920294431E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4146078E+00 ( 11.282eV) occ=1.000 0.4146078E+00 ( 11.282eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.1550176E+00 ( 4.218eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.1817153E+00 ( -4.945eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4497765E+00 ( 12.239eV) occ=1.000 0.3264408E+00 ( 8.883eV) occ=1.000 0.3226809E+00 ( 8.781eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.2916475E+00 ( 7.936eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1523883E+00 ( 4.147eV) occ=1.000 0.9856359E-01 ( 2.682eV) occ=1.000 -0.1625051E-01 ( -0.442eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.2186876E+00 ( -5.951eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4146078E+00 ( 11.282eV) occ=1.000 0.4146078E+00 ( 11.282eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.1550176E+00 ( 4.218eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.1817153E+00 ( -4.945eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4497765E+00 ( 12.239eV) occ=1.000 0.3264408E+00 ( 8.883eV) occ=1.000 0.3226809E+00 ( 8.781eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.2916475E+00 ( 7.936eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1523883E+00 ( 4.147eV) occ=1.000 0.9856359E-01 ( 2.682eV) occ=1.000 -0.1625050E-01 ( -0.442eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.2186876E+00 ( -5.951eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4200267E+00 ( 11.430eV) occ=1.000 0.4052512E+00 ( 11.028eV) occ=1.000 0.4052511E+00 ( 11.028eV) occ=1.000 0.3032033E+00 ( 8.251eV) occ=1.000 0.3032033E+00 ( 8.251eV) occ=1.000 0.2385475E+00 ( 6.491eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 -0.1442037E+00 ( -3.924eV) occ=1.000 -0.2564450E+00 ( -6.978eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4497765E+00 ( 12.239eV) occ=1.000 0.3264408E+00 ( 8.883eV) occ=1.000 0.3226809E+00 ( 8.781eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.2916475E+00 ( 7.936eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1523883E+00 ( 4.147eV) occ=1.000 0.9856359E-01 ( 2.682eV) occ=1.000 -0.1625051E-01 ( -0.442eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.2186876E+00 ( -5.951eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4146078E+00 ( 11.282eV) occ=1.000 0.4146078E+00 ( 11.282eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.1550176E+00 ( 4.218eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.1817153E+00 ( -4.945eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4497765E+00 ( 12.239eV) occ=1.000 0.3264408E+00 ( 8.883eV) occ=1.000 0.3226809E+00 ( 8.781eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.2916475E+00 ( 7.936eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1523883E+00 ( 4.147eV) occ=1.000 0.9856359E-01 ( 2.682eV) occ=1.000 -0.1625050E-01 ( -0.442eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.2186876E+00 ( -5.951eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4146078E+00 ( 11.282eV) occ=1.000 0.4146078E+00 ( 11.282eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3532179E+00 ( 9.612eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.3168656E+00 ( 8.622eV) occ=1.000 0.1550176E+00 ( 4.218eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 0.5649346E-01 ( 1.537eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.7880224E-01 ( -2.144eV) occ=1.000 -0.1817153E+00 ( -4.945eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4497765E+00 ( 12.239eV) occ=1.000 0.3264408E+00 ( 8.883eV) occ=1.000 0.3226809E+00 ( 8.781eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.2916475E+00 ( 7.936eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1523883E+00 ( 4.147eV) occ=1.000 0.9856359E-01 ( 2.682eV) occ=1.000 -0.1625051E-01 ( -0.442eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.2186876E+00 ( -5.951eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4200267E+00 ( 11.430eV) occ=1.000 0.4052512E+00 ( 11.028eV) occ=1.000 0.4052512E+00 ( 11.028eV) occ=1.000 0.3032033E+00 ( 8.251eV) occ=1.000 0.3032033E+00 ( 8.251eV) occ=1.000 0.2385475E+00 ( 6.491eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 -0.1442037E+00 ( -3.924eV) occ=1.000 -0.2564450E+00 ( -6.978eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4497765E+00 ( 12.239eV) occ=1.000 0.3264408E+00 ( 8.883eV) occ=1.000 0.3226809E+00 ( 8.781eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.3224983E+00 ( 8.776eV) occ=1.000 0.2916475E+00 ( 7.936eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.2296229E+00 ( 6.248eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1818496E+00 ( 4.948eV) occ=1.000 0.1523883E+00 ( 4.147eV) occ=1.000 0.9856359E-01 ( 2.682eV) occ=1.000 -0.1625050E-01 ( -0.442eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.1091140E+00 ( -2.969eV) occ=1.000 -0.2186876E+00 ( -5.951eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4200267E+00 ( 11.430eV) occ=1.000 0.4052512E+00 ( 11.028eV) occ=1.000 0.4052511E+00 ( 11.028eV) occ=1.000 0.3032033E+00 ( 8.251eV) occ=1.000 0.3032033E+00 ( 8.251eV) occ=1.000 0.2385475E+00 ( 6.491eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.2103398E+00 ( 5.724eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 0.5182910E-01 ( 1.410eV) occ=1.000 -0.1442037E+00 ( -3.924eV) occ=1.000 -0.2564450E+00 ( -6.978eV) 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: 0.5010866E+00 ( 13.635eV) occ=1.000 0.5010866E+00 ( 13.635eV) occ=1.000 0.5010866E+00 ( 13.635eV) occ=1.000 0.2664495E+00 ( 7.251eV) occ=1.000 0.2664495E+00 ( 7.251eV) occ=1.000 0.2664495E+00 ( 7.251eV) occ=1.000 0.2664495E+00 ( 7.251eV) occ=1.000 0.2664495E+00 ( 7.251eV) occ=1.000 0.2664495E+00 ( 7.251eV) occ=1.000 0.3100181E-01 ( 0.844eV) occ=1.000 0.3100181E-01 ( 0.844eV) occ=1.000 0.3100181E-01 ( 0.844eV) occ=1.000 0.3100181E-01 ( 0.844eV) occ=1.000 0.3100181E-01 ( 0.844eV) occ=1.000 0.3100181E-01 ( 0.844eV) occ=1.000 -0.2947164E+00 ( -8.020eV) occ=1.000 Total BAND energy : -0.4562205308E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.722450E-07 |F|/nion = 0.903062E-08 max|Fatom|= 0.292021E-07 ( 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 - Spline fitted, nray= 2638 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00163 0.00000 0.00000 ) ( 0.00000 0.00163 0.00000 ) ( 0.00000 0.00000 0.00163 ) =================================================== |S| = 0.28213E-02 pressure = 0.163E-02 au = 0.479E+00 Mbar = 0.479E+02 GPa = 0.473E+06 atm dE/da = 0.00163 dE/db = 0.00163 dE/dc = 0.00163 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.180848E+01 main loop : 0.104242E+02 epilogue : 0.850291E+00 total : 0.130829E+02 cputime/step: 0.386080E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.347713E+00 0.128783E-01 dot products : 0.272587E+01 0.100958E+00 geodesic : 0.151273E+01 0.560271E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.410502E+00 0.152038E-01 local pseudopotentials : 0.639606E-02 0.236891E-03 non-local pseudopotentials : 0.121233E+01 0.449009E-01 hartree potentials : 0.555110E-02 0.205596E-03 ion-ion interaction : 0.887270E-01 0.328619E-02 structure factors : 0.179507E-01 0.664842E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.381573E+00 0.141323E-01 queue fft : 0.467086E+01 0.172995E+00 queue fft (serial) : 0.313526E+01 0.116121E+00 queue fft (message passing): 0.139399E+01 0.516291E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:50:42 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -45.62205308 -2.4D-06 0.00163 0.00052 0.00014 0.00044 197.4 ok ok ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:50:42 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:50:45 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562204890E+02 -0.73547E-08 0.32409E-06 20 -0.4562204890E+02 -0.41584E-08 0.70219E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:50:55 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562204890E+02 ( -0.57028E+01/ion) total orbital energy: 0.5429841412E+01 ( 0.33937E+00/electron) hartree energy : 0.3822436588E+01 ( 0.23890E+00/electron) exc-corr energy : -0.1433882934E+02 ( -0.89618E+00/electron) ion-ion energy : -0.5158594190E+02 ( -0.64482E+01/ion) K.S. kinetic energy : 0.3292835604E+02 ( 0.20580E+01/electron) K.S. V_l energy : -0.4754136594E+01 ( -0.29713E+00/electron) K.S. V_nl energy : -0.3974233132E+00 ( -0.24839E-01/electron) K.S. V_Hart energy : 0.7644873175E+01 ( 0.47780E+00/electron) K.S. V_xc energy : -0.1869531752E+02 ( -0.11685E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920380547E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4149947E+00 ( 11.293eV) occ=1.000 0.4149947E+00 ( 11.293eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535649E+00 ( 9.621eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.1552968E+00 ( 4.226eV) occ=1.000 0.5671654E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.1815458E+00 ( -4.940eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4501866E+00 ( 12.250eV) occ=1.000 0.3267709E+00 ( 8.892eV) occ=1.000 0.3230113E+00 ( 8.790eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.2920063E+00 ( 7.946eV) occ=1.000 0.2299009E+00 ( 6.256eV) occ=1.000 0.2299009E+00 ( 6.256eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1526082E+00 ( 4.153eV) occ=1.000 0.9885744E-01 ( 2.690eV) occ=1.000 -0.1598042E-01 ( -0.435eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.2185373E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4149947E+00 ( 11.293eV) occ=1.000 0.4149947E+00 ( 11.293eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535649E+00 ( 9.621eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.1552968E+00 ( 4.226eV) occ=1.000 0.5671654E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.1815458E+00 ( -4.940eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4501865E+00 ( 12.250eV) occ=1.000 0.3267760E+00 ( 8.892eV) occ=1.000 0.3230113E+00 ( 8.790eV) occ=1.000 0.3228325E+00 ( 8.785eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.2920063E+00 ( 7.946eV) occ=1.000 0.2299011E+00 ( 6.256eV) occ=1.000 0.2299008E+00 ( 6.256eV) occ=1.000 0.1821879E+00 ( 4.958eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1526084E+00 ( 4.153eV) occ=1.000 0.9885949E-01 ( 2.690eV) occ=1.000 -0.1598040E-01 ( -0.435eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.2185373E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4204633E+00 ( 11.441eV) occ=1.000 0.4056249E+00 ( 11.038eV) occ=1.000 0.4056249E+00 ( 11.038eV) occ=1.000 0.3035172E+00 ( 8.259eV) occ=1.000 0.3035172E+00 ( 8.259eV) occ=1.000 0.2389215E+00 ( 6.501eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 -0.1440187E+00 ( -3.919eV) occ=1.000 -0.2563126E+00 ( -6.975eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4501865E+00 ( 12.250eV) occ=1.000 0.3267760E+00 ( 8.892eV) occ=1.000 0.3230113E+00 ( 8.790eV) occ=1.000 0.3228325E+00 ( 8.785eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.2920063E+00 ( 7.946eV) occ=1.000 0.2299011E+00 ( 6.256eV) occ=1.000 0.2299008E+00 ( 6.256eV) occ=1.000 0.1821879E+00 ( 4.958eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1526084E+00 ( 4.153eV) occ=1.000 0.9885949E-01 ( 2.690eV) occ=1.000 -0.1598040E-01 ( -0.435eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.2185373E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4149947E+00 ( 11.293eV) occ=1.000 0.4149947E+00 ( 11.293eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535649E+00 ( 9.621eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.1552968E+00 ( 4.226eV) occ=1.000 0.5671654E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.1815458E+00 ( -4.940eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4501865E+00 ( 12.250eV) occ=1.000 0.3267811E+00 ( 8.892eV) occ=1.000 0.3230113E+00 ( 8.790eV) occ=1.000 0.3228373E+00 ( 8.785eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.2920063E+00 ( 7.946eV) occ=1.000 0.2299014E+00 ( 6.256eV) occ=1.000 0.2299008E+00 ( 6.256eV) occ=1.000 0.1821922E+00 ( 4.958eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1526086E+00 ( 4.153eV) occ=1.000 0.9886154E-01 ( 2.690eV) occ=1.000 -0.1598038E-01 ( -0.435eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.2185373E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4149947E+00 ( 11.293eV) occ=1.000 0.4149947E+00 ( 11.293eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535650E+00 ( 9.621eV) occ=1.000 0.3535649E+00 ( 9.621eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.3172183E+00 ( 8.632eV) occ=1.000 0.1552968E+00 ( 4.226eV) occ=1.000 0.5671654E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 0.5671653E-01 ( 1.543eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.7856824E-01 ( -2.138eV) occ=1.000 -0.1815458E+00 ( -4.940eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4501865E+00 ( 12.250eV) occ=1.000 0.3267708E+00 ( 8.892eV) occ=1.000 0.3230113E+00 ( 8.790eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.2920063E+00 ( 7.946eV) occ=1.000 0.2299009E+00 ( 6.256eV) occ=1.000 0.2299009E+00 ( 6.256eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1526082E+00 ( 4.153eV) occ=1.000 0.9885745E-01 ( 2.690eV) occ=1.000 -0.1598042E-01 ( -0.435eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.2185373E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4204632E+00 ( 11.441eV) occ=1.000 0.4056250E+00 ( 11.038eV) occ=1.000 0.4056250E+00 ( 11.038eV) occ=1.000 0.3035172E+00 ( 8.259eV) occ=1.000 0.3035172E+00 ( 8.259eV) occ=1.000 0.2389215E+00 ( 6.501eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.5212562E-01 ( 1.418eV) occ=1.000 0.5212562E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 -0.1440187E+00 ( -3.919eV) occ=1.000 -0.2563126E+00 ( -6.975eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4501865E+00 ( 12.250eV) occ=1.000 0.3267708E+00 ( 8.892eV) occ=1.000 0.3230113E+00 ( 8.790eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.3228276E+00 ( 8.785eV) occ=1.000 0.2920063E+00 ( 7.946eV) occ=1.000 0.2299009E+00 ( 6.256eV) occ=1.000 0.2299009E+00 ( 6.256eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1821836E+00 ( 4.958eV) occ=1.000 0.1526082E+00 ( 4.153eV) occ=1.000 0.9885745E-01 ( 2.690eV) occ=1.000 -0.1598042E-01 ( -0.435eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.1089089E+00 ( -2.964eV) occ=1.000 -0.2185373E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4204632E+00 ( 11.441eV) occ=1.000 0.4056250E+00 ( 11.038eV) occ=1.000 0.4056250E+00 ( 11.038eV) occ=1.000 0.3035172E+00 ( 8.259eV) occ=1.000 0.3035172E+00 ( 8.259eV) occ=1.000 0.2389215E+00 ( 6.501eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.2105907E+00 ( 5.731eV) occ=1.000 0.5212562E-01 ( 1.418eV) occ=1.000 0.5212562E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 0.5212561E-01 ( 1.418eV) occ=1.000 -0.1440187E+00 ( -3.919eV) occ=1.000 -0.2563126E+00 ( -6.975eV) 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: 0.5015269E+00 ( 13.647eV) occ=1.000 0.5015268E+00 ( 13.647eV) occ=1.000 0.5015268E+00 ( 13.647eV) occ=1.000 0.2667427E+00 ( 7.258eV) occ=1.000 0.2667427E+00 ( 7.258eV) occ=1.000 0.2667427E+00 ( 7.258eV) occ=1.000 0.2667427E+00 ( 7.258eV) occ=1.000 0.2667426E+00 ( 7.258eV) occ=1.000 0.2667426E+00 ( 7.258eV) occ=1.000 0.3127312E-01 ( 0.851eV) occ=1.000 0.3127312E-01 ( 0.851eV) occ=1.000 0.3127311E-01 ( 0.851eV) occ=1.000 0.3127311E-01 ( 0.851eV) occ=1.000 0.3127311E-01 ( 0.851eV) occ=1.000 0.3127311E-01 ( 0.851eV) occ=1.000 -0.2946015E+00 ( -8.017eV) occ=1.000 Total BAND energy : -0.4562204890E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.317847E+01 main loop : 0.101981E+02 epilogue : 0.874884E+00 total : 0.142515E+02 cputime/step: 0.364219E+00 ( 28 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.407645E+00 0.145588E-01 dot products : 0.259369E+01 0.926318E-01 geodesic : 0.176537E+01 0.630488E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.475965E+00 0.169987E-01 local pseudopotentials : 0.869989E-03 0.310710E-04 non-local pseudopotentials : 0.111556E+01 0.398415E-01 hartree potentials : 0.590062E-02 0.210736E-03 ion-ion interaction : 0.187659E-01 0.670212E-03 structure factors : 0.185778E-01 0.663493E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.438472E+00 0.156597E-01 queue fft : 0.555416E+01 0.198363E+00 queue fft (serial) : 0.372324E+01 0.132973E+00 queue fft (message passing): 0.165761E+01 0.592002E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:50:56 2012 <<< Line search: step= 1.00 grad=-7.2D-06 hess= 1.1D-05 energy= -45.622049 mode=bracket new step= 0.32 predicted energy= -45.622054 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76854536 1.76854536 3 C 6.0000 1.76854536 1.76854536 0.00000000 4 C 6.0000 1.76854536 0.00000000 1.76854536 5 C 6.0000 2.65281805 0.88427268 2.65281805 6 C 6.0000 0.88427268 0.88427268 0.88427268 7 C 6.0000 0.88427268 2.65281805 2.65281805 8 C 6.0000 2.65281805 2.65281805 0.88427268 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:50:58 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:50:59 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562204530E+02 -0.24293E-08 0.15082E-06 20 -0.4562204530E+02 -0.14924E-08 0.23715E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:51:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562204530E+02 ( -0.57028E+01/ion) total orbital energy: 0.5423447565E+01 ( 0.33897E+00/electron) hartree energy : 0.3823358739E+01 ( 0.23896E+00/electron) exc-corr energy : -0.1433732785E+02 ( -0.89608E+00/electron) ion-ion energy : -0.5157813472E+02 ( -0.64473E+01/ion) K.S. kinetic energy : 0.3292248753E+02 ( 0.20577E+01/electron) K.S. V_l energy : -0.4755645201E+01 ( -0.29723E+00/electron) K.S. V_nl energy : -0.3966827530E+00 ( -0.24793E-01/electron) K.S. V_Hart energy : 0.7646717478E+01 ( 0.47792E+00/electron) K.S. V_xc energy : -0.1869332844E+02 ( -0.11683E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920326539E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4147305E+00 ( 11.285eV) occ=1.000 0.4147305E+00 ( 11.285eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.1551062E+00 ( 4.221eV) occ=1.000 0.5656423E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.1816615E+00 ( -4.943eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4499066E+00 ( 12.243eV) occ=1.000 0.3265454E+00 ( 8.886eV) occ=1.000 0.3227857E+00 ( 8.784eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.2917612E+00 ( 7.939eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1524581E+00 ( 4.149eV) occ=1.000 0.9865676E-01 ( 2.685eV) occ=1.000 -0.1616487E-01 ( -0.440eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.2186399E+00 ( -5.950eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4147305E+00 ( 11.285eV) occ=1.000 0.4147305E+00 ( 11.285eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.1551062E+00 ( 4.221eV) occ=1.000 0.5656423E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.1816615E+00 ( -4.943eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4499066E+00 ( 12.243eV) occ=1.000 0.3265505E+00 ( 8.886eV) occ=1.000 0.3227857E+00 ( 8.784eV) occ=1.000 0.3226076E+00 ( 8.779eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.2917612E+00 ( 7.939eV) occ=1.000 0.2297113E+00 ( 6.251eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.1819598E+00 ( 4.951eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1524583E+00 ( 4.149eV) occ=1.000 0.9865882E-01 ( 2.685eV) occ=1.000 -0.1616485E-01 ( -0.440eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.2186399E+00 ( -5.950eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4201651E+00 ( 11.433eV) occ=1.000 0.4053697E+00 ( 11.031eV) occ=1.000 0.4053697E+00 ( 11.031eV) occ=1.000 0.3033028E+00 ( 8.253eV) occ=1.000 0.3033028E+00 ( 8.253eV) occ=1.000 0.2386661E+00 ( 6.494eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.5192310E-01 ( 1.413eV) occ=1.000 0.5192310E-01 ( 1.413eV) occ=1.000 0.5192310E-01 ( 1.413eV) occ=1.000 0.5192310E-01 ( 1.413eV) occ=1.000 -0.1441451E+00 ( -3.922eV) occ=1.000 -0.2564030E+00 ( -6.977eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4499066E+00 ( 12.243eV) occ=1.000 0.3265505E+00 ( 8.886eV) occ=1.000 0.3227857E+00 ( 8.784eV) occ=1.000 0.3226076E+00 ( 8.779eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.2917612E+00 ( 7.939eV) occ=1.000 0.2297113E+00 ( 6.251eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.1819598E+00 ( 4.951eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1524583E+00 ( 4.149eV) occ=1.000 0.9865882E-01 ( 2.685eV) occ=1.000 -0.1616485E-01 ( -0.440eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.2186399E+00 ( -5.950eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4147305E+00 ( 11.285eV) occ=1.000 0.4147305E+00 ( 11.285eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.1551062E+00 ( 4.221eV) occ=1.000 0.5656423E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.1816615E+00 ( -4.943eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4499065E+00 ( 12.243eV) occ=1.000 0.3265556E+00 ( 8.886eV) occ=1.000 0.3227857E+00 ( 8.784eV) occ=1.000 0.3226124E+00 ( 8.779eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.2917613E+00 ( 7.939eV) occ=1.000 0.2297116E+00 ( 6.251eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.1819641E+00 ( 4.952eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1524585E+00 ( 4.149eV) occ=1.000 0.9866087E-01 ( 2.685eV) occ=1.000 -0.1616484E-01 ( -0.440eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.2186399E+00 ( -5.950eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4147305E+00 ( 11.285eV) occ=1.000 0.4147305E+00 ( 11.285eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3533280E+00 ( 9.615eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.3169774E+00 ( 8.625eV) occ=1.000 0.1551062E+00 ( 4.221eV) occ=1.000 0.5656423E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 0.5656422E-01 ( 1.539eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.7872804E-01 ( -2.142eV) occ=1.000 -0.1816615E+00 ( -4.943eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4499065E+00 ( 12.243eV) occ=1.000 0.3265454E+00 ( 8.886eV) occ=1.000 0.3227857E+00 ( 8.784eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.2917613E+00 ( 7.939eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1524581E+00 ( 4.149eV) occ=1.000 0.9865677E-01 ( 2.685eV) occ=1.000 -0.1616487E-01 ( -0.440eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.2186399E+00 ( -5.950eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4201651E+00 ( 11.433eV) occ=1.000 0.4053697E+00 ( 11.031eV) occ=1.000 0.4053697E+00 ( 11.031eV) occ=1.000 0.3033029E+00 ( 8.253eV) occ=1.000 0.3033029E+00 ( 8.253eV) occ=1.000 0.2386660E+00 ( 6.494eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 -0.1441451E+00 ( -3.922eV) occ=1.000 -0.2564030E+00 ( -6.977eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4499065E+00 ( 12.243eV) occ=1.000 0.3265454E+00 ( 8.886eV) occ=1.000 0.3227857E+00 ( 8.784eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.3226027E+00 ( 8.779eV) occ=1.000 0.2917613E+00 ( 7.939eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.2297110E+00 ( 6.251eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1819555E+00 ( 4.951eV) occ=1.000 0.1524581E+00 ( 4.149eV) occ=1.000 0.9865677E-01 ( 2.685eV) occ=1.000 -0.1616487E-01 ( -0.440eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.1090489E+00 ( -2.967eV) occ=1.000 -0.2186399E+00 ( -5.950eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4201651E+00 ( 11.433eV) occ=1.000 0.4053697E+00 ( 11.031eV) occ=1.000 0.4053697E+00 ( 11.031eV) occ=1.000 0.3033029E+00 ( 8.253eV) occ=1.000 0.3033028E+00 ( 8.253eV) occ=1.000 0.2386660E+00 ( 6.494eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.2104194E+00 ( 5.726eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 0.5192311E-01 ( 1.413eV) occ=1.000 0.5192310E-01 ( 1.413eV) occ=1.000 -0.1441451E+00 ( -3.922eV) occ=1.000 -0.2564030E+00 ( -6.977eV) 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: 0.5012263E+00 ( 13.639eV) occ=1.000 0.5012262E+00 ( 13.639eV) occ=1.000 0.5012262E+00 ( 13.639eV) occ=1.000 0.2665425E+00 ( 7.253eV) occ=1.000 0.2665425E+00 ( 7.253eV) occ=1.000 0.2665425E+00 ( 7.253eV) occ=1.000 0.2665425E+00 ( 7.253eV) occ=1.000 0.2665424E+00 ( 7.253eV) occ=1.000 0.2665424E+00 ( 7.253eV) occ=1.000 0.3108785E-01 ( 0.846eV) occ=1.000 0.3108785E-01 ( 0.846eV) occ=1.000 0.3108784E-01 ( 0.846eV) occ=1.000 0.3108784E-01 ( 0.846eV) occ=1.000 0.3108783E-01 ( 0.846eV) occ=1.000 0.3108783E-01 ( 0.846eV) occ=1.000 -0.2946799E+00 ( -8.019eV) occ=1.000 Total BAND energy : -0.4562204530E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.115272E-05 |F|/nion = 0.144090E-06 max|Fatom|= 0.410974E-06 ( 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 - Spline fitted, nray= 2638 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00149 0.00000 0.00000 ) ( 0.00000 0.00149 0.00000 ) ( 0.00000 0.00000 0.00148 ) =================================================== |S| = 0.25737E-02 pressure = 0.149E-02 au = 0.437E+00 Mbar = 0.437E+02 GPa = 0.431E+06 atm dE/da = 0.00149 dE/db = 0.00149 dE/dc = 0.00148 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.185273E+01 main loop : 0.114870E+02 epilogue : 0.910821E+00 total : 0.142505E+02 cputime/step: 0.441807E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.387624E+00 0.149086E-01 dot products : 0.280108E+01 0.107734E+00 geodesic : 0.171250E+01 0.658656E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.457731E+00 0.176050E-01 local pseudopotentials : 0.735903E-02 0.283040E-03 non-local pseudopotentials : 0.135121E+01 0.519696E-01 hartree potentials : 0.566864E-02 0.218025E-03 ion-ion interaction : 0.863349E-01 0.332057E-02 structure factors : 0.204823E-01 0.787779E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.431082E+00 0.165801E-01 queue fft : 0.515407E+01 0.198233E+00 queue fft (serial) : 0.345459E+01 0.132869E+00 queue fft (message passing): 0.153875E+01 0.591828E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:51:12 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -45.62204530 7.8D-06 0.00149 0.00047 0.00015 0.00047 227.1 ok ok Restricting overall step due to uphill motion. alpha= 0.50 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:51:12 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:51:15 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562204804E+02 -0.65829E-07 0.73278E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:51:17 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562204804E+02 ( -0.57028E+01/ion) total orbital energy: 0.5428795898E+01 ( 0.33930E+00/electron) hartree energy : 0.3823046027E+01 ( 0.23894E+00/electron) exc-corr energy : -0.1433865486E+02 ( -0.89617E+00/electron) ion-ion energy : -0.5158421718E+02 ( -0.64480E+01/ion) K.S. kinetic energy : 0.3292728588E+02 ( 0.20580E+01/electron) K.S. V_l energy : -0.4754750436E+01 ( -0.29717E+00/electron) K.S. V_nl energy : -0.3967805527E+00 ( -0.24799E-01/electron) K.S. V_Hart energy : 0.7646092054E+01 ( 0.47788E+00/electron) K.S. V_xc energy : -0.1869507413E+02 ( -0.11684E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920087592E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4149500E+00 ( 11.291eV) occ=1.000 0.4149499E+00 ( 11.291eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.1552655E+00 ( 4.225eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.1815618E+00 ( -4.941eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4501389E+00 ( 12.249eV) occ=1.000 0.3267335E+00 ( 8.891eV) occ=1.000 0.3229732E+00 ( 8.789eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.2919646E+00 ( 7.945eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1525848E+00 ( 4.152eV) occ=1.000 0.9882438E-01 ( 2.689eV) occ=1.000 -0.1601015E-01 ( -0.436eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.2185506E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4149500E+00 ( 11.291eV) occ=1.000 0.4149499E+00 ( 11.291eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.1552655E+00 ( 4.225eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.1815618E+00 ( -4.941eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4501388E+00 ( 12.249eV) occ=1.000 0.3267386E+00 ( 8.891eV) occ=1.000 0.3229732E+00 ( 8.789eV) occ=1.000 0.3227948E+00 ( 8.784eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.2919646E+00 ( 7.945eV) occ=1.000 0.2298701E+00 ( 6.255eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.1821495E+00 ( 4.957eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1525850E+00 ( 4.152eV) occ=1.000 0.9882644E-01 ( 2.689eV) occ=1.000 -0.1601013E-01 ( -0.436eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.2185506E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4204115E+00 ( 11.440eV) occ=1.000 0.4055816E+00 ( 11.037eV) occ=1.000 0.4055816E+00 ( 11.037eV) occ=1.000 0.3034819E+00 ( 8.258eV) occ=1.000 0.3034819E+00 ( 8.258eV) occ=1.000 0.2388777E+00 ( 6.500eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 -0.1440368E+00 ( -3.919eV) occ=1.000 -0.2563233E+00 ( -6.975eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4501388E+00 ( 12.249eV) occ=1.000 0.3267386E+00 ( 8.891eV) occ=1.000 0.3229732E+00 ( 8.789eV) occ=1.000 0.3227948E+00 ( 8.784eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.2919646E+00 ( 7.945eV) occ=1.000 0.2298701E+00 ( 6.255eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.1821495E+00 ( 4.957eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1525850E+00 ( 4.152eV) occ=1.000 0.9882644E-01 ( 2.689eV) occ=1.000 -0.1601013E-01 ( -0.436eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.2185506E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4149499E+00 ( 11.291eV) occ=1.000 0.4149499E+00 ( 11.291eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3171776E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.1552655E+00 ( 4.225eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669289E-01 ( 1.543eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.1815618E+00 ( -4.941eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4501388E+00 ( 12.249eV) occ=1.000 0.3267437E+00 ( 8.891eV) occ=1.000 0.3229732E+00 ( 8.789eV) occ=1.000 0.3227997E+00 ( 8.784eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.2919646E+00 ( 7.945eV) occ=1.000 0.2298704E+00 ( 6.255eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.1821538E+00 ( 4.957eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1525852E+00 ( 4.152eV) occ=1.000 0.9882849E-01 ( 2.689eV) occ=1.000 -0.1601012E-01 ( -0.436eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.2185506E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4149499E+00 ( 11.291eV) occ=1.000 0.4149499E+00 ( 11.291eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3535254E+00 ( 9.620eV) occ=1.000 0.3171776E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.3171775E+00 ( 8.631eV) occ=1.000 0.1552655E+00 ( 4.225eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669290E-01 ( 1.543eV) occ=1.000 0.5669289E-01 ( 1.543eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.7859306E-01 ( -2.139eV) occ=1.000 -0.1815618E+00 ( -4.941eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4501388E+00 ( 12.249eV) occ=1.000 0.3267335E+00 ( 8.891eV) occ=1.000 0.3229732E+00 ( 8.789eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.2919646E+00 ( 7.945eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1525848E+00 ( 4.152eV) occ=1.000 0.9882439E-01 ( 2.689eV) occ=1.000 -0.1601015E-01 ( -0.436eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.2185506E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4204115E+00 ( 11.440eV) occ=1.000 0.4055816E+00 ( 11.037eV) occ=1.000 0.4055816E+00 ( 11.037eV) occ=1.000 0.3034819E+00 ( 8.258eV) occ=1.000 0.3034819E+00 ( 8.258eV) occ=1.000 0.2388777E+00 ( 6.500eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.5209226E-01 ( 1.418eV) occ=1.000 0.5209226E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 -0.1440368E+00 ( -3.919eV) occ=1.000 -0.2563233E+00 ( -6.975eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4501388E+00 ( 12.249eV) occ=1.000 0.3267335E+00 ( 8.891eV) occ=1.000 0.3229732E+00 ( 8.789eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.3227900E+00 ( 8.784eV) occ=1.000 0.2919646E+00 ( 7.945eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.2298698E+00 ( 6.255eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1821453E+00 ( 4.956eV) occ=1.000 0.1525848E+00 ( 4.152eV) occ=1.000 0.9882439E-01 ( 2.689eV) occ=1.000 -0.1601015E-01 ( -0.436eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.1089298E+00 ( -2.964eV) occ=1.000 -0.2185506E+00 ( -5.947eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4204115E+00 ( 11.440eV) occ=1.000 0.4055816E+00 ( 11.037eV) occ=1.000 0.4055816E+00 ( 11.037eV) occ=1.000 0.3034819E+00 ( 8.258eV) occ=1.000 0.3034819E+00 ( 8.258eV) occ=1.000 0.2388777E+00 ( 6.500eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.2105633E+00 ( 5.730eV) occ=1.000 0.5209226E-01 ( 1.418eV) occ=1.000 0.5209226E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 0.5209225E-01 ( 1.418eV) occ=1.000 -0.1440368E+00 ( -3.919eV) occ=1.000 -0.2563233E+00 ( -6.975eV) 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: 0.5014753E+00 ( 13.646eV) occ=1.000 0.5014752E+00 ( 13.646eV) occ=1.000 0.5014752E+00 ( 13.646eV) occ=1.000 0.2667103E+00 ( 7.258eV) occ=1.000 0.2667103E+00 ( 7.258eV) occ=1.000 0.2667103E+00 ( 7.258eV) occ=1.000 0.2667103E+00 ( 7.258eV) occ=1.000 0.2667102E+00 ( 7.258eV) occ=1.000 0.2667102E+00 ( 7.258eV) occ=1.000 0.3124310E-01 ( 0.850eV) occ=1.000 0.3124310E-01 ( 0.850eV) occ=1.000 0.3124309E-01 ( 0.850eV) occ=1.000 0.3124309E-01 ( 0.850eV) occ=1.000 0.3124309E-01 ( 0.850eV) occ=1.000 0.3124309E-01 ( 0.850eV) occ=1.000 -0.2946097E+00 ( -8.017eV) occ=1.000 Total BAND energy : -0.4562204804E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.309374E+01 main loop : 0.249307E+01 epilogue : 0.864143E+00 total : 0.645095E+01 cputime/step: 0.311633E+00 ( 8 evalulations, 3 linesearches) Time spent doing total step FFTs : 0.101882E+00 0.127352E-01 dot products : 0.609328E+00 0.761660E-01 geodesic : 0.373077E+00 0.466346E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.118148E+00 0.147685E-01 local pseudopotentials : 0.750065E-03 0.937581E-04 non-local pseudopotentials : 0.293899E+00 0.367374E-01 hartree potentials : 0.169373E-02 0.211716E-03 ion-ion interaction : 0.839496E-02 0.104937E-02 structure factors : 0.512767E-02 0.640959E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.119710E+00 0.149638E-01 queue fft : 0.137309E+01 0.171636E+00 queue fft (serial) : 0.933394E+00 0.116674E+00 queue fft (message passing): 0.399276E+00 0.499095E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:51:18 2012 <<< Line search: step= 0.50 grad=-7.0D-06 hess= 3.1D-06 energy= -45.622048 mode=downhill new step= 1.12 predicted energy= -45.622049 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76807727 1.76807727 3 C 6.0000 1.76807727 1.76807727 0.00000000 4 C 6.0000 1.76807727 0.00000000 1.76807727 5 C 6.0000 2.65211591 0.88403864 2.65211591 6 C 6.0000 0.88403864 0.88403864 0.88403864 7 C 6.0000 0.88403864 2.65211591 2.65211591 8 C 6.0000 2.65211591 2.65211591 0.88403864 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:51:19 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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=< 6.682 0.000 0.000 > a2=< 0.000 6.682 0.000 > a3=< 0.000 0.000 6.682 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.682 b= 6.682 c= 6.682 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: 14 weight= 0.074 ks=< 0.333 0.333 0.333 >, k=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:51:21 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562205127E+02 -0.45927E-08 0.17730E-06 20 -0.4562205128E+02 -0.28052E-08 0.81473E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:51:30 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562205128E+02 ( -0.57028E+01/ion) total orbital energy: 0.5434646909E+01 ( 0.33967E+00/electron) hartree energy : 0.3821763479E+01 ( 0.23886E+00/electron) exc-corr energy : -0.1433996229E+02 ( -0.89625E+00/electron) ion-ion energy : -0.5159178986E+02 ( -0.64490E+01/ion) K.S. kinetic energy : 0.3293291922E+02 ( 0.20583E+01/electron) K.S. V_l energy : -0.4753021489E+01 ( -0.29706E+00/electron) K.S. V_nl energy : -0.3981272628E+00 ( -0.24883E-01/electron) K.S. V_Hart energy : 0.7643526957E+01 ( 0.47772E+00/electron) K.S. V_xc energy : -0.1869681744E+02 ( -0.11686E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920438156E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4151932E+00 ( 11.298eV) occ=1.000 0.4151931E+00 ( 11.298eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.1554402E+00 ( 4.230eV) occ=1.000 0.5683113E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.1814587E+00 ( -4.938eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4503969E+00 ( 12.256eV) occ=1.000 0.3269402E+00 ( 8.897eV) occ=1.000 0.3231808E+00 ( 8.794eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.2921903E+00 ( 7.951eV) occ=1.000 0.2300436E+00 ( 6.260eV) occ=1.000 0.2300435E+00 ( 6.260eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1527212E+00 ( 4.156eV) occ=1.000 0.9900825E-01 ( 2.694eV) occ=1.000 -0.1584177E-01 ( -0.431eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.2184600E+00 ( -5.945eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4151932E+00 ( 11.298eV) occ=1.000 0.4151931E+00 ( 11.298eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.1554402E+00 ( 4.230eV) occ=1.000 0.5683113E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.1814587E+00 ( -4.938eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4503968E+00 ( 12.256eV) occ=1.000 0.3269453E+00 ( 8.897eV) occ=1.000 0.3231808E+00 ( 8.794eV) occ=1.000 0.3230014E+00 ( 8.789eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.2921903E+00 ( 7.951eV) occ=1.000 0.2300438E+00 ( 6.260eV) occ=1.000 0.2300435E+00 ( 6.260eV) occ=1.000 0.1823592E+00 ( 4.962eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1527214E+00 ( 4.156eV) occ=1.000 0.9901031E-01 ( 2.694eV) occ=1.000 -0.1584175E-01 ( -0.431eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.2184600E+00 ( -5.945eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4206872E+00 ( 11.448eV) occ=1.000 0.4058167E+00 ( 11.043eV) occ=1.000 0.4058167E+00 ( 11.043eV) occ=1.000 0.3036782E+00 ( 8.264eV) occ=1.000 0.3036782E+00 ( 8.264eV) occ=1.000 0.2391134E+00 ( 6.507eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 -0.1439236E+00 ( -3.916eV) occ=1.000 -0.2562444E+00 ( -6.973eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4503968E+00 ( 12.256eV) occ=1.000 0.3269453E+00 ( 8.897eV) occ=1.000 0.3231808E+00 ( 8.794eV) occ=1.000 0.3230014E+00 ( 8.789eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.2921903E+00 ( 7.951eV) occ=1.000 0.2300438E+00 ( 6.260eV) occ=1.000 0.2300435E+00 ( 6.260eV) occ=1.000 0.1823592E+00 ( 4.962eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1527214E+00 ( 4.156eV) occ=1.000 0.9901031E-01 ( 2.694eV) occ=1.000 -0.1584175E-01 ( -0.431eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.2184600E+00 ( -5.945eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4151931E+00 ( 11.298eV) occ=1.000 0.4151931E+00 ( 11.298eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.1554402E+00 ( 4.230eV) occ=1.000 0.5683113E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.1814587E+00 ( -4.938eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4503968E+00 ( 12.256eV) occ=1.000 0.3269504E+00 ( 8.897eV) occ=1.000 0.3231808E+00 ( 8.794eV) occ=1.000 0.3230063E+00 ( 8.790eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.2921903E+00 ( 7.951eV) occ=1.000 0.2300441E+00 ( 6.260eV) occ=1.000 0.2300435E+00 ( 6.260eV) occ=1.000 0.1823635E+00 ( 4.962eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1527216E+00 ( 4.156eV) occ=1.000 0.9901236E-01 ( 2.694eV) occ=1.000 -0.1584173E-01 ( -0.431eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.2184600E+00 ( -5.945eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4151931E+00 ( 11.298eV) occ=1.000 0.4151931E+00 ( 11.298eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3537430E+00 ( 9.626eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.3173993E+00 ( 8.637eV) occ=1.000 0.1554402E+00 ( 4.230eV) occ=1.000 0.5683113E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 0.5683112E-01 ( 1.546eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.7844806E-01 ( -2.135eV) occ=1.000 -0.1814587E+00 ( -4.938eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4503968E+00 ( 12.256eV) occ=1.000 0.3269402E+00 ( 8.897eV) occ=1.000 0.3231808E+00 ( 8.794eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.2921903E+00 ( 7.951eV) occ=1.000 0.2300436E+00 ( 6.260eV) occ=1.000 0.2300436E+00 ( 6.260eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1527212E+00 ( 4.156eV) occ=1.000 0.9900826E-01 ( 2.694eV) occ=1.000 -0.1584177E-01 ( -0.431eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.2184600E+00 ( -5.945eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4206871E+00 ( 11.448eV) occ=1.000 0.4058167E+00 ( 11.043eV) occ=1.000 0.4058167E+00 ( 11.043eV) occ=1.000 0.3036782E+00 ( 8.264eV) occ=1.000 0.3036782E+00 ( 8.264eV) occ=1.000 0.2391134E+00 ( 6.507eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.2107195E+00 ( 5.734eV) occ=1.000 0.2107195E+00 ( 5.734eV) occ=1.000 0.2107195E+00 ( 5.734eV) occ=1.000 0.5227780E-01 ( 1.423eV) occ=1.000 0.5227780E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 -0.1439236E+00 ( -3.916eV) occ=1.000 -0.2562444E+00 ( -6.973eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4503968E+00 ( 12.256eV) occ=1.000 0.3269402E+00 ( 8.897eV) occ=1.000 0.3231808E+00 ( 8.794eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.3229966E+00 ( 8.789eV) occ=1.000 0.2921903E+00 ( 7.951eV) occ=1.000 0.2300436E+00 ( 6.260eV) occ=1.000 0.2300436E+00 ( 6.260eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1823550E+00 ( 4.962eV) occ=1.000 0.1527212E+00 ( 4.156eV) occ=1.000 0.9900826E-01 ( 2.694eV) occ=1.000 -0.1584177E-01 ( -0.431eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.1088035E+00 ( -2.961eV) occ=1.000 -0.2184600E+00 ( -5.945eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4206871E+00 ( 11.448eV) occ=1.000 0.4058167E+00 ( 11.043eV) occ=1.000 0.4058167E+00 ( 11.043eV) occ=1.000 0.3036782E+00 ( 8.264eV) occ=1.000 0.3036782E+00 ( 8.264eV) occ=1.000 0.2391134E+00 ( 6.507eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.2107196E+00 ( 5.734eV) occ=1.000 0.2107195E+00 ( 5.734eV) occ=1.000 0.2107195E+00 ( 5.734eV) occ=1.000 0.5227780E-01 ( 1.423eV) occ=1.000 0.5227780E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 0.5227779E-01 ( 1.423eV) occ=1.000 -0.1439236E+00 ( -3.916eV) occ=1.000 -0.2562444E+00 ( -6.973eV) 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: 0.5017527E+00 ( 13.653eV) occ=1.000 0.5017527E+00 ( 13.653eV) occ=1.000 0.5017527E+00 ( 13.653eV) occ=1.000 0.2668931E+00 ( 7.263eV) occ=1.000 0.2668931E+00 ( 7.263eV) occ=1.000 0.2668931E+00 ( 7.263eV) occ=1.000 0.2668931E+00 ( 7.263eV) occ=1.000 0.2668931E+00 ( 7.263eV) occ=1.000 0.2668931E+00 ( 7.263eV) occ=1.000 0.3141239E-01 ( 0.855eV) occ=1.000 0.3141239E-01 ( 0.855eV) occ=1.000 0.3141238E-01 ( 0.855eV) occ=1.000 0.3141238E-01 ( 0.855eV) occ=1.000 0.3141238E-01 ( 0.855eV) occ=1.000 0.3141238E-01 ( 0.855eV) occ=1.000 -0.2945422E+00 ( -8.015eV) occ=1.000 Total BAND energy : -0.4562205128E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.114365E-05 |F|/nion = 0.142956E-06 max|Fatom|= 0.406151E-06 ( 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 - Spline fitted, nray= 2638 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00094 0.00000 0.00000 ) ( 0.00000 0.00094 0.00000 ) ( 0.00000 0.00000 0.00093 ) =================================================== |S| = 0.16159E-02 pressure = 0.933E-03 au = 0.274E+00 Mbar = 0.274E+02 GPa = 0.271E+06 atm dE/da = 0.00094 dE/db = 0.00094 dE/dc = 0.00093 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.169537E+01 main loop : 0.110180E+02 epilogue : 0.866755E+00 total : 0.135801E+02 cputime/step: 0.408073E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.376553E+00 0.139464E-01 dot products : 0.271894E+01 0.100702E+00 geodesic : 0.168504E+01 0.624089E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.444530E+00 0.164641E-01 local pseudopotentials : 0.653195E-02 0.241924E-03 non-local pseudopotentials : 0.129265E+01 0.478760E-01 hartree potentials : 0.607419E-02 0.224970E-03 ion-ion interaction : 0.768619E-01 0.284674E-02 structure factors : 0.194609E-01 0.720773E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.405385E+00 0.150142E-01 queue fft : 0.500024E+01 0.185194E+00 queue fft (serial) : 0.340400E+01 0.126074E+00 queue fft (message passing): 0.144352E+01 0.534639E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:51:33 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -45.62205128 -6.0D-06 0.00094 0.00030 0.00056 0.00177 248.3 ok ok ok Restricting overall step due to uphill motion. alpha= 0.90 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:51:33 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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=< 6.681 0.000 0.000 > a2=< 0.000 6.681 0.000 > a3=< 0.000 0.000 6.681 > reciprocal: b1=< 0.940 0.000 0.000 > b2=< 0.000 0.940 0.000 > b3=< 0.000 0.000 0.940 > lattice: a= 6.681 b= 6.681 c= 6.681 alpha= 90.000 beta= 90.000 gamma= 90.000 volume : 298.3 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=< 0.313 0.313 0.313> weight= 0.074 ks=< 0.000 0.333 0.333 >, k=< 0.000 0.313 0.313> weight= 0.074 ks=< -0.333 0.333 0.333 >, k=< -0.313 0.313 0.313> weight= 0.074 ks=< 0.333 0.000 0.333 >, k=< 0.313 0.000 0.313> weight= 0.074 ks=< 0.000 0.000 0.333 >, k=< 0.000 0.000 0.313> weight= 0.074 ks=< 0.333 0.000 -0.333 >, k=< 0.313 0.000 -0.313> weight= 0.074 ks=< 0.333 -0.333 0.333 >, k=< 0.313 -0.313 0.313> weight= 0.074 ks=< 0.000 0.333 -0.333 >, k=< 0.000 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 -0.333 >, k=< 0.313 0.313 -0.313> weight= 0.074 ks=< 0.333 0.333 0.000 >, k=< 0.313 0.313 0.000> weight= 0.074 ks=< 0.000 0.333 0.000 >, k=< 0.000 0.313 0.000> weight= 0.074 ks=< 0.333 -0.333 0.000 >, k=< 0.313 -0.313 0.000> weight= 0.074 ks=< 0.333 0.000 0.000 >, k=< 0.313 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 3007 waves 3007 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2984 waves 2984 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2986 waves 2986 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:51:36 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562205365E+02 -0.38141E-08 0.15859E-06 20 -0.4562205366E+02 -0.22460E-08 0.51147E-11 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:51:44 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562205366E+02 ( -0.57028E+01/ion) total orbital energy: 0.5441199463E+01 ( 0.34007E+00/electron) hartree energy : 0.3820827820E+01 ( 0.23880E+00/electron) exc-corr energy : -0.1434150348E+02 ( -0.89634E+00/electron) ion-ion energy : -0.5159978031E+02 ( -0.64500E+01/ion) K.S. kinetic energy : 0.3293909375E+02 ( 0.20587E+01/electron) K.S. V_l energy : -0.4751489436E+01 ( -0.29697E+00/electron) K.S. V_nl energy : -0.3990483249E+00 ( -0.24941E-01/electron) K.S. V_Hart energy : 0.7641655640E+01 ( 0.47760E+00/electron) K.S. V_xc energy : -0.1869885849E+02 ( -0.11687E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920518073E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.313 0.313 0.313> orbital energies: 0.4154638E+00 ( 11.305eV) occ=1.000 0.4154638E+00 ( 11.305eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.1556356E+00 ( 4.235eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.1813400E+00 ( -4.935eV) occ=1.000 Brillouin zone point: 2 weight= 0.074074 k =< 0.000 0.333 0.333> . =< 0.000 0.313 0.313> orbital energies: 0.4506837E+00 ( 12.264eV) occ=1.000 0.3271712E+00 ( 8.903eV) occ=1.000 0.3234120E+00 ( 8.801eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.2924413E+00 ( 7.958eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1528752E+00 ( 4.160eV) occ=1.000 0.9921390E-01 ( 2.700eV) occ=1.000 -0.1565273E-01 ( -0.426eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.2183546E+00 ( -5.942eV) occ=1.000 Brillouin zone point: 3 weight= 0.074074 k =< -0.333 0.333 0.333> . =< -0.313 0.313 0.313> orbital energies: 0.4154638E+00 ( 11.305eV) occ=1.000 0.4154638E+00 ( 11.305eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.1556356E+00 ( 4.235eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.1813400E+00 ( -4.935eV) occ=1.000 Brillouin zone point: 4 weight= 0.074074 k =< 0.333 0.000 0.333> . =< 0.313 0.000 0.313> orbital energies: 0.4506837E+00 ( 12.264eV) occ=1.000 0.3271763E+00 ( 8.903eV) occ=1.000 0.3234120E+00 ( 8.801eV) occ=1.000 0.3232319E+00 ( 8.796eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.2924413E+00 ( 7.958eV) occ=1.000 0.2302384E+00 ( 6.265eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.1825929E+00 ( 4.969eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1528754E+00 ( 4.160eV) occ=1.000 0.9921595E-01 ( 2.700eV) occ=1.000 -0.1565271E-01 ( -0.426eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.2183546E+00 ( -5.942eV) occ=1.000 Brillouin zone point: 5 weight= 0.074074 k =< 0.000 0.000 0.333> . =< 0.000 0.000 0.313> orbital energies: 0.4209926E+00 ( 11.456eV) occ=1.000 0.4060783E+00 ( 11.050eV) occ=1.000 0.4060782E+00 ( 11.050eV) occ=1.000 0.3038978E+00 ( 8.270eV) occ=1.000 0.3038978E+00 ( 8.270eV) occ=1.000 0.2393750E+00 ( 6.514eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 -0.1437940E+00 ( -3.913eV) occ=1.000 -0.2561516E+00 ( -6.970eV) occ=1.000 Brillouin zone point: 6 weight= 0.074074 k =< 0.333 0.000 -0.333> . =< 0.313 0.000 -0.313> orbital energies: 0.4506837E+00 ( 12.264eV) occ=1.000 0.3271763E+00 ( 8.903eV) occ=1.000 0.3234120E+00 ( 8.801eV) occ=1.000 0.3232319E+00 ( 8.796eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.2924413E+00 ( 7.958eV) occ=1.000 0.2302384E+00 ( 6.265eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.1825929E+00 ( 4.969eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1528754E+00 ( 4.160eV) occ=1.000 0.9921595E-01 ( 2.700eV) occ=1.000 -0.1565271E-01 ( -0.426eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.2183546E+00 ( -5.942eV) occ=1.000 Brillouin zone point: 7 weight= 0.074074 k =< 0.333 -0.333 0.333> . =< 0.313 -0.313 0.313> orbital energies: 0.4154638E+00 ( 11.305eV) occ=1.000 0.4154638E+00 ( 11.305eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3176462E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.1556356E+00 ( 4.235eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.1813400E+00 ( -4.935eV) occ=1.000 Brillouin zone point: 8 weight= 0.074074 k =< 0.000 0.333 -0.333> . =< 0.000 0.313 -0.313> orbital energies: 0.4506837E+00 ( 12.264eV) occ=1.000 0.3271814E+00 ( 8.903eV) occ=1.000 0.3234120E+00 ( 8.801eV) occ=1.000 0.3232367E+00 ( 8.796eV) occ=1.000 0.3232271E+00 ( 8.796eV) occ=1.000 0.2924413E+00 ( 7.958eV) occ=1.000 0.2302387E+00 ( 6.265eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.1825971E+00 ( 4.969eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1528756E+00 ( 4.160eV) occ=1.000 0.9921800E-01 ( 2.700eV) occ=1.000 -0.1565269E-01 ( -0.426eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.2183546E+00 ( -5.942eV) occ=1.000 Brillouin zone point: 9 weight= 0.074074 k =< 0.333 0.333 -0.333> . =< 0.313 0.313 -0.313> orbital energies: 0.4154638E+00 ( 11.305eV) occ=1.000 0.4154638E+00 ( 11.305eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3539858E+00 ( 9.633eV) occ=1.000 0.3176462E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.3176461E+00 ( 8.644eV) occ=1.000 0.1556356E+00 ( 4.235eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 0.5698731E-01 ( 1.551eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.7828426E-01 ( -2.130eV) occ=1.000 -0.1813400E+00 ( -4.935eV) occ=1.000 Brillouin zone point: 10 weight= 0.074074 k =< 0.333 0.333 0.000> . =< 0.313 0.313 0.000> orbital energies: 0.4506837E+00 ( 12.264eV) occ=1.000 0.3271712E+00 ( 8.903eV) occ=1.000 0.3234120E+00 ( 8.801eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.2924413E+00 ( 7.958eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1528752E+00 ( 4.160eV) occ=1.000 0.9921391E-01 ( 2.700eV) occ=1.000 -0.1565273E-01 ( -0.426eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.2183546E+00 ( -5.942eV) occ=1.000 Brillouin zone point: 11 weight= 0.074074 k =< 0.000 0.333 0.000> . =< 0.000 0.313 0.000> orbital energies: 0.4209926E+00 ( 11.456eV) occ=1.000 0.4060783E+00 ( 11.050eV) occ=1.000 0.4060783E+00 ( 11.050eV) occ=1.000 0.3038978E+00 ( 8.270eV) occ=1.000 0.3038978E+00 ( 8.270eV) occ=1.000 0.2393750E+00 ( 6.514eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.5248531E-01 ( 1.428eV) occ=1.000 0.5248531E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 -0.1437940E+00 ( -3.913eV) occ=1.000 -0.2561516E+00 ( -6.970eV) occ=1.000 Brillouin zone point: 12 weight= 0.074074 k =< 0.333 -0.333 0.000> . =< 0.313 -0.313 0.000> orbital energies: 0.4506837E+00 ( 12.264eV) occ=1.000 0.3271712E+00 ( 8.903eV) occ=1.000 0.3234120E+00 ( 8.801eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.3232270E+00 ( 8.796eV) occ=1.000 0.2924413E+00 ( 7.958eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.2302381E+00 ( 6.265eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1825886E+00 ( 4.969eV) occ=1.000 0.1528752E+00 ( 4.160eV) occ=1.000 0.9921391E-01 ( 2.700eV) occ=1.000 -0.1565273E-01 ( -0.426eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.1086599E+00 ( -2.957eV) occ=1.000 -0.2183546E+00 ( -5.942eV) occ=1.000 Brillouin zone point: 13 weight= 0.074074 k =< 0.333 0.000 0.000> . =< 0.313 0.000 0.000> orbital energies: 0.4209926E+00 ( 11.456eV) occ=1.000 0.4060783E+00 ( 11.050eV) occ=1.000 0.4060783E+00 ( 11.050eV) occ=1.000 0.3038978E+00 ( 8.270eV) occ=1.000 0.3038978E+00 ( 8.270eV) occ=1.000 0.2393750E+00 ( 6.514eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.2108952E+00 ( 5.739eV) occ=1.000 0.5248531E-01 ( 1.428eV) occ=1.000 0.5248531E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 0.5248530E-01 ( 1.428eV) occ=1.000 -0.1437940E+00 ( -3.913eV) occ=1.000 -0.2561516E+00 ( -6.970eV) 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: 0.5020608E+00 ( 13.662eV) occ=1.000 0.5020607E+00 ( 13.662eV) occ=1.000 0.5020607E+00 ( 13.662eV) occ=1.000 0.2670983E+00 ( 7.268eV) occ=1.000 0.2670983E+00 ( 7.268eV) occ=1.000 0.2670983E+00 ( 7.268eV) occ=1.000 0.2670983E+00 ( 7.268eV) occ=1.000 0.2670983E+00 ( 7.268eV) occ=1.000 0.2670983E+00 ( 7.268eV) occ=1.000 0.3160228E-01 ( 0.860eV) occ=1.000 0.3160228E-01 ( 0.860eV) occ=1.000 0.3160226E-01 ( 0.860eV) occ=1.000 0.3160226E-01 ( 0.860eV) occ=1.000 0.3160226E-01 ( 0.860eV) occ=1.000 0.3160226E-01 ( 0.860eV) occ=1.000 -0.2944616E+00 ( -8.013eV) occ=1.000 Total BAND energy : -0.4562205366E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.285628E+01 main loop : 0.851152E+01 epilogue : 0.847241E+00 total : 0.122150E+02 cputime/step: 0.327366E+00 ( 26 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.333451E+00 0.128250E-01 dot products : 0.221967E+01 0.853719E-01 geodesic : 0.151066E+01 0.581022E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.388829E+00 0.149550E-01 local pseudopotentials : 0.760078E-03 0.292338E-04 non-local pseudopotentials : 0.925765E+00 0.356063E-01 hartree potentials : 0.528383E-02 0.203224E-03 ion-ion interaction : 0.170469E-01 0.655651E-03 structure factors : 0.153415E-01 0.590058E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.361833E+00 0.139167E-01 queue fft : 0.457815E+01 0.176083E+00 queue fft (serial) : 0.306806E+01 0.118002E+00 queue fft (message passing): 0.137158E+01 0.527529E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:51:45 2012 <<< Line search: step= 0.90 grad=-3.2D-06 hess= 6.4D-07 energy= -45.622054 mode=downhill new step= 2.52 predicted energy= -45.622055 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76731054 1.76731054 3 C 6.0000 1.76731054 1.76731054 0.00000000 4 C 6.0000 1.76731054 0.00000000 1.76731054 5 C 6.0000 2.65096581 0.88365527 2.65096581 6 C 6.0000 0.88365527 0.88365527 0.88365527 7 C 6.0000 0.88365527 2.65096581 2.65096581 8 C 6.0000 2.65096581 2.65096581 0.88365527 Lattice Parameters ------------------ lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.) a1=< 3.535 0.000 0.000 > a2=< 0.000 3.535 0.000 > a3=< 0.000 0.000 3.535 > a= 3.535 b= 3.535 c= 3.535 alpha= 90.000 beta= 90.000 gamma= 90.000 omega= 44.2 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:51:46 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs Warning - Orthogonalization performed, spin,zone: 1 1 - error(before)= 0.197436E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 2 - error(before)= 0.112764E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 3 - error(before)= 0.197436E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 4 - error(before)= 0.107860E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 5 - error(before)= 0.190932E-04 ( 0.160000E+02) - error(after)= 0.710543E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 6 - error(before)= 0.107860E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 7 - error(before)= 0.197436E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 8 - error(before)= 0.102969E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 9 - error(before)= 0.197436E-04 ( 0.160000E+02) - error(after)= 0.355271E-14 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 10 - error(before)= 0.112767E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 11 - error(before)= 0.190927E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 12 - error(before)= 0.112767E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) Warning - Orthogonalization performed, spin,zone: 1 13 - error(before)= 0.190927E-04 ( 0.160000E+02) - error(after)= 0.000000E+00 ( 0.160000E+02) number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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 : 298.0 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:51:48 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102859E+02 -0.13955E-07 0.64249E-06 20 -0.4562102860E+02 -0.81766E-08 0.10804E-10 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:51:57 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102860E+02 ( -0.57026E+01/ion) total orbital energy: 0.5453756416E+01 ( 0.34086E+00/electron) hartree energy : 0.3818834944E+01 ( 0.23868E+00/electron) exc-corr energy : -0.1434407710E+02 ( -0.89650E+00/electron) ion-ion energy : -0.5161417256E+02 ( -0.64518E+01/ion) K.S. kinetic energy : 0.3294732580E+02 ( 0.20592E+01/electron) K.S. V_l energy : -0.4748115946E+01 ( -0.29676E+00/electron) K.S. V_nl energy : -0.3986616670E+00 ( -0.24916E-01/electron) K.S. V_Hart energy : 0.7637669888E+01 ( 0.47735E+00/electron) K.S. V_xc energy : -0.1870229959E+02 ( -0.11689E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920401555E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4159427E+00 ( 11.318eV) occ=1.000 0.4159427E+00 ( 11.318eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.1559796E+00 ( 4.244eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.1811350E+00 ( -4.929eV) 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: 0.4512118E+00 ( 12.278eV) occ=1.000 0.3276768E+00 ( 8.917eV) occ=1.000 0.3238527E+00 ( 8.813eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.2929150E+00 ( 7.971eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1531544E+00 ( 4.168eV) occ=1.000 0.9959847E-01 ( 2.710eV) occ=1.000 -0.1532212E-01 ( -0.417eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.2181726E+00 ( -5.937eV) 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: 0.4159427E+00 ( 11.318eV) occ=1.000 0.4159427E+00 ( 11.318eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.1559796E+00 ( 4.244eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.1811350E+00 ( -4.929eV) 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: 0.4512118E+00 ( 12.278eV) occ=1.000 0.3276768E+00 ( 8.917eV) occ=1.000 0.3238527E+00 ( 8.813eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.2929150E+00 ( 7.971eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1531544E+00 ( 4.168eV) occ=1.000 0.9959847E-01 ( 2.710eV) occ=1.000 -0.1532212E-01 ( -0.417eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.2181726E+00 ( -5.937eV) 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: 0.4216054E+00 ( 11.473eV) occ=1.000 0.4066074E+00 ( 11.064eV) occ=1.000 0.4066074E+00 ( 11.064eV) occ=1.000 0.3044146E+00 ( 8.284eV) occ=1.000 0.3044146E+00 ( 8.284eV) occ=1.000 0.2399301E+00 ( 6.529eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 -0.1435416E+00 ( -3.906eV) occ=1.000 -0.2559846E+00 ( -6.966eV) 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: 0.4512118E+00 ( 12.278eV) occ=1.000 0.3276768E+00 ( 8.917eV) occ=1.000 0.3238527E+00 ( 8.813eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.2929150E+00 ( 7.971eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1531544E+00 ( 4.168eV) occ=1.000 0.9959847E-01 ( 2.710eV) occ=1.000 -0.1532212E-01 ( -0.417eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.2181726E+00 ( -5.937eV) 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: 0.4159427E+00 ( 11.318eV) occ=1.000 0.4159427E+00 ( 11.318eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.1559796E+00 ( 4.244eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.1811350E+00 ( -4.929eV) 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: 0.4512118E+00 ( 12.278eV) occ=1.000 0.3276768E+00 ( 8.917eV) occ=1.000 0.3238527E+00 ( 8.813eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.2929150E+00 ( 7.971eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1531544E+00 ( 4.168eV) occ=1.000 0.9959847E-01 ( 2.710eV) occ=1.000 -0.1532212E-01 ( -0.417eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.2181726E+00 ( -5.937eV) 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: 0.4159427E+00 ( 11.318eV) occ=1.000 0.4159427E+00 ( 11.318eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3545129E+00 ( 9.647eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.3181816E+00 ( 8.658eV) occ=1.000 0.1559796E+00 ( 4.244eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 0.5727445E-01 ( 1.559eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.7798395E-01 ( -2.122eV) occ=1.000 -0.1811350E+00 ( -4.929eV) 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: 0.4512118E+00 ( 12.278eV) occ=1.000 0.3276768E+00 ( 8.917eV) occ=1.000 0.3238527E+00 ( 8.813eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.2929150E+00 ( 7.971eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1531544E+00 ( 4.168eV) occ=1.000 0.9959847E-01 ( 2.710eV) occ=1.000 -0.1532212E-01 ( -0.417eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.2181726E+00 ( -5.937eV) 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: 0.4216054E+00 ( 11.473eV) occ=1.000 0.4066074E+00 ( 11.064eV) occ=1.000 0.4066074E+00 ( 11.064eV) occ=1.000 0.3044146E+00 ( 8.284eV) occ=1.000 0.3044146E+00 ( 8.284eV) occ=1.000 0.2399301E+00 ( 6.529eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 -0.1435416E+00 ( -3.906eV) occ=1.000 -0.2559846E+00 ( -6.966eV) 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: 0.4512118E+00 ( 12.278eV) occ=1.000 0.3276768E+00 ( 8.917eV) occ=1.000 0.3238527E+00 ( 8.813eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.3236547E+00 ( 8.807eV) occ=1.000 0.2929150E+00 ( 7.971eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.2306047E+00 ( 6.275eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1830355E+00 ( 4.981eV) occ=1.000 0.1531544E+00 ( 4.168eV) occ=1.000 0.9959847E-01 ( 2.710eV) occ=1.000 -0.1532212E-01 ( -0.417eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.1084029E+00 ( -2.950eV) occ=1.000 -0.2181726E+00 ( -5.937eV) 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: 0.4216054E+00 ( 11.473eV) occ=1.000 0.4066074E+00 ( 11.064eV) occ=1.000 0.4066074E+00 ( 11.064eV) occ=1.000 0.3044146E+00 ( 8.284eV) occ=1.000 0.3044146E+00 ( 8.284eV) occ=1.000 0.2399301E+00 ( 6.529eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.2112125E+00 ( 5.747eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 0.5285695E-01 ( 1.438eV) occ=1.000 -0.1435416E+00 ( -3.906eV) occ=1.000 -0.2559846E+00 ( -6.966eV) 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: 0.5026061E+00 ( 13.677eV) occ=1.000 0.5026061E+00 ( 13.677eV) occ=1.000 0.5026061E+00 ( 13.677eV) occ=1.000 0.2674607E+00 ( 7.278eV) occ=1.000 0.2674607E+00 ( 7.278eV) occ=1.000 0.2674607E+00 ( 7.278eV) occ=1.000 0.2674607E+00 ( 7.278eV) occ=1.000 0.2674607E+00 ( 7.278eV) occ=1.000 0.2674607E+00 ( 7.278eV) occ=1.000 0.3193441E-01 ( 0.869eV) occ=1.000 0.3193441E-01 ( 0.869eV) occ=1.000 0.3193441E-01 ( 0.869eV) occ=1.000 0.3193441E-01 ( 0.869eV) occ=1.000 0.3193441E-01 ( 0.869eV) occ=1.000 0.3193441E-01 ( 0.869eV) occ=1.000 -0.2943246E+00 ( -8.009eV) occ=1.000 Total BAND energy : -0.4562102860E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.657777E-08 |F|/nion = 0.822221E-09 max|Fatom|= 0.269835E-08 ( 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 - Spline fitted, nray= 2638 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00035 0.00000 0.00000 ) ( 0.00000 0.00035 0.00000 ) ( 0.00000 0.00000 0.00035 ) =================================================== |S| = 0.60927E-03 pressure = 0.352E-03 au = 0.103E+00 Mbar = 0.103E+02 GPa = 0.102E+06 atm dE/da = 0.00035 dE/db = 0.00035 dE/dc = 0.00035 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.174601E+01 main loop : 0.103142E+02 epilogue : 0.866879E+00 total : 0.129270E+02 cputime/step: 0.382006E+00 ( 27 evalulations, 11 linesearches) Time spent doing total step FFTs : 0.354612E+00 0.131338E-01 dot products : 0.246708E+01 0.913734E-01 geodesic : 0.148059E+01 0.548365E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.418835E+00 0.155124E-01 local pseudopotentials : 0.664806E-02 0.246225E-03 non-local pseudopotentials : 0.121457E+01 0.449841E-01 hartree potentials : 0.534439E-02 0.197940E-03 ion-ion interaction : 0.785201E-01 0.290815E-02 structure factors : 0.182480E-01 0.675853E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.382896E+00 0.141813E-01 queue fft : 0.468139E+01 0.173385E+00 queue fft (serial) : 0.317849E+01 0.117722E+00 queue fft (message passing): 0.136337E+01 0.504950E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:51:59 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -45.62102860 1.0D-03 0.00035 0.00011 0.00092 0.00290 274.6 ok 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 Mon Jan 30 13:51:59 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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 : 298.0 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:52:02 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102881E+02 -0.35212E-07 0.14429E-08 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:52:03 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102881E+02 ( -0.57026E+01/ion) total orbital energy: 0.5455640350E+01 ( 0.34098E+00/electron) hartree energy : 0.3818911999E+01 ( 0.23868E+00/electron) exc-corr energy : -0.1434456606E+02 ( -0.89654E+00/electron) ion-ion energy : -0.5161613071E+02 ( -0.64520E+01/ion) K.S. kinetic energy : 0.3294948958E+02 ( 0.20593E+01/electron) K.S. V_l energy : -0.4748042431E+01 ( -0.29675E+00/electron) K.S. V_nl energy : -0.3987046107E+00 ( -0.24919E-01/electron) K.S. V_Hart energy : 0.7637823999E+01 ( 0.47736E+00/electron) K.S. V_xc energy : -0.1870293960E+02 ( -0.11689E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920216626E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4160197E+00 ( 11.321eV) occ=1.000 0.4160197E+00 ( 11.321eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.1560356E+00 ( 4.246eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.1810989E+00 ( -4.928eV) 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: 0.4512931E+00 ( 12.280eV) occ=1.000 0.3277430E+00 ( 8.918eV) occ=1.000 0.3239182E+00 ( 8.814eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.2929861E+00 ( 7.973eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1531991E+00 ( 4.169eV) occ=1.000 0.9965746E-01 ( 2.712eV) occ=1.000 -0.1526736E-01 ( -0.415eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.2181399E+00 ( -5.936eV) 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: 0.4160197E+00 ( 11.321eV) occ=1.000 0.4160197E+00 ( 11.321eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.1560356E+00 ( 4.246eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.1810989E+00 ( -4.928eV) 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: 0.4512931E+00 ( 12.280eV) occ=1.000 0.3277430E+00 ( 8.918eV) occ=1.000 0.3239182E+00 ( 8.814eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.2929861E+00 ( 7.973eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1531991E+00 ( 4.169eV) occ=1.000 0.9965746E-01 ( 2.712eV) occ=1.000 -0.1526736E-01 ( -0.415eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.2181399E+00 ( -5.936eV) 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: 0.4216913E+00 ( 11.475eV) occ=1.000 0.4066816E+00 ( 11.066eV) occ=1.000 0.4066816E+00 ( 11.066eV) occ=1.000 0.3044776E+00 ( 8.285eV) occ=1.000 0.3044776E+00 ( 8.285eV) occ=1.000 0.2400041E+00 ( 6.531eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 -0.1435027E+00 ( -3.905eV) occ=1.000 -0.2559552E+00 ( -6.965eV) 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: 0.4512931E+00 ( 12.280eV) occ=1.000 0.3277430E+00 ( 8.918eV) occ=1.000 0.3239182E+00 ( 8.814eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.2929861E+00 ( 7.973eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1531991E+00 ( 4.169eV) occ=1.000 0.9965746E-01 ( 2.712eV) occ=1.000 -0.1526736E-01 ( -0.415eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.2181399E+00 ( -5.936eV) 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: 0.4160197E+00 ( 11.321eV) occ=1.000 0.4160197E+00 ( 11.321eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.1560356E+00 ( 4.246eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.1810989E+00 ( -4.928eV) 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: 0.4512931E+00 ( 12.280eV) occ=1.000 0.3277430E+00 ( 8.918eV) occ=1.000 0.3239182E+00 ( 8.814eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.2929861E+00 ( 7.973eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1531991E+00 ( 4.169eV) occ=1.000 0.9965746E-01 ( 2.712eV) occ=1.000 -0.1526736E-01 ( -0.415eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.2181399E+00 ( -5.936eV) 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: 0.4160197E+00 ( 11.321eV) occ=1.000 0.4160197E+00 ( 11.321eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3545823E+00 ( 9.649eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.3182516E+00 ( 8.660eV) occ=1.000 0.1560356E+00 ( 4.246eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 0.5732002E-01 ( 1.560eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.7793590E-01 ( -2.121eV) occ=1.000 -0.1810989E+00 ( -4.928eV) 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: 0.4512931E+00 ( 12.280eV) occ=1.000 0.3277430E+00 ( 8.918eV) occ=1.000 0.3239182E+00 ( 8.814eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.2929861E+00 ( 7.973eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1531991E+00 ( 4.169eV) occ=1.000 0.9965746E-01 ( 2.712eV) occ=1.000 -0.1526736E-01 ( -0.415eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.2181399E+00 ( -5.936eV) 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: 0.4216913E+00 ( 11.475eV) occ=1.000 0.4066816E+00 ( 11.066eV) occ=1.000 0.4066816E+00 ( 11.066eV) occ=1.000 0.3044776E+00 ( 8.285eV) occ=1.000 0.3044776E+00 ( 8.285eV) occ=1.000 0.2400041E+00 ( 6.531eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 -0.1435027E+00 ( -3.905eV) occ=1.000 -0.2559552E+00 ( -6.965eV) 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: 0.4512931E+00 ( 12.280eV) occ=1.000 0.3277430E+00 ( 8.918eV) occ=1.000 0.3239182E+00 ( 8.814eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.3237203E+00 ( 8.809eV) occ=1.000 0.2929861E+00 ( 7.973eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.2306604E+00 ( 6.277eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1831021E+00 ( 4.982eV) occ=1.000 0.1531991E+00 ( 4.169eV) occ=1.000 0.9965746E-01 ( 2.712eV) occ=1.000 -0.1526736E-01 ( -0.415eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.1083603E+00 ( -2.949eV) occ=1.000 -0.2181399E+00 ( -5.936eV) 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: 0.4216913E+00 ( 11.475eV) occ=1.000 0.4066816E+00 ( 11.066eV) occ=1.000 0.4066816E+00 ( 11.066eV) occ=1.000 0.3044776E+00 ( 8.285eV) occ=1.000 0.3044776E+00 ( 8.285eV) occ=1.000 0.2400041E+00 ( 6.531eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.2112632E+00 ( 5.749eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 0.5291656E-01 ( 1.440eV) occ=1.000 -0.1435027E+00 ( -3.905eV) occ=1.000 -0.2559552E+00 ( -6.965eV) 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: 0.5026932E+00 ( 13.679eV) occ=1.000 0.5026932E+00 ( 13.679eV) occ=1.000 0.5026932E+00 ( 13.679eV) occ=1.000 0.2675200E+00 ( 7.280eV) occ=1.000 0.2675200E+00 ( 7.280eV) occ=1.000 0.2675200E+00 ( 7.280eV) occ=1.000 0.2675200E+00 ( 7.280eV) occ=1.000 0.2675200E+00 ( 7.280eV) occ=1.000 0.2675200E+00 ( 7.280eV) occ=1.000 0.3198923E-01 ( 0.870eV) occ=1.000 0.3198923E-01 ( 0.870eV) occ=1.000 0.3198923E-01 ( 0.870eV) occ=1.000 0.3198923E-01 ( 0.870eV) occ=1.000 0.3198923E-01 ( 0.870eV) occ=1.000 0.3198923E-01 ( 0.870eV) occ=1.000 -0.2942983E+00 ( -8.008eV) occ=1.000 Total BAND energy : -0.4562102881E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.280838E+01 main loop : 0.119980E+01 epilogue : 0.864867E+00 total : 0.487305E+01 cputime/step: 0.299950E+00 ( 4 evalulations, 1 linesearches) Time spent doing total step FFTs : 0.527623E-01 0.131906E-01 dot products : 0.233687E+00 0.584217E-01 geodesic : 0.969288E-01 0.242322E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.601928E-01 0.150482E-01 local pseudopotentials : 0.777006E-03 0.194252E-03 non-local pseudopotentials : 0.163207E+00 0.408017E-01 hartree potentials : 0.938416E-03 0.234604E-03 ion-ion interaction : 0.866795E-02 0.216699E-02 structure factors : 0.307035E-02 0.767589E-03 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.687821E-01 0.171955E-01 queue fft : 0.697556E+00 0.174389E+00 queue fft (serial) : 0.474131E+00 0.118533E+00 queue fft (message passing): 0.202743E+00 0.506856E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:52:04 2012 <<< Line search: step= 0.50 grad=-5.3D-07 hess= 2.2D-07 energy= -45.621029 mode=downhill new step= 1.19 predicted energy= -45.621029 -------- 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76715074 1.76715074 3 C 6.0000 1.76715074 1.76715074 0.00000000 4 C 6.0000 1.76715074 0.00000000 1.76715074 5 C 6.0000 2.65072611 0.88357537 2.65072611 6 C 6.0000 0.88357537 0.88357537 0.88357537 7 C 6.0000 0.88357537 2.65072611 2.65072611 8 C 6.0000 2.65072611 2.65072611 0.88357537 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ********************************************************** * * * NWPW BAND Calculation * * * * [(bundled Grassman/Stiefel manifold implementation)] * * * * [ NorthWest Chemistry implementation ] * * * * version #1.10 01/31/03 * * * * A pseudopotential plane-wave band structure program * * with Brillouin zone sampling for optimizing crystals, * * slabs, and polymers. Developed by Eric J. Bylaska * * , Edoardo Apra, and Patrick Nichols. * * * ********************************************************** >>> JOB STARTED AT Mon Jan 30 13:52:06 2012 <<< ================ 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 - Spline fitted, nray= 2638 - - filtered - Error reading psi - bad unitcell - Ignored if the following parameter is set - set nwpw:psi_nolattice .true. Error reading psi - bad unitcell - Ignored if the following parameter is set - set 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-symmetry.movecs number of processors used: 4 processor grid : 1 x 1 x 4 parallel mapping : 2d 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 8385 per task) wavefnc 1 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 2 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 3 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 4 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 5 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 6 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 7 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 8 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 9 cutoff= 35.000 fft= 28x 28x 28( 2947 waves 2947 per task) wavefnc 10 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 11 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 12 cutoff= 35.000 fft= 28x 28x 28( 2950 waves 2950 per task) wavefnc 13 cutoff= 35.000 fft= 28x 28x 28( 2930 waves 2930 per task) wavefnc 14 cutoff= 35.000 fft= 28x 28x 28( 2945 waves 2945 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 tolerance=.100E-06 (energy) 0.100E-06 (density) maximum iterations = 1000 ( 10 inner 100 outer ) = energy calculation = ======== bundled Grassmann lmbfgs iteration ======== >>> ITERATION STARTED AT Mon Jan 30 13:52:07 2012 <<< iter. Energy DeltaE DeltaRho ------------------------------------------------------ 10 -0.4562102901E+02 -0.52053E-07 0.22118E-07 *** tolerance ok. iteration terminated. >>> ITERATION ENDED AT Mon Jan 30 13:52:09 2012 <<< ============= summary of results ================= number of electrons: spin up= 16.00000 down= 16.00000 (real space) total energy : -0.4562102901E+02 ( -0.57026E+01/ion) total orbital energy: 0.5457974971E+01 ( 0.34112E+00/electron) hartree energy : 0.3818719695E+01 ( 0.23867E+00/electron) exc-corr energy : -0.1434514270E+02 ( -0.89657E+00/electron) ion-ion energy : -0.5161883987E+02 ( -0.64524E+01/ion) K.S. kinetic energy : 0.3295136709E+02 ( 0.20595E+01/electron) K.S. V_l energy : -0.4747559666E+01 ( -0.29672E+00/electron) K.S. V_nl energy : -0.3987371972E+00 ( -0.24921E-01/electron) K.S. V_Hart energy : 0.7637439390E+01 ( 0.47734E+00/electron) K.S. V_xc energy : -0.1870369829E+02 ( -0.11690E+01/electron) K.S. V_so energy : 0.0000000000E+00 ( 0.00000E+00/electron) Virial Coefficient : -0.4920146626E+00 Brillouin zone point: 1 weight= 0.074074 k =< 0.333 0.333 0.333> . =< 0.314 0.314 0.314> orbital energies: 0.4161155E+00 ( 11.323eV) occ=1.000 0.4161155E+00 ( 11.323eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.1561053E+00 ( 4.248eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.1810555E+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: 0.4513946E+00 ( 12.283eV) occ=1.000 0.3278250E+00 ( 8.921eV) occ=1.000 0.3240002E+00 ( 8.817eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.2930749E+00 ( 7.975eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1532545E+00 ( 4.170eV) occ=1.000 0.9973063E-01 ( 2.714eV) occ=1.000 -0.1519990E-01 ( -0.414eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.2181011E+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: 0.4161155E+00 ( 11.323eV) occ=1.000 0.4161155E+00 ( 11.323eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.1561053E+00 ( 4.248eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.1810555E+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: 0.4513946E+00 ( 12.283eV) occ=1.000 0.3278250E+00 ( 8.921eV) occ=1.000 0.3240002E+00 ( 8.817eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.2930749E+00 ( 7.975eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1532545E+00 ( 4.170eV) occ=1.000 0.9973063E-01 ( 2.714eV) occ=1.000 -0.1519990E-01 ( -0.414eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.2181011E+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: 0.4217990E+00 ( 11.478eV) occ=1.000 0.4067741E+00 ( 11.069eV) occ=1.000 0.4067741E+00 ( 11.069eV) occ=1.000 0.3045557E+00 ( 8.287eV) occ=1.000 0.3045557E+00 ( 8.287eV) occ=1.000 0.2400965E+00 ( 6.533eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 -0.1434556E+00 ( -3.904eV) occ=1.000 -0.2559207E+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: 0.4513946E+00 ( 12.283eV) occ=1.000 0.3278250E+00 ( 8.921eV) occ=1.000 0.3240002E+00 ( 8.817eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.2930749E+00 ( 7.975eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1532545E+00 ( 4.170eV) occ=1.000 0.9973063E-01 ( 2.714eV) occ=1.000 -0.1519990E-01 ( -0.414eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.2181011E+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: 0.4161155E+00 ( 11.323eV) occ=1.000 0.4161155E+00 ( 11.323eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.1561053E+00 ( 4.248eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.1810555E+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: 0.4513946E+00 ( 12.283eV) occ=1.000 0.3278250E+00 ( 8.921eV) occ=1.000 0.3240002E+00 ( 8.817eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.2930749E+00 ( 7.975eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1532545E+00 ( 4.170eV) occ=1.000 0.9973063E-01 ( 2.714eV) occ=1.000 -0.1519990E-01 ( -0.414eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.2181011E+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: 0.4161155E+00 ( 11.323eV) occ=1.000 0.4161155E+00 ( 11.323eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3546684E+00 ( 9.651eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.3183391E+00 ( 8.663eV) occ=1.000 0.1561053E+00 ( 4.248eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 0.5737621E-01 ( 1.561eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.7787711E-01 ( -2.119eV) occ=1.000 -0.1810555E+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: 0.4513946E+00 ( 12.283eV) occ=1.000 0.3278250E+00 ( 8.921eV) occ=1.000 0.3240002E+00 ( 8.817eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.2930749E+00 ( 7.975eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1532545E+00 ( 4.170eV) occ=1.000 0.9973063E-01 ( 2.714eV) occ=1.000 -0.1519990E-01 ( -0.414eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.2181011E+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: 0.4217990E+00 ( 11.478eV) occ=1.000 0.4067741E+00 ( 11.069eV) occ=1.000 0.4067741E+00 ( 11.069eV) occ=1.000 0.3045557E+00 ( 8.287eV) occ=1.000 0.3045557E+00 ( 8.287eV) occ=1.000 0.2400965E+00 ( 6.533eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 -0.1434556E+00 ( -3.904eV) occ=1.000 -0.2559207E+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: 0.4513946E+00 ( 12.283eV) occ=1.000 0.3278250E+00 ( 8.921eV) occ=1.000 0.3240002E+00 ( 8.817eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.3238022E+00 ( 8.811eV) occ=1.000 0.2930749E+00 ( 7.975eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.2307298E+00 ( 6.279eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1831849E+00 ( 4.985eV) occ=1.000 0.1532545E+00 ( 4.170eV) occ=1.000 0.9973063E-01 ( 2.714eV) occ=1.000 -0.1519990E-01 ( -0.414eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.1083084E+00 ( -2.947eV) occ=1.000 -0.2181011E+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: 0.4217990E+00 ( 11.478eV) occ=1.000 0.4067741E+00 ( 11.069eV) occ=1.000 0.4067741E+00 ( 11.069eV) occ=1.000 0.3045557E+00 ( 8.287eV) occ=1.000 0.3045557E+00 ( 8.287eV) occ=1.000 0.2400965E+00 ( 6.533eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.2113261E+00 ( 5.751eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 0.5299037E-01 ( 1.442eV) occ=1.000 -0.1434556E+00 ( -3.904eV) occ=1.000 -0.2559207E+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: 0.5028020E+00 ( 13.682eV) occ=1.000 0.5028020E+00 ( 13.682eV) occ=1.000 0.5028020E+00 ( 13.682eV) occ=1.000 0.2675932E+00 ( 7.282eV) occ=1.000 0.2675932E+00 ( 7.282eV) occ=1.000 0.2675932E+00 ( 7.282eV) occ=1.000 0.2675932E+00 ( 7.282eV) occ=1.000 0.2675932E+00 ( 7.282eV) occ=1.000 0.2675932E+00 ( 7.282eV) occ=1.000 0.3205698E-01 ( 0.872eV) occ=1.000 0.3205698E-01 ( 0.872eV) occ=1.000 0.3205698E-01 ( 0.872eV) occ=1.000 0.3205698E-01 ( 0.872eV) occ=1.000 0.3205698E-01 ( 0.872eV) occ=1.000 0.3205698E-01 ( 0.872eV) occ=1.000 -0.2942680E+00 ( -8.008eV) occ=1.000 Total BAND energy : -0.4562102901E+02 === Spin Contamination === = 0.000000000000000E+000 = 0.000000000000000E+000 ======================== = Gradient calculation = ======================== Translation force removed: ( 0.00000 0.00000 0.00000) ============= Ion Gradients ================= 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| = 0.182531E-07 |F|/nion = 0.228164E-08 max|Fatom|= 0.698173E-08 ( 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 - Spline fitted, nray= 2638 - - filtered - ====================== = Stress calculation = ====================== ============= total gradient ============== S = ( 0.00010 0.00000 0.00000 ) ( 0.00000 0.00010 0.00000 ) ( 0.00000 0.00000 0.00010 ) =================================================== |S| = 0.18082E-03 pressure = 0.104E-03 au = 0.307E-01 Mbar = 0.307E+01 GPa = 0.303E+05 atm dE/da = 0.00010 dE/db = 0.00010 dE/dc = 0.00010 dE/dalpha = 0.00000 dE/dbeta = 0.00000 dE/dgamma = 0.00000 Writing Crystallographic Information File:./perm/diamond-symmetry.cif - cell not shifted (nwpw:cif_shift_cell .false.) output psi filename:./perm/diamond-symmetry.movecs == Timing == cputime in seconds prologue : 0.166916E+01 main loop : 0.352677E+01 epilogue : 0.851730E+00 total : 0.604766E+01 cputime/step: 0.587795E+00 ( 6 evalulations, 2 linesearches) Time spent doing total step FFTs : 0.850172E-01 0.141695E-01 dot products : 0.686771E+00 0.114462E+00 geodesic : 0.232451E+00 0.387418E-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_tredq_houseq : 0.000000E+00 0.000000E+00 - m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00 - m_tredq_dgemm1 : 0.000000E+00 0.000000E+00 - m_getdiags : 0.000000E+00 0.000000E+00 - m_tqliq : 0.000000E+00 0.000000E+00 - m_eigsrt : 0.000000E+00 0.000000E+00 exchange correlation : 0.103277E+00 0.172128E-01 local pseudopotentials : 0.664759E-02 0.110793E-02 non-local pseudopotentials : 0.496022E+00 0.826704E-01 hartree potentials : 0.133967E-02 0.223279E-03 ion-ion interaction : 0.684302E-01 0.114050E-01 structure factors : 0.687214E-02 0.114536E-02 phase factors : 0.000000E+00 0.000000E+00 masking and packing : 0.108414E+00 0.180690E-01 queue fft : 0.103758E+01 0.172931E+00 queue fft (serial) : 0.705634E+00 0.117606E+00 queue fft (message passing): 0.301168E+00 0.501946E-01 HFX potential : 0.000000E+00 0.000000E+00 qmmm LJ : 0.000000E+00 0.000000E+00 qmmm residual Q : 0.000000E+00 0.000000E+00 >>> JOB COMPLETED AT Mon Jan 30 13:52:12 2012 <<< Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -45.62102901 -4.1D-07 0.00010 0.00003 0.00019 0.00060 287.1 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -45.62102901 -4.1D-07 0.00010 0.00003 0.00019 0.00060 287.1 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 0.00000000 0.00000000 0.00000000 2 C 6.0000 0.00000000 1.76715074 1.76715074 3 C 6.0000 1.76715074 1.76715074 0.00000000 4 C 6.0000 1.76715074 0.00000000 1.76715074 5 C 6.0000 2.65072611 0.88357537 2.65072611 6 C 6.0000 0.88357537 0.88357537 0.88357537 7 C 6.0000 0.88357537 2.65072611 2.65072611 8 C 6.0000 2.65072611 2.65072611 0.88357537 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 Symmetry information -------------------- Group name Fd-3m Group number 227 Group order 192 No. of unique centers 1 Setting number 1 Symmetry unique atoms 1 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 5 C | 4 C | 2.89203 | 1.53040 6 C | 1 C | 2.89203 | 1.53040 6 C | 2 C | 2.89203 | 1.53040 6 C | 3 C | 2.89203 | 1.53040 6 C | 4 C | 2.89203 | 1.53040 7 C | 2 C | 2.89203 | 1.53040 8 C | 3 C | 2.89203 | 1.53040 ------------------------------------------------------------------------------ number of included internuclear distances: 7 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 6 C | 2 C | 7 C | 109.47 6 C | 3 C | 8 C | 109.47 5 C | 4 C | 6 C | 109.47 1 C | 6 C | 2 C | 109.47 1 C | 6 C | 3 C | 109.47 1 C | 6 C | 4 C | 109.47 2 C | 6 C | 3 C | 109.47 2 C | 6 C | 4 C | 109.47 3 C | 6 C | 4 C | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 9 ============================================================================== Task times cpu: 229.7s wall: 287.3s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 0 0 0 0 0 0 0 0 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 0 bytes CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 229.7s wall: 288.3s 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 322 16 current total bytes 0 0 maximum total bytes 83458360 9158416 maximum total K-bytes 83459 9159 maximum total M-bytes 84 10