.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 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 : Sat 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t95/t95.abi - output file -> t95.abo - root for input files -> t95i - root for output files -> t95o DATASET 1 : space group Pn -3 (#201); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.831 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 39 blocks of mpw real(dp) numbers, for 0.009 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real(dp) numbers, for 0.304 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.801 Mbytes. P Main chain + nonlop.f + opernl.f 0.831 Mbytes. P XC chain 0.750 Mbytes. P mkrho chain 0.723 Mbytes. P fourdp chain 0.723 Mbytes. - parallel k-point chain 0.701 Mbytes. P newvtr chain 0.716 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 2 : space group Pn -3 (#201); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.831 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 39 blocks of mpw real(dp) numbers, for 0.009 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real(dp) numbers, for 0.304 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.801 Mbytes. P Main chain + nonlop.f + opernl.f 0.831 Mbytes. P XC chain 0.750 Mbytes. P mkrho chain 0.723 Mbytes. P fourdp chain 0.723 Mbytes. - parallel k-point chain 0.701 Mbytes. P newvtr chain 0.716 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 3 : space group Pn -3 (#201); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.831 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 39 blocks of mpw real(dp) numbers, for 0.009 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real(dp) numbers, for 0.304 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.801 Mbytes. P Main chain + nonlop.f + opernl.f 0.831 Mbytes. P XC chain 0.750 Mbytes. P mkrho chain 0.723 Mbytes. P fourdp chain 0.723 Mbytes. - parallel k-point chain 0.701 Mbytes. P newvtr chain 0.716 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 4 : space group Pm -3 (#200); Bravais cP (primitive cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 1 mpw = 29 nfft = 1000 nkpt = 1 ================================================================================ P This job should need less than 0.831 Mbytes of memory. P Max. in main chain + nonlop.f + opernl.f P 6 blocks of mpw integer numbers, for 0.001 Mbytes. P 39 blocks of mpw real(dp) numbers, for 0.009 Mbytes. P 2 blocks of nfft integer numbers, for 0.008 Mbytes. P 34 blocks of nfft real(dp) numbers, for 0.259 Mbytes. P Additional integer numbers, for 0.001 Mbytes. P Additional real(dp) numbers, for 0.304 Mbytes. P With residue estimated to be 0.249 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 0.801 Mbytes. P Main chain + nonlop.f + opernl.f 0.831 Mbytes. P XC chain 0.750 Mbytes. P mkrho chain 0.723 Mbytes. P fourdp chain 0.723 Mbytes. - parallel k-point chain 0.701 Mbytes. P newvtr chain 0.716 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 1.00000000E+00 Hartree enunit 2 - fftalg 312 intxc 1 istwfk 2 jdtset 1 2 3 4 kptopt 0 P mkmem 1 natom 4 nband 8 ndtset 4 ngfft 10 10 10 nkpt 1 nline 1 nstep 1 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 prtvol 10 spgroup1 201 spgroup2 201 spgroup3 201 spgroup4 200 symrel1 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 1 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 1 0 0 0 1 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 1 0 0 0 -1 1 0 0 -1 0 0 0 1 0 0 0 1 0 -1 0 0 0 1 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 symrel2 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 1 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 1 0 0 0 1 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 1 0 0 0 -1 1 0 0 -1 0 0 0 1 0 0 0 1 0 -1 0 0 0 1 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 symrel3 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 symrel4 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 0 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolwfr 1.00000000E-13 typat 1 1 1 1 xangst1 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 xangst2 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 xangst3 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 xangst4 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 xcart1 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 xcart2 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 xcart3 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 xcart4 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 xred1 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred2 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred3 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xred4 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 4, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosGTH_pwteter/14si.pspgth - Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996 - 14.00000 4.00000 960531 znucl, zion, pspdat 2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4400000 cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808 rrp= 0.4853587; h1p= 2.6562230 - 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= -4.40972757 --- l ekb(1:nproj) --> 0 0.868920 0.186986 1 0.169080 pspatm: atomic psp has been read and splines computed -2.82222564E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -14.493932183896 -1.449E+01 8.065E-03 8.620E-01 prteigrs : about to open file t95o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17319 Average Vxc (hartree)= -0.28138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20845 -0.09554 -0.09534 -0.09509 0.04770 0.04775 0.04877 0.17319 Fermi (or HOMO) energy (eV) = 4.71272 Average Vxc (eV)= -7.65673 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67213 -2.59980 -2.59438 -2.58741 1.29793 1.29938 1.32713 4.71272 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04466371E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.04466371E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.04466371E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 8.065E-03 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -1.449E+01, res2: 8.620E-01, residm: 8.065E-03, diffor: null, } etotal : -1.44939322E+01 entropy : 0.00000000E+00 fermie : 1.73189238E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.04466371E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.04466371E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.04466371E-03, ] pressure_GPa: -3.0735E+01 xred : - [ 7.5000E-01, 7.5000E-01, 7.5000E-01, Si] - [ 2.5000E-01, 2.5000E-01, 7.5000E-01, Si] - [ 2.5000E-01, 7.5000E-01, 2.5000E-01, Si] - [ 7.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.05795782 2 2.00000 1.05795782 3 2.00000 1.05795782 4 2.00000 1.05795782 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.183E-04; max= 80.652E-04 0.0000 0.0000 0.0000 1 8.06517E-03 kpt; spin; max resid(k); each band: 1.37E-03 3.40E-03 4.59E-03 8.07E-03 1.44E-04 5.62E-04 4.24E-03 6.57E-03 reduced coordinates (array xred) for 4 atoms 0.750000000000 0.750000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 4.07325292593909 4.07325292593909 4.07325292593909 2 1.35775097531303 1.35775097531303 4.07325292593909 3 1.35775097531303 4.07325292593909 1.35775097531303 4 4.07325292593909 1.35775097531303 1.35775097531303 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t95o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17319 Average Vxc (hartree)= -0.28138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20845 -0.09554 -0.09534 -0.09509 0.04770 0.04775 0.04877 0.17319 Fermi (or HOMO) energy (eV) = 4.71272 Average Vxc (eV)= -7.65673 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67213 -2.59980 -2.59438 -2.58741 1.29793 1.29938 1.32713 4.71272 Total charge density [el/Bohr^3] ) Maximum= 3.7812E-02 at reduced coord. 0.7000 0.8000 0.8000 )Next maximum= 3.7812E-02 at reduced coord. 0.8000 0.7000 0.8000 ) Minimum= 4.1481E-03 at reduced coord. 0.2000 0.2000 0.2000 )Next minimum= 4.1481E-03 at reduced coord. 0.8000 0.8000 0.2000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.53566156337726E+00 hartree : 3.21712409303533E-01 xc : -3.70561340435456E+00 Ewald energy : -1.42954315379687E+01 psp_core : -2.61068685512035E-01 local_psp : -4.85323356404774E+00 non_local_psp : 4.76404103530585E+00 total_energy : -1.44939321838964E+01 total_energy_eV : -3.94399952296813E+02 band_energy : -3.54010408294766E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 3 -0.000000000000 0.000000000000 -0.000000000000 4 0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 3 0.000000000000 0.000000000000 -0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 3 -0.000000000000 -0.000000000000 0.000000000000 4 -0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 3 0.000000000000 -0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04466371E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.04466371E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.04466371E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0735E+01 GPa] - sigma(1 1)= 3.07350623E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.07350623E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.07350623E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 4, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -14.493932183896 -1.449E+01 8.065E-03 8.620E-01 prteigrs : about to open file t95o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.17319 Average Vxc (hartree)= -0.28138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20845 -0.09554 -0.09534 -0.09509 0.04770 0.04775 0.04877 0.17319 Fermi (or HOMO) energy (eV) = 4.71272 Average Vxc (eV)= -7.65673 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67213 -2.59980 -2.59438 -2.58741 1.29793 1.29938 1.32713 4.71272 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04466371E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.04466371E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.04466371E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 8.065E-03 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -1.449E+01, res2: 8.620E-01, residm: 8.065E-03, diffor: null, } etotal : -1.44939322E+01 entropy : 0.00000000E+00 fermie : 1.73189238E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.04466371E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.04466371E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.04466371E-03, ] pressure_GPa: -3.0735E+01 xred : - [ 7.5000E-01, 7.5000E-01, 7.5000E-01, Si] - [ 2.5000E-01, 2.5000E-01, 7.5000E-01, Si] - [ 2.5000E-01, 7.5000E-01, 2.5000E-01, Si] - [ 7.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.05795782 2 2.00000 1.05795782 3 2.00000 1.05795782 4 2.00000 1.05795782 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.183E-04; max= 80.652E-04 0.0000 0.0000 0.0000 1 8.06517E-03 kpt; spin; max resid(k); each band: 1.37E-03 3.40E-03 4.59E-03 8.07E-03 1.44E-04 5.62E-04 4.24E-03 6.57E-03 reduced coordinates (array xred) for 4 atoms 0.750000000000 0.750000000000 0.750000000000 0.250000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.750000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 4.07325292593909 4.07325292593909 4.07325292593909 2 1.35775097531303 1.35775097531303 4.07325292593909 3 1.35775097531303 4.07325292593909 1.35775097531303 4 4.07325292593909 1.35775097531303 1.35775097531303 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t95o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.17319 Average Vxc (hartree)= -0.28138 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20845 -0.09554 -0.09534 -0.09509 0.04770 0.04775 0.04877 0.17319 Fermi (or HOMO) energy (eV) = 4.71272 Average Vxc (eV)= -7.65673 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67213 -2.59980 -2.59438 -2.58741 1.29793 1.29938 1.32713 4.71272 Total charge density [el/Bohr^3] ) Maximum= 3.7812E-02 at reduced coord. 0.7000 0.8000 0.8000 )Next maximum= 3.7812E-02 at reduced coord. 0.8000 0.7000 0.8000 ) Minimum= 4.1481E-03 at reduced coord. 0.2000 0.2000 0.2000 )Next minimum= 4.1481E-03 at reduced coord. 0.8000 0.8000 0.2000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.53566156337726E+00 hartree : 3.21712409303533E-01 xc : -3.70561340435456E+00 Ewald energy : -1.42954315379687E+01 psp_core : -2.61068685512035E-01 local_psp : -4.85323356404775E+00 non_local_psp : 4.76404103530585E+00 total_energy : -1.44939321838964E+01 total_energy_eV : -3.94399952296813E+02 band_energy : -3.54010408294765E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 3 -0.000000000000 0.000000000000 -0.000000000000 4 0.000000000000 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 3 -0.000000000000 -0.000000000000 0.000000000000 4 -0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.04466371E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.04466371E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.04466371E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0735E+01 GPa] - sigma(1 1)= 3.07350623E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.07350623E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.07350623E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 4, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -14.500955373101 -1.450E+01 7.058E-03 8.632E-01 prteigrs : about to open file t95o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.17097 Average Vxc (hartree)= -0.28106 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20851 -0.09548 -0.09539 -0.09532 0.04767 0.04772 0.04848 0.17097 Fermi (or HOMO) energy (eV) = 4.65244 Average Vxc (eV)= -7.64805 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67378 -2.59821 -2.59579 -2.59389 1.29730 1.29855 1.31909 4.65244 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02899158E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02899158E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02899158E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 7.058E-03 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -1.450E+01, res2: 8.632E-01, residm: 7.058E-03, diffor: null, } etotal : -1.45009554E+01 entropy : 0.00000000E+00 fermie : 1.70974210E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.02899158E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.02899158E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.02899158E-03, ] pressure_GPa: -3.0274E+01 xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Si] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.92986036 2 2.00000 0.92986036 3 2.00000 0.92986036 4 2.00000 0.92986036 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.184E-04; max= 70.583E-04 0.0000 0.0000 0.0000 1 7.05826E-03 kpt; spin; max resid(k); each band: 1.22E-03 3.91E-03 4.96E-03 4.27E-03 8.29E-05 5.68E-04 1.29E-03 7.06E-03 reduced coordinates (array xred) for 4 atoms 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 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 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 2.71550195062606 2.71550195062606 2.71550195062606 2 0.00000000000000 0.00000000000000 2.71550195062606 3 0.00000000000000 2.71550195062606 0.00000000000000 4 2.71550195062606 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t95o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.17097 Average Vxc (hartree)= -0.28106 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20851 -0.09548 -0.09539 -0.09532 0.04767 0.04772 0.04848 0.17097 Fermi (or HOMO) energy (eV) = 4.65244 Average Vxc (eV)= -7.64805 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67378 -2.59821 -2.59579 -2.59389 1.29730 1.29855 1.31909 4.65244 Total charge density [el/Bohr^3] ) Maximum= 4.2088E-02 at reduced coord. 0.5000 0.5000 0.5000 )Next maximum= 4.2088E-02 at reduced coord. 0.0000 0.0000 0.5000 ) Minimum= 2.5934E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 2.5934E-03 at reduced coord. 0.5000 0.5000 0.0000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 3.55658514625738E+00 hartree : 3.35038080874612E-01 xc : -3.71224436609201E+00 Ewald energy : -1.42954315379687E+01 psp_core : -2.61068685512035E-01 local_psp : -4.90724562318669E+00 non_local_psp : 4.78341161252629E+00 total_energy : -1.45009553731012E+01 total_energy_eV : -3.94591062994185E+02 band_energy : -3.59723489043689E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 3 0.000000000000 -0.000000000000 0.000000000000 4 -0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 -0.000000000000 4 -0.000000000000 -0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 3 -0.000000000000 0.000000000000 -0.000000000000 4 -0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 3 0.000000000000 -0.000000000000 0.000000000000 4 0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02899158E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02899158E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02899158E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0274E+01 GPa] - sigma(1 1)= 3.02739724E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.02739724E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.02739724E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 4, nkpt: 1, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 29, } cutoff_energies: {ecut: 1.0, pawecutdg: -1.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... 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)= 10.2631100 0.0000000 0.0000000 G(1)= 0.0974364 0.0000000 0.0000000 R(2)= 0.0000000 10.2631100 0.0000000 G(2)= 0.0000000 0.0974364 0.0000000 R(3)= 0.0000000 0.0000000 10.2631100 G(3)= 0.0000000 0.0000000 0.0974364 Unit cell volume ucvol= 1.0810280E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10 ecut(hartree)= 1.000 => boxcut(ratio)= 2.16449 -------------------------------------------------------------------------------- P newkpt: treating 8 bands with npw= 29 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 57.000 57.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-13, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -14.503159898693 -1.450E+01 7.058E-03 8.308E-01 prteigrs : about to open file t95o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.17097 Average Vxc (hartree)= -0.28111 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20851 -0.09548 -0.09539 -0.09532 0.04767 0.04772 0.04848 0.17097 Fermi (or HOMO) energy (eV) = 4.65244 Average Vxc (eV)= -7.64927 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67378 -2.59821 -2.59579 -2.59389 1.29730 1.29855 1.31909 4.65244 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02969436E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02969436E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02969436E-03 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 7.058E-03 exceeds tolwfr= 1.000E-13 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 10.2631100, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.2631100, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.2631100, ] lattice_lengths: [ 10.26311, 10.26311, 10.26311, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0810280E+03 convergence: {deltae: -1.450E+01, res2: 8.308E-01, residm: 7.058E-03, diffor: null, } etotal : -1.45031599E+01 entropy : 0.00000000E+00 fermie : 1.70974210E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.02969436E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.02969436E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.02969436E-03, ] pressure_GPa: -3.0295E+01 xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Si] - [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si] - [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Si] - [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.91445915 2 2.00000 0.93499410 3 2.00000 0.93499410 4 2.00000 0.93499410 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 29.184E-04; max= 70.583E-04 0.0000 0.0000 0.0000 1 7.05826E-03 kpt; spin; max resid(k); each band: 1.22E-03 3.91E-03 4.96E-03 4.27E-03 8.29E-05 5.68E-04 1.29E-03 7.06E-03 reduced coordinates (array xred) for 4 atoms 0.500000000000 0.500000000000 0.500000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 0.000000000000 0.500000000000 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 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 2.71550195062606 2.71550195062606 2.71550195062606 2 0.00000000000000 0.00000000000000 2.71550195062606 3 0.00000000000000 2.71550195062606 0.00000000000000 4 2.71550195062606 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 3 -0.00000000000000 -0.00000000000000 -0.00000000000000 4 -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= 10.263110000000 10.263110000000 10.263110000000 bohr = 5.431003901252 5.431003901252 5.431003901252 angstroms prteigrs : about to open file t95o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.17097 Average Vxc (hartree)= -0.28111 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.20851 -0.09548 -0.09539 -0.09532 0.04767 0.04772 0.04848 0.17097 Fermi (or HOMO) energy (eV) = 4.65244 Average Vxc (eV)= -7.64927 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -5.67378 -2.59821 -2.59579 -2.59389 1.29730 1.29855 1.31909 4.65244 Total charge density [el/Bohr^3] ) Maximum= 4.2523E-02 at reduced coord. 0.5000 0.5000 0.5000 )Next maximum= 4.1944E-02 at reduced coord. 0.0000 0.0000 0.5000 ) Minimum= 1.9399E-03 at reduced coord. 0.5000 0.5000 0.0000 )Next minimum= 1.9399E-03 at reduced coord. 0.5000 0.0000 0.5000 Integrated= 1.6000E+01 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 3.55658514625738E+00 hartree : 3.31594429053658E-01 xc : -3.71100523986265E+00 Ewald energy : -1.42954315379687E+01 psp_core : -2.61068685512035E-01 local_psp : -4.90724562318674E+00 non_local_psp : 4.78341161252629E+00 total_energy : -1.45031598986928E+01 total_energy_eV : -3.94651051186288E+02 band_energy : -3.59723489043689E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 3 0.000000000000 -0.000000000000 0.000000000000 4 -0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 3 0.000000000000 0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 3 0.000000000000 -0.000000000000 0.000000000000 4 0.000000000000 0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 3 -0.000000000000 0.000000000000 -0.000000000000 4 -0.000000000000 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.02969436E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.02969436E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.02969436E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0295E+01 GPa] - sigma(1 1)= 3.02946489E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.02946489E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.02946489E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0263110000E+01 1.0263110000E+01 1.0263110000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 1.00000000E+00 Hartree enunit 2 etotal1 -1.4493932184E+01 etotal2 -1.4493932184E+01 etotal3 -1.4500955373E+01 etotal4 -1.4503159899E+01 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 intxc 1 istwfk 2 jdtset 1 2 3 4 kptopt 0 P mkmem 1 natom 4 nband 8 ndtset 4 ngfft 10 10 10 nkpt 1 nline 1 nstep 1 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 prtvol 10 spgroup1 201 spgroup2 201 spgroup3 201 spgroup4 200 strten1 1.0446637087E-03 1.0446637087E-03 1.0446637087E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.0446637087E-03 1.0446637087E-03 1.0446637087E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 1.0289915814E-03 1.0289915814E-03 1.0289915814E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 1.0296943618E-03 1.0296943618E-03 1.0296943618E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel1 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 1 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 1 0 0 0 1 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 1 0 0 0 -1 1 0 0 -1 0 0 0 1 0 0 0 1 0 -1 0 0 0 1 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 symrel2 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 0 1 0 0 0 -1 -1 0 0 1 0 0 0 -1 0 0 0 1 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 1 0 0 0 1 -1 0 0 0 0 1 -1 0 0 0 -1 0 0 1 0 0 0 -1 1 0 0 -1 0 0 0 1 0 0 0 1 0 -1 0 0 0 1 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 symrel3 1 0 0 0 1 0 0 0 1 0 1 0 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0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000 tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolwfr 1.00000000E-13 typat 1 1 1 1 xangst1 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 xangst2 4.0732529259E+00 4.0732529259E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 4.0732529259E+00 1.3577509753E+00 1.3577509753E+00 xangst3 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 xangst4 2.7155019506E+00 2.7155019506E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 2.7155019506E+00 0.0000000000E+00 0.0000000000E+00 xcart1 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 xcart2 7.6973325000E+00 7.6973325000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 7.6973325000E+00 2.5657775000E+00 2.5657775000E+00 xcart3 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 xcart4 5.1315550000E+00 5.1315550000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 5.1315550000E+00 0.0000000000E+00 0.0000000000E+00 xred1 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred2 7.5000000000E-01 7.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 7.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred3 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xred4 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 znucl 14.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - 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] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth 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/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth 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/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - 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 - 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/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 1.7 wall= 1.8 ================================================================================ Calculation completed. .Delivered 8 WARNINGs and 14 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.7 wall= 1.8