.Version 6.13.3 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu4.4 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Tue 24 Apr 2012. - ( at 18h 8 ) - input file -> /home/gonze/ABINIT/ABINITv6.13.3/trunk/6.13.3-private/tests/v1/Input/t07.in - output file -> t07.out - root for input files -> t06o - root for output files -> t07o Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 0 iscf = 5 xclevel = 1 lmnmax = 3 lnmax = 3 mband = 4 mffmem = 1 P mgfft = 16 mkmem = 10 mpssoang= 2 mpw = 170 mqgrid = 3001 natom = 1 nfft = 4096 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 7 ================================================================================ P This job should need less than 2.306 Mbytes of memory. P Max. in main chain + fourwf.f P 33 blocks of mpw integer numbers, for 0.021 Mbytes. P 121 blocks of mpw real(dp) numbers, for 0.157 Mbytes. P 2 blocks of nfft integer numbers, for 0.031 Mbytes. P 28 blocks of nfft real(dp) numbers, for 0.875 Mbytes. P Additional real(dp) numbers, for 0.253 Mbytes. P With residue estimated to be 0.969 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 2.306 Mbytes. P Main chain + nonlop.f + opernl.f 2.235 Mbytes. P XC chain 2.207 Mbytes. P mkrho chain 2.125 Mbytes. P fourdp chain 2.090 Mbytes. - parallel k-point chain 2.012 Mbytes. P newvtr chain 2.074 Mbytes. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.106 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 ecut 1.00000000E+01 Hartree enunit 2 intxc 1 irdwfk 1 iscf 5 kpt 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 6.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 6.25000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 kptopt 0 P mkmem 10 natom 1 nband 4 ngfft 16 16 16 nkpt 10 nline 3 nstep 7 nsym 24 ntypat 1 occ 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 2.000000 1.000000 0.000000 0.000000 occopt 7 prtdos 1 prtvol 10 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tolwfr 1.00000000E-14 tsmear 5.00000000E-02 Hartree typat 1 wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750 0.18750 0.09375 0.03125 0.09375 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - nproc = 1 Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv6.13.3/trunk/6.13.3-private/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv6.13.3/trunk/6.13.3-private/tests/Psps_for_tests/PseudosGTH_pwteter/13al.pspgth - Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996 - 13.00000 3.00000 960528 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4500000 cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165 rrp= 0.5462433; h1p= 1.9160118 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -5.99108991 --- l ekb(1:nproj) --> 0 1.005823 0.184862 1 0.220213 pspatm: atomic psp has been read and splines computed -1.79732697E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t06o_WFK P newkpt: treating 4 bands with npw= 162 for ikpt= 1 by node 0 P newkpt: treating 4 bands with npw= 163 for ikpt= 2 by node 0 P newkpt: treating 4 bands with npw= 168 for ikpt= 3 by node 0 P newkpt: treating 4 bands with npw= 170 for ikpt= 4 by node 0 P newkpt: treating 4 bands with npw= 161 for ikpt= 5 by node 0 P newkpt: treating 4 bands with npw= 164 for ikpt= 6 by node 0 P newkpt: treating 4 bands with npw= 167 for ikpt= 7 by node 0 P newkpt: treating 4 bands with npw= 166 for ikpt= 8 by node 0 P newkpt: treating 4 bands with npw= 168 for ikpt= 9 by node 0 P newkpt: treating 4 bands with npw= 162 for ikpt= 10 by node 0 setup2: Arith. and geom. avg. npw (full set) are 165.188 165.165 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -2.1002145402905 -2.100E+00 3.175E-03 7.085E-05 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34690 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07261 0.31414 0.74611 0.74611 occupation numbers for kpt# 1 2.00000 1.64590 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07249 0.46677 0.55428 0.60019 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19229 0.36073 0.42868 0.56360 occupation numbers for kpt# 3 1.99999 0.69575 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19383 0.27262 0.44038 0.63700 occupation numbers for kpt# 4 1.99999 1.96437 0.00819 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03151 0.42983 0.59136 0.78308 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11329 0.35142 0.51619 0.59216 occupation numbers for kpt# 6 2.00000 0.89824 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23207 0.31169 0.40078 0.47964 occupation numbers for kpt# 7 1.99884 1.68064 0.12753 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15372 0.23479 0.62837 0.67374 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05150 0.65695 0.78172 0.78172 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00985 0.54429 0.67332 0.73451 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.43964 Average Vxc (eV)= -9.39120 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97572 8.54813 20.30261 20.30261 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97256 12.70141 15.08266 16.33201 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23257 9.81587 11.66488 15.33641 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27431 7.41826 11.98339 17.33364 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85730 11.69615 16.09184 21.30877 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08289 9.56268 14.04623 16.11353 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31482 8.48164 10.90574 13.05169 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18297 6.38903 17.09890 18.33334 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40146 17.87640 21.27158 21.27158 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26805 14.81089 18.32204 19.98703 ETOT 2 -2.1002145947759 -5.449E-08 8.620E-06 2.032E-06 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34692 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07263 0.31416 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64589 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46679 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69580 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19385 0.27264 0.44040 0.63702 occupation numbers for kpt# 4 1.99999 1.96436 0.00819 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03153 0.42985 0.59135 0.78073 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89822 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68062 0.12755 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67375 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05148 0.65697 0.78174 0.78174 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00983 0.54431 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44026 Average Vxc (eV)= -9.39120 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97639 8.54877 20.30299 20.30299 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97323 12.70205 15.08318 16.33249 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23323 9.81643 11.66553 15.33689 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27497 7.41892 11.98393 17.33409 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85798 11.69675 16.09134 21.24475 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08356 9.56333 14.04676 16.11401 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31549 8.48230 10.90629 13.05221 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18364 6.38968 17.09939 18.33379 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40077 17.87701 21.27210 21.27210 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26736 14.81152 18.32253 19.98510 ETOT 3 -2.1002145950233 -2.474E-10 5.396E-07 2.661E-06 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34693 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07264 0.31417 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64588 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46680 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69582 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19386 0.27265 0.44040 0.63702 occupation numbers for kpt# 4 1.99999 1.96436 0.00820 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03154 0.42985 0.59135 0.78073 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89821 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68062 0.12756 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67376 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05147 0.65697 0.78174 0.78174 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00982 0.54432 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44038 Average Vxc (eV)= -9.39121 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97653 8.54890 20.30305 20.30305 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97337 12.70218 15.08326 16.33256 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23337 9.81653 11.66565 15.33696 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27510 7.41906 11.98402 17.33415 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85812 11.69687 16.09142 21.24468 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08369 9.56346 14.04685 16.11409 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31562 8.48243 10.90638 13.05229 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18377 6.38981 17.09946 18.33385 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40063 17.87712 21.27219 21.27219 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26722 14.81164 18.32260 19.98519 ETOT 4 -2.1002145953622 -3.389E-10 1.933E-08 2.977E-08 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34693 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07263 0.31416 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64589 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46679 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69581 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19385 0.27264 0.44040 0.63701 occupation numbers for kpt# 4 1.99999 1.96436 0.00820 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03153 0.42985 0.59135 0.78072 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89821 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68061 0.12756 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67375 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05147 0.65697 0.78173 0.78173 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00982 0.54431 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44032 Average Vxc (eV)= -9.39121 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97647 8.54883 20.30292 20.30292 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97331 12.70210 15.08319 16.33246 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23331 9.81647 11.66557 15.33686 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27504 7.41899 11.98394 17.33405 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85806 11.69680 16.09133 21.24454 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08363 9.56339 14.04677 16.11399 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31556 8.48236 10.90632 13.05219 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18371 6.38974 17.09937 18.33374 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40069 17.87703 21.27206 21.27206 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26729 14.81156 18.32249 19.98509 ETOT 5 -2.1002145953676 -5.367E-12 4.541E-09 1.007E-08 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34692 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07263 0.31416 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64589 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46679 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69581 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19385 0.27264 0.44040 0.63701 occupation numbers for kpt# 4 1.99999 1.96436 0.00820 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03153 0.42985 0.59135 0.78072 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89821 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68061 0.12756 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67375 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05147 0.65697 0.78173 0.78173 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00982 0.54431 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44031 Average Vxc (eV)= -9.39121 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97646 8.54882 20.30290 20.30290 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97330 12.70210 15.08318 16.33245 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23330 9.81646 11.66556 15.33685 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27503 7.41898 11.98393 17.33404 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85805 11.69679 16.09132 21.24452 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08362 9.56338 14.04676 16.11398 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31556 8.48236 10.90631 13.05218 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18370 6.38973 17.09936 18.33373 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40070 17.87702 21.27204 21.27204 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26729 14.81155 18.32248 19.98507 ETOT 6 -2.1002145953680 -4.552E-13 1.273E-10 2.338E-11 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34692 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07263 0.31416 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64589 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46679 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69581 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19385 0.27264 0.44040 0.63701 occupation numbers for kpt# 4 1.99999 1.96436 0.00820 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03153 0.42985 0.59135 0.78072 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89821 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68061 0.12756 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67375 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05147 0.65697 0.78173 0.78173 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00982 0.54431 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44031 Average Vxc (eV)= -9.39121 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97646 8.54882 20.30290 20.30290 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97330 12.70210 15.08318 16.33245 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23330 9.81646 11.66556 15.33685 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27503 7.41898 11.98393 17.33404 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85805 11.69679 16.09132 21.24452 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08362 9.56338 14.04676 16.11398 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31556 8.48236 10.90631 13.05218 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18370 6.38973 17.09936 18.33373 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40070 17.87702 21.27204 21.27204 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26729 14.81155 18.32248 19.98508 ETOT 7 -2.1002145953680 3.553E-15 8.096E-11 3.002E-13 prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34692 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07263 0.31416 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64589 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46679 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69581 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19385 0.27264 0.44040 0.63701 occupation numbers for kpt# 4 1.99999 1.96436 0.00820 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03153 0.42985 0.59135 0.78072 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89821 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68061 0.12756 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67375 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05147 0.65697 0.78173 0.78173 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00982 0.54431 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44031 Average Vxc (eV)= -9.39121 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97646 8.54882 20.30290 20.30290 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97330 12.70209 15.08318 16.33245 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23330 9.81646 11.66556 15.33685 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27503 7.41898 11.98393 17.33404 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85805 11.69679 16.09132 21.24452 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08362 9.56338 14.04676 16.11398 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31556 8.48236 10.90631 13.05218 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18370 6.38973 17.09936 18.33373 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40070 17.87702 21.27204 21.27204 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26729 14.81155 18.32248 19.98508 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.88179497E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.88179497E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.88179497E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 7 was not enough SCF cycles to converge; maximum residual= 8.096E-11 exceeds tolwfr= 1.000E-14 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1385E-12; max= 8.0964E-11 0.3750 0.3750 0.3750 1 8.56846E-15 kpt; spin; max resid(k); each band: 2.74E-15 3.05E-15 8.57E-15 8.57E-15 0.3750 0.3750 0.1250 1 7.90575E-15 kpt; spin; max resid(k); each band: 2.61E-15 3.12E-15 7.91E-15 2.86E-15 0.5000 0.5000 0.1250 1 8.27120E-15 kpt; spin; max resid(k); each band: 8.27E-15 3.55E-15 3.43E-15 2.90E-15 0.3750 0.3750 0.6250 1 4.03607E-15 kpt; spin; max resid(k); each band: 2.75E-15 2.74E-15 4.04E-15 2.81E-15 0.3750 0.1250 0.1250 1 4.43365E-12 kpt; spin; max resid(k); each band: 2.64E-15 3.15E-15 3.73E-15 4.43E-12 0.2500 0.5000 0.1250 1 4.51961E-15 kpt; spin; max resid(k); each band: 2.64E-15 2.96E-15 3.81E-15 4.52E-15 0.3750 0.1250 0.6250 1 3.97469E-15 kpt; spin; max resid(k); each band: 2.80E-15 2.86E-15 3.80E-15 3.97E-15 0.0000 0.1250 0.5000 1 4.57355E-15 kpt; spin; max resid(k); each band: 2.83E-15 2.79E-15 4.57E-15 2.82E-15 0.1250 0.1250 0.1250 1 3.42778E-15 kpt; spin; max resid(k); each band: 3.18E-15 3.43E-15 2.84E-15 2.84E-15 0.2500 0.2500 0.1250 1 8.09644E-11 kpt; spin; max resid(k); each band: 3.01E-15 3.19E-15 3.51E-15 8.10E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.600000000000 7.600000000000 7.600000000000 bohr = 4.021746785284 4.021746785284 4.021746785284 angstroms prteigrs : about to open file t07o_EIG Fermi (or HOMO) energy (hartree) = 0.34692 Average Vxc (hartree)= -0.34512 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 0.07263 0.31416 0.74612 0.74612 occupation numbers for kpt# 1 2.00000 1.64589 0.00000 0.00000 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 0.07252 0.46679 0.55430 0.60021 occupation numbers for kpt# 2 2.00000 0.00070 0.00000 0.00000 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 0.19232 0.36075 0.42870 0.56362 occupation numbers for kpt# 3 1.99999 0.69581 0.02072 0.00000 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 0.19385 0.27264 0.44040 0.63701 occupation numbers for kpt# 4 1.99999 1.96436 0.00820 0.00000 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.03153 0.42985 0.59135 0.78072 occupation numbers for kpt# 5 2.00000 0.01900 0.00000 0.00000 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 0.11332 0.35145 0.51621 0.59218 occupation numbers for kpt# 6 2.00000 0.89821 0.00000 0.00000 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 0.23209 0.31172 0.40080 0.47966 occupation numbers for kpt# 7 1.99884 1.68061 0.12756 0.00017 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 0.15375 0.23482 0.62839 0.67375 occupation numbers for kpt# 8 2.00000 1.99848 0.00000 0.00000 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -0.05147 0.65697 0.78173 0.78173 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 0.00000 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.00982 0.54431 0.67334 0.73444 occupation numbers for kpt# 10 2.00000 0.00000 0.00000 0.00000 Fermi (or HOMO) energy (eV) = 9.44031 Average Vxc (eV)= -9.39121 Eigenvalues ( eV ) for nkpt= 10 k points: kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.3750 0.3750 0.3750 (reduced coord) 1.97646 8.54882 20.30290 20.30290 kpt# 2, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.1250 (reduced coord) 1.97330 12.70209 15.08318 16.33245 kpt# 3, nband= 4, wtk= 0.09375, kpt= 0.5000 0.5000 0.1250 (reduced coord) 5.23330 9.81646 11.66556 15.33685 kpt# 4, nband= 4, wtk= 0.09375, kpt= 0.3750 0.3750 0.6250 (reduced coord) 5.27503 7.41898 11.98393 17.33404 kpt# 5, nband= 4, wtk= 0.09375, kpt= 0.3750 0.1250 0.1250 (reduced coord) 0.85805 11.69679 16.09132 21.24452 kpt# 6, nband= 4, wtk= 0.18750, kpt= 0.2500 0.5000 0.1250 (reduced coord) 3.08362 9.56338 14.04676 16.11398 kpt# 7, nband= 4, wtk= 0.18750, kpt= 0.3750 0.1250 0.6250 (reduced coord) 6.31556 8.48236 10.90631 13.05218 kpt# 8, nband= 4, wtk= 0.09375, kpt= 0.0000 0.1250 0.5000 (reduced coord) 4.18370 6.38973 17.09936 18.33373 kpt# 9, nband= 4, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord) -1.40070 17.87702 21.27204 21.27204 kpt# 10, nband= 4, wtk= 0.09375, kpt= 0.2500 0.2500 0.1250 (reduced coord) -0.26729 14.81155 18.32248 19.98508 Total charge density [el/Bohr^3] , Maximum= 3.2729E-02 at reduced coord. 0.8125 0.8750 0.8750 ,Next maximum= 3.2729E-02 at reduced coord. 0.4375 0.8750 0.8750 , Minimum= 8.3196E-05 at reduced coord. 0.0000 0.0000 0.0000 ,Next minimum= 1.0786E-03 at reduced coord. 0.0625 0.0000 0.0000 , Integrated= 3.0000E+00 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.92232470948187E-01 Hartree energy = 4.40523866553110E-03 XC energy = -8.05709487134613E-01 Ewald energy = -2.71472096493581E+00 PspCore energy = -1.63774509167489E-01 Loc. psp. energy= 3.26610748188684E-01 NL psp energy= 3.74670603111397E-01 >>>>> Internal E= -2.08628590032411E+00 -kT*entropy = -1.39286950439041E-02 >>>>>>>>> Etotal= -2.10021459536802E+00 Other information on the energy : Total energy(eV)= -5.71497455429337E+01 ; Band energy (Ha)= 5.5258628875E-01 -------------------------------------------------------------------------------- ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 -0.000000000000 local psp contribution to red. grads 1 -0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.88179497E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.88179497E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.88179497E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.5364E-01 GPa] - sigma(1 1)= 5.53643101E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.53643101E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.53643101E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 ecut 1.00000000E+01 Hartree enunit 2 etotal -2.1002145954E+00 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 intxc 1 irdwfk 1 iscf 5 kpt 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 5.00000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 6.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 5.00000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 6.25000000E-01 0.00000000E+00 1.25000000E-01 5.00000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 2.50000000E-01 2.50000000E-01 1.25000000E-01 kptopt 0 P mkmem 10 natom 1 nband 4 ngfft 16 16 16 nkpt 10 nline 3 nstep 7 nsym 24 ntypat 1 occ 2.000000 1.645887 0.000000 0.000000 2.000000 0.000698 0.000000 0.000000 1.999988 0.695809 0.020723 0.000000 1.999985 1.964362 0.008195 0.000000 2.000000 0.019004 0.000000 0.000000 2.000000 0.898210 0.000002 0.000000 1.998838 1.680615 0.127559 0.000174 2.000000 1.998480 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 2.000000 0.000000 0.000000 0.000000 occopt 7 prtdos 1 prtvol 10 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 strten 1.8817949671E-05 1.8817949671E-05 1.8817949671E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tolwfr 1.00000000E-14 tsmear 5.00000000E-02 Hartree typat 1 wtk 0.03125 0.09375 0.09375 0.09375 0.09375 0.18750 0.18750 0.09375 0.03125 0.09375 znucl 13.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. [1] ABINIT : First-principles approach of materials and nanosystem properties. X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. [2] A brief introduction to the ABINIT software package. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Z. Kristallogr. 220, 558-562 (2005). Comment : the second generic paper describing the ABINIT project. Note that this paper should be cited especially if you are using the GW part of ABINIT, as several authors of this part are not in the list of authors of the first or third paper. The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). And optionally : [3] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 Comment : the original paper describing the ABINIT project. [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions. S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997). [5] Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations. X. Gonze, Phys. Rev. B 54, 4383 (1996). Comment : The potential-based conjugate-gradient algorithm, used when iscf=5, is not published. However, many elements of this algorithm have been explained in the paper above. - - Proc. 0 individual time (sec): cpu= 1.3 wall= 1.3 ================================================================================ Calculation completed. .Delivered 8 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.3 wall= 1.3