.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 12h07 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t30/t30.abi - output file -> t30.abo - root for input files -> t30i - root for output files -> t30o DATASET 11 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.842 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.363 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 12 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.842 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.363 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 13 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.842 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.363 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 14 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.842 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.363 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 15 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.842 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.363 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 16 : space group P4 m m (# 99); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 16. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.842 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.363 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 21 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.841 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.362 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 22 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.841 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.362 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 23 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 23. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.841 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.362 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 24 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 24. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.841 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.362 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 25 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 25. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.841 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.362 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 26 : space group Pm (# 6); Bravais mP (primitive monocl.) ================================================================================ Values of the parameters that define the memory need for DATASET 26. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 2 occopt = 1 xclevel = 1 - mband = 2 mffmem = 1 mkmem = 1 mpw = 736 nfft = 27000 nkpt = 1 ================================================================================ P This job should need less than 8.800 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.017 Mbytes. P 23 blocks of mpw real(dp) numbers, for 0.129 Mbytes. P 2 blocks of nfft integer numbers, for 0.206 Mbytes. P 38 blocks of nfft real(dp) numbers, for 7.828 Mbytes. P Additional real(dp) numbers, for 0.383 Mbytes. P With residue estimated to be 0.237 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 8.800 Mbytes. P Main chain + nonlop.f + opernl.f 8.011 Mbytes. P XC chain 6.568 Mbytes. P mkrho chain 6.841 Mbytes. P fourdp chain 6.830 Mbytes. - parallel k-point chain 6.362 Mbytes. P newvtr chain 6.774 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.208 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 6.94100000E+00 1.00794000E+00 chempot21 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot22 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot23 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot24 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot25 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot26 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chksymtnons 0 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree - fftalg 312 istwfk 9 jdtset 11 12 13 14 15 16 21 22 23 24 25 26 kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+01 P mkmem 1 natom 2 nband 2 ndtset 12 ngfft 30 30 30 nkpt 1 nstep 10 nsym11 8 nsym12 8 nsym13 8 nsym14 8 nsym15 8 nsym16 8 nsym21 2 nsym22 2 nsym23 2 nsym24 2 nsym25 2 nsym26 2 ntime 5 ntypat 2 nzchempot11 0 nzchempot12 0 nzchempot13 0 nzchempot14 0 nzchempot15 0 nzchempot16 0 nzchempot21 2 nzchempot22 2 nzchempot23 2 nzchempot24 2 nzchempot25 2 nzchempot26 2 occ 2.000000 0.000000 optforces 1 prtvol 10 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup11 99 spgroup12 99 spgroup13 99 spgroup14 99 spgroup15 99 spgroup16 99 spgroup21 6 spgroup22 6 spgroup23 6 spgroup24 6 spgroup25 6 spgroup26 6 symafm11 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 symafm13 1 1 1 1 1 1 1 1 symafm14 1 1 1 1 1 1 1 1 symafm15 1 1 1 1 1 1 1 1 symafm16 1 1 1 1 1 1 1 1 symafm21 1 1 symafm22 1 1 symafm23 1 1 symafm24 1 1 symafm25 1 1 symafm26 1 1 symrel11 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel12 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel13 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel14 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel15 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel16 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel23 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel24 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel25 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel26 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tnons11 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 tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000 0.2000000 0.0000000 -0.1000000 0.1000000 0.0000000 -0.1000000 0.1000000 0.0000000 0.1000000 0.1000000 0.0000000 0.1000000 0.1000000 tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 -0.2000000 0.2000000 0.0000000 -0.2000000 0.2000000 0.0000000 0.2000000 0.2000000 0.0000000 0.2000000 0.2000000 tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000 -0.3000000 0.3000000 0.0000000 -0.3000000 0.3000000 0.0000000 0.3000000 0.3000000 0.0000000 0.3000000 0.3000000 tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.2000000 0.0000000 0.0000000 -0.2000000 0.0000000 -0.4000000 0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000 0.4000000 0.4000000 0.0000000 0.4000000 0.4000000 tnons16 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 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons26 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tolrff 1.00000000E-02 typat 1 2 xangst11 -7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 xangst12 -7.9376581289E-01 0.0000000000E+00 5.2917720859E-01 7.9376581289E-01 0.0000000000E+00 5.2917720859E-01 xangst13 -7.9376581289E-01 0.0000000000E+00 1.0583544172E+00 7.9376581289E-01 0.0000000000E+00 1.0583544172E+00 xangst14 -7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 xangst15 -7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 xangst16 -7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 xangst21 -7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 xangst22 -7.9376581289E-01 0.0000000000E+00 5.2917720859E-01 7.9376581289E-01 0.0000000000E+00 5.2917720859E-01 xangst23 -7.9376581289E-01 0.0000000000E+00 1.0583544172E+00 7.9376581289E-01 0.0000000000E+00 1.0583544172E+00 xangst24 -7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 xangst25 -7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 xangst26 -7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 xcart11 -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart12 -1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 xcart13 -1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 xcart14 -1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 xcart15 -1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 xcart16 -1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 xcart21 -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart22 -1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 xcart23 -1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 xcart24 -1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 xcart25 -1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 xcart26 -1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 xred11 -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 xred12 -1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 xred13 -1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 xred14 -1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 xred15 -1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 xred16 -1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 xred21 -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 xred22 -1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 xred23 -1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 xred24 -1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 xred25 -1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 xred26 -1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 znucl 3.00000 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 14. chkinp: Checking input parameters for consistency, jdtset= 15. chkinp: Checking input parameters for consistency, jdtset= 16. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 23. chkinp: Checking input parameters for consistency, jdtset= 24. chkinp: Checking input parameters for consistency, jdtset= 25. chkinp: Checking input parameters for consistency, jdtset= 26. ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/3li.1.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/3li.1.hgh - Hartwigsen-Goedecker-Hutter psp for Li, from PRB58, 3641 (1998) - 3.00000 1.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.7875530 cc1 = -1.8926120; cc2 = 0.2860600; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.6663750; h11s= 1.8588110; h22s= 0.0000000; h33s= 0.0000000 rrp = 1.0793060; h11p= -0.0058950; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0000190; k22p= 0.0000000; k33p= 0.0000000 - 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= -4.06105052 --- l ekb(1:nproj) --> 0 1.949828 1 -0.061213 pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/1h.1.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/1h.1.hgh - Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998) - 1.00000 1.00000 10605 znucl, zion, pspdat 3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1 = -4.1802370; cc2 = 0.7250750; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000 - 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= -0.00129784 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -8.12469672E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74243410691218 -7.424E-01 3.581E-05 2.584E+01 1.095E-02 1.095E-02 cartesian forces (ha/bohr); non-corrected avg= -5.09E-03 0.00E+00 0.00E+00 1 1.09534667339E-02 0.00000000000E+00 0.00000000000E+00 2 -1.09534667339E-02 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.23135 Average Vxc (hartree)= -0.07467 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23135 -0.00889 ETOT 2 -0.76069785976772 -1.826E-02 1.791E-07 4.870E+00 7.185E-03 3.769E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.76863577833E-03 0.00000000000E+00 0.00000000000E+00 2 -3.76863577833E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.11900 Average Vxc (hartree)= -0.08188 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11900 0.04609 ETOT 3 -0.76222853493582 -1.531E-03 2.035E-06 9.174E-01 4.919E-03 1.151E-03 cartesian forces (ha/bohr); non-corrected avg= -2.69E-04 0.00E+00 0.00E+00 1 -1.15076748157E-03 0.00000000000E+00 0.00000000000E+00 2 1.15076748157E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.11250 Average Vxc (hartree)= -0.08463 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11250 0.03811 ETOT 4 -0.76224154501000 -1.301E-05 3.003E-07 4.547E-03 2.344E-04 1.385E-03 cartesian forces (ha/bohr); non-corrected avg= -7.03E-05 0.00E+00 0.00E+00 1 -1.38519409467E-03 0.00000000000E+00 0.00000000000E+00 2 1.38519409467E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12101 Average Vxc (hartree)= -0.08450 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12101 0.03420 ETOT 5 -0.76224340914709 -1.864E-06 2.396E-08 8.370E-04 6.012E-06 1.391E-03 cartesian forces (ha/bohr); non-corrected avg= 4.77E-06 0.00E+00 0.00E+00 1 -1.39120583560E-03 0.00000000000E+00 0.00000000000E+00 2 1.39120583560E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12022 Average Vxc (hartree)= -0.08461 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12022 0.03425 ETOT 6 -0.76224353596579 -1.268E-07 7.277E-10 2.145E-05 1.278E-04 1.263E-03 cartesian forces (ha/bohr); non-corrected avg= -9.03E-06 0.00E+00 0.00E+00 1 -1.26342621722E-03 0.00000000000E+00 0.00000000000E+00 2 1.26342621722E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12056 Average Vxc (hartree)= -0.08458 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12056 0.03408 ETOT 7 -0.76224354295170 -6.986E-09 6.974E-11 3.949E-06 4.656E-05 1.310E-03 cartesian forces (ha/bohr); non-corrected avg= -5.76E-06 0.00E+00 0.00E+00 1 -1.30998938008E-03 0.00000000000E+00 0.00000000000E+00 2 1.30998938008E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 8 -0.76224354304079 -8.909E-11 9.245E-12 2.283E-07 3.376E-06 1.313E-03 cartesian forces (ha/bohr); non-corrected avg= -5.78E-06 0.00E+00 0.00E+00 1 -1.31336503375E-03 0.00000000000E+00 0.00000000000E+00 2 1.31336503375E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 ETOT 9 -0.76224354305954 -1.875E-11 1.249E-12 2.818E-10 2.453E-06 1.311E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.31091242095E-03 0.00000000000E+00 0.00000000000E+00 2 1.31091242095E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.453E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600454E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317703E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25317703E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.875E-11, res2: 2.818E-10, residm: 1.249E-12, diffor: 2.453E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20497114E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600454E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25317703E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25317703E-05, ] pressure_GPa: -2.2062E-01 xred : - [ -1.5000E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5000E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.31091242E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31091242E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31091242E-03, max: 1.31091242E-03, mean: 1.31091242E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402081 2 2.00000 1.17823892 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 80.303E-14; max= 12.487E-13 0.5000 0.5000 0.5000 1 1.24872E-12 kpt; spin; max resid(k); each band: 3.57E-13 1.25E-12 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.000000000000 0.150000000000 0.000000000000 0.000000000000 rms dE/dt= 7.5686E-03; max dE/dt= 1.3169E-02; dE/dt below (all hartree) 1 0.013168852084 0.000000000000 0.000000000000 2 -0.013049396335 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 0.00000000000000 2 0.79376581288500 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00131091242095 -0.00000000000000 -0.00000000000000 2 0.00131091242095 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.5685564E-04 1.3109124E-03 -5.973E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06740982134953 -0.00000000000000 -0.00000000000000 2 0.06740982134953 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8919079E-02 6.7409821E-02 -3.071E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.0000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.5000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 6.57701152499682E-01 hartree : 4.53641520798918E-01 xc : -5.04501423762735E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498964579476E+00 non_local_psp : 2.67245566542047E-02 total_energy : -7.62243543059543E-01 total_energy_eV : -2.07417016449997E+01 band_energy : -2.40994227103791E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 0.000000000000 0.000000000000 2 -0.950446060896 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 1.327844478920 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265122160646 -0.000000000000 -0.000000000000 2 0.937396412118 -0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000472915 0.000000000000 0.000000000000 2 0.000000252444 0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600454E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317703E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25317703E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2062E-01 GPa] - sigma(1 1)= 1.98768483E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62907459E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.62907459E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74228105147891 -7.423E-01 7.484E-05 2.572E+01 1.113E-02 1.113E-02 cartesian forces (ha/bohr); non-corrected avg= -5.14E-03 0.00E+00 0.00E+00 1 1.11274712340E-02 0.00000000000E+00 0.00000000000E+00 2 -1.11274712340E-02 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.23134 Average Vxc (hartree)= -0.07478 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23134 -0.00711 ETOT 2 -0.76070761919017 -1.843E-02 2.409E-05 4.964E+00 7.377E-03 3.750E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.75038321138E-03 0.00000000000E+00 0.00000000000E+00 2 -3.75038321138E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.11896 Average Vxc (hartree)= -0.08189 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11896 0.04606 ETOT 3 -0.76222828170812 -1.521E-03 2.096E-06 9.388E-01 4.836E-03 1.086E-03 cartesian forces (ha/bohr); non-corrected avg= -2.94E-04 0.00E+00 0.00E+00 1 -1.08559069440E-03 0.00000000000E+00 0.00000000000E+00 2 1.08559069440E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.11263 Average Vxc (hartree)= -0.08462 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11263 0.03813 ETOT 4 -0.76224197984747 -1.370E-05 3.815E-07 6.396E-03 3.096E-04 1.395E-03 cartesian forces (ha/bohr); non-corrected avg= -7.62E-05 0.00E+00 0.00E+00 1 -1.39514804834E-03 0.00000000000E+00 0.00000000000E+00 2 1.39514804834E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12073 Average Vxc (hartree)= -0.08451 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12073 0.03428 ETOT 5 -0.76224349376488 -1.514E-06 1.245E-07 7.832E-04 2.638E-06 1.393E-03 cartesian forces (ha/bohr); non-corrected avg= 4.72E-07 0.00E+00 0.00E+00 1 -1.39250994048E-03 0.00000000000E+00 0.00000000000E+00 2 1.39250994048E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12033 Average Vxc (hartree)= -0.08460 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12033 0.03424 ETOT 6 -0.76224353840821 -4.464E-08 1.891E-10 1.636E-05 1.243E-04 1.268E-03 cartesian forces (ha/bohr); non-corrected avg= -6.29E-06 0.00E+00 0.00E+00 1 -1.26822315446E-03 0.00000000000E+00 0.00000000000E+00 2 1.26822315446E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12054 Average Vxc (hartree)= -0.08458 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12054 0.03409 ETOT 7 -0.76224354280403 -4.396E-09 1.111E-10 4.118E-06 4.017E-05 1.308E-03 cartesian forces (ha/bohr); non-corrected avg= -5.66E-06 0.00E+00 0.00E+00 1 -1.30839474596E-03 0.00000000000E+00 0.00000000000E+00 2 1.30839474596E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 8 -0.76224354304105 -2.370E-10 9.257E-12 2.537E-07 4.962E-06 1.313E-03 cartesian forces (ha/bohr); non-corrected avg= -5.89E-06 0.00E+00 0.00E+00 1 -1.31335694095E-03 0.00000000000E+00 0.00000000000E+00 2 1.31335694095E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 ETOT 9 -0.76224354305941 -1.837E-11 6.347E-13 7.094E-10 2.536E-06 1.311E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.31082082335E-03 0.00000000000E+00 0.00000000000E+00 2 1.31082082335E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.536E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600054E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25315551E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25315551E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.837E-11, res2: 7.094E-10, residm: 6.347E-13, diffor: 2.536E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20496668E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600054E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25315551E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25315551E-05, ] pressure_GPa: -2.2063E-01 xred : - [ -1.5000E-01, 0.0000E+00, 1.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 1.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31082082E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31082082E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31082082E-03, max: 1.31082082E-03, mean: 1.31082082E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402093 2 2.00000 1.17823828 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 48.709E-14; max= 63.467E-14 0.5000 0.5000 0.5000 1 6.34674E-13 kpt; spin; max resid(k); each band: 3.40E-13 6.35E-13 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.100000000000 0.150000000000 0.000000000000 0.100000000000 rms dE/dt= 7.5681E-03; max dE/dt= 1.3168E-02; dE/dt below (all hartree) 1 0.013167886393 0.000000000000 0.000000000000 2 -0.013048530074 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 0.52917720859000 2 0.79376581288500 0.00000000000000 0.52917720859000 cartesian forces (hartree/bohr) at end: 1 -0.00131082082335 -0.00000000000000 -0.00000000000000 2 0.00131082082335 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.5680276E-04 1.3108208E-03 -5.968E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06740511121173 -0.00000000000000 -0.00000000000000 2 0.06740511121173 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8916359E-02 6.7405111E-02 -3.069E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.1000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.1000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.5000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 6.57700683675955E-01 hartree : 4.53641137008569E-01 xc : -5.04501233392895E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498902197315E+00 non_local_psp : 2.67245950769532E-02 total_energy : -7.62243543059412E-01 total_energy_eV : -2.07417016449961E+01 band_energy : -2.40993335238845E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 0.000000000000 2 -0.950446060896 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 1.327845695952 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265122472689 0.000000000000 -0.000000000000 2 0.937397604865 -0.000000000000 -0.000000000000 residual contribution to red. grads 1 -0.000001397766 -0.000000000000 0.000000000000 2 -0.000000074043 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600054E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25315551E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25315551E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2063E-01 GPa] - sigma(1 1)= 1.98768365E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62901125E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.62901125E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74208226844059 -7.421E-01 1.483E-04 2.536E+01 1.169E-02 1.169E-02 cartesian forces (ha/bohr); non-corrected avg= -5.39E-03 0.00E+00 0.00E+00 1 1.16850110328E-02 0.00000000000E+00 0.00000000000E+00 2 -1.16850110328E-02 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.23129 Average Vxc (hartree)= -0.07567 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23129 -0.00833 ETOT 2 -0.76071140298114 -1.863E-02 2.741E-07 5.359E+00 8.039E-03 3.646E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.64634725366E-03 0.00000000000E+00 0.00000000000E+00 2 -3.64634725366E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.11935 Average Vxc (hartree)= -0.08189 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11935 0.04554 ETOT 3 -0.76222174007601 -1.510E-03 1.768E-06 1.125E+00 4.479E-03 8.331E-04 cartesian forces (ha/bohr); non-corrected avg= -3.84E-04 0.00E+00 0.00E+00 1 -8.33087582289E-04 0.00000000000E+00 0.00000000000E+00 2 8.33087582289E-04 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.11315 Average Vxc (hartree)= -0.08446 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11315 0.03833 ETOT 4 -0.76224269178267 -2.095E-05 3.412E-07 1.648E-02 5.845E-04 1.418E-03 cartesian forces (ha/bohr); non-corrected avg= -8.52E-05 0.00E+00 0.00E+00 1 -1.41759354394E-03 0.00000000000E+00 0.00000000000E+00 2 1.41759354394E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12004 Average Vxc (hartree)= -0.08454 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12004 0.03453 ETOT 5 -0.76224351835309 -8.266E-07 6.256E-08 9.328E-04 2.847E-05 1.389E-03 cartesian forces (ha/bohr); non-corrected avg= -4.93E-06 0.00E+00 0.00E+00 1 -1.38911872123E-03 0.00000000000E+00 0.00000000000E+00 2 1.38911872123E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12044 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12044 0.03421 ETOT 6 -0.76224353985153 -2.150E-08 3.228E-10 1.669E-05 1.136E-04 1.276E-03 cartesian forces (ha/bohr); non-corrected avg= -6.09E-06 0.00E+00 0.00E+00 1 -1.27554843256E-03 0.00000000000E+00 0.00000000000E+00 2 1.27554843256E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12051 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12051 0.03411 ETOT 7 -0.76224354281410 -2.963E-09 1.837E-10 4.330E-06 2.732E-05 1.303E-03 cartesian forces (ha/bohr); non-corrected avg= -5.70E-06 0.00E+00 0.00E+00 1 -1.30286946832E-03 0.00000000000E+00 0.00000000000E+00 2 1.30286946832E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.76224354303837 -2.243E-10 1.387E-11 2.378E-07 1.062E-05 1.313E-03 cartesian forces (ha/bohr); non-corrected avg= -5.91E-06 0.00E+00 0.00E+00 1 -1.31349060066E-03 0.00000000000E+00 0.00000000000E+00 2 1.31349060066E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 ETOT 9 -0.76224354305953 -2.116E-11 3.701E-13 2.565E-10 2.663E-06 1.311E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.31082782708E-03 0.00000000000E+00 0.00000000000E+00 2 1.31082782708E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.663E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600403E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25316460E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25316460E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.116E-11, res2: 2.565E-10, residm: 3.701E-13, diffor: 2.663E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20496760E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600403E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25316460E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25316460E-05, ] pressure_GPa: -2.2063E-01 xred : - [ -1.5000E-01, 0.0000E+00, 2.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 2.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31082783E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31082783E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31082783E-03, max: 1.31082783E-03, mean: 1.31082783E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402091 2 2.00000 1.17823857 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.878E-14; max= 37.014E-14 0.5000 0.5000 0.5000 1 3.70142E-13 kpt; spin; max resid(k); each band: 2.87E-13 3.70E-13 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.200000000000 0.150000000000 0.000000000000 0.200000000000 rms dE/dt= 7.5681E-03; max dE/dt= 1.3168E-02; dE/dt below (all hartree) 1 0.013167958423 0.000000000000 0.000000000000 2 -0.013048598118 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 1.05835441718000 2 0.79376581288500 0.00000000000000 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 -0.00131082782708 -0.00000000000000 -0.00000000000000 2 0.00131082782708 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.5680680E-04 1.3108278E-03 -5.968E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06740547135845 -0.00000000000000 -0.00000000000000 2 0.06740547135845 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8916567E-02 6.7405471E-02 -3.069E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.2000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.2000 ) Minimum= 0.0000E+00 at reduced coord. 0.7000 0.1333 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.6667 0.3333 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 6.57700900439512E-01 hartree : 4.53641307095596E-01 xc : -5.04501317769404E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498929952873E+00 non_local_psp : 2.67245701583457E-02 total_energy : -7.62243543059530E-01 total_energy_eV : -2.07417016449993E+01 band_energy : -2.40993519474560E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 -0.000000000000 2 -0.950446060896 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 1.327845218292 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265122449043 0.000000000000 0.000000000000 2 0.937397500538 -0.000000000000 -0.000000000000 residual contribution to red. grads 1 -0.000000871721 -0.000000000000 -0.000000000000 2 -0.000000037760 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600403E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25316460E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25316460E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2063E-01 GPa] - sigma(1 1)= 1.98768468E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62903801E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.62903801E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 14 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 14, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 14, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74232806689502 -7.423E-01 3.606E-04 2.531E+01 1.181E-02 1.181E-02 cartesian forces (ha/bohr); non-corrected avg= -5.98E-03 0.00E+00 0.00E+00 1 1.18111262274E-02 0.00000000000E+00 0.00000000000E+00 2 -1.18111262274E-02 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.23127 Average Vxc (hartree)= -0.07618 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23127 -0.00936 ETOT 2 -0.76069570766421 -1.837E-02 1.167E-07 5.451E+00 8.227E-03 3.584E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.58441539667E-03 0.00000000000E+00 0.00000000000E+00 2 -3.58441539667E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.11982 Average Vxc (hartree)= -0.08188 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11982 0.04514 ETOT 3 -0.76221908491361 -1.523E-03 1.733E-06 1.175E+00 4.362E-03 7.776E-04 cartesian forces (ha/bohr); non-corrected avg= -4.03E-04 0.00E+00 0.00E+00 1 -7.77579989535E-04 0.00000000000E+00 0.00000000000E+00 2 7.77579989535E-04 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.11323 Average Vxc (hartree)= -0.08442 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11323 0.03841 ETOT 4 -0.76224273981327 -2.365E-05 3.483E-07 1.959E-02 6.306E-04 1.408E-03 cartesian forces (ha/bohr); non-corrected avg= -9.80E-05 0.00E+00 0.00E+00 1 -1.40814549600E-03 0.00000000000E+00 0.00000000000E+00 2 1.40814549600E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.11993 Average Vxc (hartree)= -0.08454 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11993 0.03459 ETOT 5 -0.76224351585922 -7.760E-07 2.721E-08 9.752E-04 1.197E-05 1.396E-03 cartesian forces (ha/bohr); non-corrected avg= -6.38E-06 0.00E+00 0.00E+00 1 -1.39617749990E-03 0.00000000000E+00 0.00000000000E+00 2 1.39617749990E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.12045 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12045 0.03421 ETOT 6 -0.76224353934079 -2.348E-08 9.004E-10 1.947E-05 1.181E-04 1.278E-03 cartesian forces (ha/bohr); non-corrected avg= -6.07E-06 0.00E+00 0.00E+00 1 -1.27807652681E-03 0.00000000000E+00 0.00000000000E+00 2 1.27807652681E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 7 -0.76224354271267 -3.372E-09 8.254E-10 4.957E-06 2.237E-05 1.300E-03 cartesian forces (ha/bohr); non-corrected avg= -5.81E-06 0.00E+00 0.00E+00 1 -1.30044859998E-03 0.00000000000E+00 0.00000000000E+00 2 1.30044859998E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.76224354304370 -3.310E-10 1.777E-11 3.108E-07 1.297E-05 1.313E-03 cartesian forces (ha/bohr); non-corrected avg= -5.88E-06 0.00E+00 0.00E+00 1 -1.31341936540E-03 0.00000000000E+00 0.00000000000E+00 2 1.31341936540E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 9 -0.76224354305956 -1.587E-11 1.523E-13 1.159E-09 2.648E-06 1.311E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.31077150636E-03 0.00000000000E+00 0.00000000000E+00 2 1.31077150636E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.648E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600426E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317924E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25317924E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 14, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.587E-11, res2: 1.159E-09, residm: 1.523E-13, diffor: 2.648E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20497061E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600426E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25317924E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25317924E-05, ] pressure_GPa: -2.2062E-01 xred : - [ -1.5000E-01, 0.0000E+00, 3.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 3.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31077151E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31077151E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31077151E-03, max: 1.31077151E-03, mean: 1.31077151E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402093 2 2.00000 1.17823898 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.383E-14; max= 15.226E-14 0.5000 0.5000 0.5000 1 1.52264E-13 kpt; spin; max resid(k); each band: 9.54E-14 1.52E-13 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.300000000000 0.150000000000 0.000000000000 0.300000000000 rms dE/dt= 7.5678E-03; max dE/dt= 1.3167E-02; dE/dt below (all hartree) 1 0.013167427404 0.000000000000 0.000000000000 2 -0.013048002723 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 1.58753162577000 2 0.79376581288500 0.00000000000000 1.58753162577000 cartesian forces (hartree/bohr) at end: 1 -0.00131077150636 -0.00000000000000 -0.00000000000000 2 0.00131077150636 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.5677428E-04 1.3107715E-03 -5.971E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06740257523085 -0.00000000000000 -0.00000000000000 2 0.06740257523085 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8914895E-02 6.7402575E-02 -3.071E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.3000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.3000 ) Minimum= 0.0000E+00 at reduced coord. 0.6667 0.2333 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.6667 0.4333 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 14, } comment : Components of total free energy in Hartree kinetic : 6.57701241784713E-01 hartree : 4.53641570145091E-01 xc : -5.04501448860529E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498975833119E+00 non_local_psp : 2.67245556572035E-02 total_energy : -7.62243543059564E-01 total_energy_eV : -2.07417016450002E+01 band_energy : -2.40994122597880E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 0.000000000000 2 -0.950446060896 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327845129330 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265122930825 -0.000000000000 0.000000000000 2 0.937398395840 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000831997 0.000000000000 -0.000000000000 2 -0.000000337668 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600426E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317924E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25317924E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2062E-01 GPa] - sigma(1 1)= 1.98768474E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62908108E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.62908108E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 15 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 15, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 15, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74148914882183 -7.415E-01 1.506E-04 2.562E+01 1.234E-02 1.234E-02 cartesian forces (ha/bohr); non-corrected avg= -6.05E-03 0.00E+00 0.00E+00 1 1.23437818303E-02 0.00000000000E+00 0.00000000000E+00 2 -1.23437818303E-02 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.23130 Average Vxc (hartree)= -0.07529 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23130 -0.00851 ETOT 2 -0.76075246169548 -1.926E-02 4.747E-07 5.321E+00 8.872E-03 3.472E-03 cartesian forces (ha/bohr); non-corrected avg= -1.98E-03 0.00E+00 0.00E+00 1 3.47212356204E-03 0.00000000000E+00 0.00000000000E+00 2 -3.47212356204E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.11873 Average Vxc (hartree)= -0.08193 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11873 0.04602 ETOT 3 -0.76222077505891 -1.468E-03 1.713E-06 1.129E+00 4.305E-03 8.334E-04 cartesian forces (ha/bohr); non-corrected avg= -3.96E-04 0.00E+00 0.00E+00 1 -8.33354797852E-04 0.00000000000E+00 0.00000000000E+00 2 8.33354797852E-04 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.11327 Average Vxc (hartree)= -0.08445 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11327 0.03834 ETOT 4 -0.76224304337125 -2.227E-05 3.503E-07 1.565E-02 6.024E-04 1.436E-03 cartesian forces (ha/bohr); non-corrected avg= -8.63E-05 0.00E+00 0.00E+00 1 -1.43580417987E-03 0.00000000000E+00 0.00000000000E+00 2 1.43580417987E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.11995 Average Vxc (hartree)= -0.08455 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11995 0.03454 ETOT 5 -0.76224351833467 -4.750E-07 5.392E-08 8.888E-04 4.538E-05 1.390E-03 cartesian forces (ha/bohr); non-corrected avg= -7.37E-06 0.00E+00 0.00E+00 1 -1.39042579908E-03 0.00000000000E+00 0.00000000000E+00 2 1.39042579908E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.12047 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12047 0.03420 ETOT 6 -0.76224353967421 -2.134E-08 3.056E-10 1.997E-05 1.096E-04 1.281E-03 cartesian forces (ha/bohr); non-corrected avg= -5.98E-06 0.00E+00 0.00E+00 1 -1.28085704167E-03 0.00000000000E+00 0.00000000000E+00 2 1.28085704167E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 7 -0.76224354279075 -3.117E-09 2.547E-10 4.387E-06 2.067E-05 1.302E-03 cartesian forces (ha/bohr); non-corrected avg= -5.85E-06 0.00E+00 0.00E+00 1 -1.30152385770E-03 0.00000000000E+00 0.00000000000E+00 2 1.30152385770E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.76224354304251 -2.518E-10 1.362E-11 2.726E-07 1.198E-05 1.314E-03 cartesian forces (ha/bohr); non-corrected avg= -5.86E-06 0.00E+00 0.00E+00 1 -1.31350045868E-03 0.00000000000E+00 0.00000000000E+00 2 1.31350045868E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 9 -0.76224354305956 -1.705E-11 1.812E-13 8.433E-10 2.726E-06 1.311E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.31077492904E-03 0.00000000000E+00 0.00000000000E+00 2 1.31077492904E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.726E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600370E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25318112E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25318112E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 15, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.705E-11, res2: 8.433E-10, residm: 1.812E-13, diffor: 2.726E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20497119E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600370E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25318112E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25318112E-05, ] pressure_GPa: -2.2062E-01 xred : - [ -1.5000E-01, 0.0000E+00, 4.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 4.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31077493E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31077493E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31077493E-03, max: 1.31077493E-03, mean: 1.31077493E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402092 2 2.00000 1.17823903 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 13.825E-14; max= 18.117E-14 0.5000 0.5000 0.5000 1 1.81171E-13 kpt; spin; max resid(k); each band: 9.53E-14 1.81E-13 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.400000000000 0.150000000000 0.000000000000 0.400000000000 rms dE/dt= 7.5678E-03; max dE/dt= 1.3167E-02; dE/dt below (all hartree) 1 0.013167479845 0.000000000000 0.000000000000 2 -0.013048018736 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 2.11670883436000 2 0.79376581288500 0.00000000000000 2.11670883436000 cartesian forces (hartree/bohr) at end: 1 -0.00131077492904 -0.00000000000000 -0.00000000000000 2 0.00131077492904 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.5677626E-04 1.3107749E-03 -5.973E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06740275123179 -0.00000000000000 -0.00000000000000 2 0.06740275123179 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8914997E-02 6.7402751E-02 -3.071E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.4000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.4000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.5000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 15, } comment : Components of total free energy in Hartree kinetic : 6.57701279109185E-01 hartree : 4.53641604013869E-01 xc : -5.04501465601100E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498981359044E+00 non_local_psp : 2.67245564637745E-02 total_energy : -7.62243543059561E-01 total_energy_eV : -2.07417016450001E+01 band_energy : -2.40994238879294E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 0.000000000000 -0.000000000000 2 -0.950446060896 -0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 1.327845085665 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265122952833 0.000000000000 0.000000000000 2 0.937398385358 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000000713884 -0.000000000000 -0.000000000000 2 -0.000000343198 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600370E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25318112E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25318112E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2062E-01 GPa] - sigma(1 1)= 1.98768458E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62908661E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.62908661E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 16 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 16, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 16, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74180364505871 -7.418E-01 8.417E-05 2.572E+01 1.179E-02 1.179E-02 cartesian forces (ha/bohr); non-corrected avg= -5.75E-03 0.00E+00 0.00E+00 1 1.17935628512E-02 0.00000000000E+00 0.00000000000E+00 2 -1.17935628512E-02 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.23133 Average Vxc (hartree)= -0.07496 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23133 -0.00603 ETOT 2 -0.76073738887965 -1.893E-02 4.366E-04 5.138E+00 8.198E-03 3.595E-03 cartesian forces (ha/bohr); non-corrected avg= -1.98E-03 0.00E+00 0.00E+00 1 3.59523422171E-03 0.00000000000E+00 0.00000000000E+00 2 -3.59523422171E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.11873 Average Vxc (hartree)= -0.08191 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11873 0.04622 ETOT 3 -0.76222551118055 -1.488E-03 1.883E-06 1.036E+00 4.542E-03 9.465E-04 cartesian forces (ha/bohr); non-corrected avg= -3.50E-04 0.00E+00 0.00E+00 1 -9.46499639875E-04 0.00000000000E+00 0.00000000000E+00 2 9.46499639875E-04 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.11300 Average Vxc (hartree)= -0.08452 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11300 0.03823 ETOT 4 -0.76224278827106 -1.728E-05 4.824E-07 9.621E-03 4.862E-04 1.433E-03 cartesian forces (ha/bohr); non-corrected avg= -7.31E-05 0.00E+00 0.00E+00 1 -1.43269194660E-03 0.00000000000E+00 0.00000000000E+00 2 1.43269194660E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12027 Average Vxc (hartree)= -0.08454 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12027 0.03442 ETOT 5 -0.76224351995568 -7.317E-07 2.186E-07 8.277E-04 4.867E-05 1.384E-03 cartesian forces (ha/bohr); non-corrected avg= -5.53E-06 0.00E+00 0.00E+00 1 -1.38402474010E-03 0.00000000000E+00 0.00000000000E+00 2 1.38402474010E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12042 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12042 0.03421 ETOT 6 -0.76224353987312 -1.992E-08 1.157E-09 1.723E-05 1.090E-04 1.275E-03 cartesian forces (ha/bohr); non-corrected avg= -6.23E-06 0.00E+00 0.00E+00 1 -1.27502959046E-03 0.00000000000E+00 0.00000000000E+00 2 1.27502959046E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12052 Average Vxc (hartree)= -0.08458 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12052 0.03410 ETOT 7 -0.76224354284236 -2.969E-09 2.343E-10 4.150E-06 2.900E-05 1.304E-03 cartesian forces (ha/bohr); non-corrected avg= -5.76E-06 0.00E+00 0.00E+00 1 -1.30402875170E-03 0.00000000000E+00 0.00000000000E+00 2 1.30402875170E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 8 -0.76224354303449 -1.921E-10 2.288E-11 2.207E-07 9.611E-06 1.314E-03 cartesian forces (ha/bohr); non-corrected avg= -5.89E-06 0.00E+00 0.00E+00 1 -1.31363938387E-03 0.00000000000E+00 0.00000000000E+00 2 1.31363938387E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 ETOT 9 -0.76224354305945 -2.495E-11 1.819E-12 4.319E-10 2.818E-06 1.311E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.31082125105E-03 0.00000000000E+00 0.00000000000E+00 2 1.31082125105E-03 0.00000000000E+00 0.00000000000E+00 prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 2.818E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600241E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25315793E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25315793E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 16, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.495E-11, res2: 4.319E-10, residm: 1.819E-12, diffor: 2.818E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20496660E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75600241E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.25315793E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.25315793E-05, ] pressure_GPa: -2.2063E-01 xred : - [ -1.5000E-01, 0.0000E+00, 5.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 5.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31082125E-03, -0.00000000E+00, -0.00000000E+00, ] - [ 1.31082125E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.31082125E-03, max: 1.31082125E-03, mean: 1.31082125E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402092 2 2.00000 1.17823837 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.133E-13; max= 18.193E-13 0.5000 0.5000 0.5000 1 1.81926E-12 kpt; spin; max resid(k); each band: 4.07E-13 1.82E-12 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.500000000000 0.150000000000 0.000000000000 0.500000000000 rms dE/dt= 7.5681E-03; max dE/dt= 1.3168E-02; dE/dt below (all hartree) 1 0.013167879203 0.000000000000 0.000000000000 2 -0.013048545818 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 2.64588604295000 2 0.79376581288500 0.00000000000000 2.64588604295000 cartesian forces (hartree/bohr) at end: 1 -0.00131082125105 -0.00000000000000 -0.00000000000000 2 0.00131082125105 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.5680300E-04 1.3108213E-03 -5.967E-06 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06740513320516 -0.00000000000000 -0.00000000000000 2 0.06740513320516 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.8916372E-02 6.7405133E-02 -3.068E-04 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.5000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.5000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 16, } comment : Components of total free energy in Hartree kinetic : 6.57700747514375E-01 hartree : 4.53641186863434E-01 xc : -5.04501258004695E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498909931191E+00 non_local_psp : 2.67245833342024E-02 total_energy : -7.62243543059446E-01 total_energy_eV : -2.07417016449970E+01 band_energy : -2.40993320144442E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 0.000000000000 2 -0.950446060896 0.000000000000 -0.000000000000 nonlocal contribution to red. grads 1 1.327845491331 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265122436401 0.000000000000 -0.000000000000 2 0.937397569780 0.000000000000 0.000000000000 residual contribution to red. grads 1 -0.000001236623 -0.000000000000 0.000000000000 2 -0.000000054702 -0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75600241E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25315793E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.25315793E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2063E-01 GPa] - sigma(1 1)= 1.98768420E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62901837E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -6.62901837E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74243410856169 -7.424E-01 3.581E-05 2.585E+01 1.095E-02 1.095E-02 cartesian forces (ha/bohr); non-corrected avg= -5.09E-03 0.00E+00 0.00E+00 1 1.09534731335E-02 0.00000000000E+00 -5.02271534660E-03 2 -1.09534731335E-02 0.00000000000E+00 -6.46181583593E-05 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.23135 Average Vxc (hartree)= -0.07465 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23135 -0.00889 ETOT 2 -0.76069785873859 -1.826E-02 1.797E-07 4.862E+00 7.185E-03 5.007E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.76863590103E-03 0.00000000000E+00 -5.00744779760E-03 2 -3.76863590103E-03 0.00000000000E+00 1.00427087256E-05 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.11900 Average Vxc (hartree)= -0.08188 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11900 0.04610 ETOT 3 -0.76222853562652 -1.531E-03 2.038E-06 9.158E-01 4.923E-03 5.001E-03 cartesian forces (ha/bohr); non-corrected avg= -2.67E-04 0.00E+00 0.00E+00 1 -1.15404813764E-03 0.00000000000E+00 -5.00127133355E-03 2 1.15404813764E-03 0.00000000000E+00 1.48039295358E-06 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.11249 Average Vxc (hartree)= -0.08463 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11249 0.03811 ETOT 4 -0.76224153320131 -1.300E-05 3.008E-07 4.515E-03 2.316E-04 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -6.97E-05 0.00E+00 0.00E+00 1 -1.38563931031E-03 0.00000000000E+00 -4.99979307453E-03 2 1.38563931031E-03 0.00000000000E+00 -1.35626687036E-07 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.12102 Average Vxc (hartree)= -0.08450 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12102 0.03420 ETOT 5 -0.76224341243684 -1.879E-06 2.305E-08 8.405E-04 5.279E-06 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= 4.44E-06 0.00E+00 0.00E+00 1 -1.39091831271E-03 0.00000000000E+00 -4.99985817159E-03 2 1.39091831271E-03 0.00000000000E+00 -1.30012686879E-07 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.12022 Average Vxc (hartree)= -0.08461 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12022 0.03426 ETOT 6 -0.76224353600714 -1.236E-07 7.219E-10 2.194E-05 1.273E-04 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -8.95E-06 0.00E+00 0.00E+00 1 -1.26357802775E-03 0.00000000000E+00 -5.00009586304E-03 2 1.26357802775E-03 0.00000000000E+00 1.05226561180E-07 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.12056 Average Vxc (hartree)= -0.08458 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12056 0.03408 ETOT 7 -0.76224354295010 -6.943E-09 7.084E-11 4.004E-06 4.622E-05 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -5.77E-06 0.00E+00 0.00E+00 1 -1.30979697097E-03 0.00000000000E+00 -5.00000325049E-03 2 1.30979697097E-03 0.00000000000E+00 1.84461900316E-09 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 8 -0.76224354303991 -8.981E-11 9.950E-12 2.264E-07 3.610E-06 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -5.78E-06 0.00E+00 0.00E+00 1 -1.31340699109E-03 0.00000000000E+00 -4.99999700757E-03 2 1.31340699109E-03 0.00000000000E+00 -3.00223414929E-09 prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 3.610E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75612020E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25307018E-05 sigma(3 1)= 1.19234679E-12 sigma(3 3)= -2.25307017E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -8.981E-11, res2: 2.264E-07, residm: 9.950E-12, diffor: 3.610E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20496741E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75612020E-05, 0.00000000E+00, 1.19234679E-12, ] - [ 0.00000000E+00, -2.25307018E-05, 0.00000000E+00, ] - [ 1.19234679E-12, 0.00000000E+00, -2.25307017E-05, ] pressure_GPa: -2.2066E-01 xred : - [ -1.5000E-01, 0.0000E+00, 0.0000E+00, Li] - [ 1.5000E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.31340699E-03, -0.00000000E+00, -4.99999701E-03, ] - [ 1.31340699E-03, -0.00000000E+00, -3.00223415E-09, ] force_length_stats: {min: 1.31340699E-03, max: 5.16962358E-03, mean: 3.24151529E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21401859 2 2.00000 1.17823650 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 84.106E-13; max= 99.500E-13 0.5000 0.5000 0.5000 1 9.94995E-12 kpt; spin; max resid(k); each band: 6.87E-12 9.95E-12 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.000000000000 0.150000000000 0.000000000000 0.000000000000 rms dE/dt= 2.1775E-02; max dE/dt= 5.0000E-02; dE/dt below (all hartree) 1 0.013191868984 0.000000000000 0.049999970076 2 -0.013076270838 0.000000000000 0.000000030022 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 0.00000000000000 2 0.79376581288500 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00131340699109 -0.00000000000000 -0.00249999700267 2 0.00131340699109 -0.00000000000000 0.00249999700267 frms,max,avg= 1.6304420E-03 2.4999970E-03 -5.780E-06 0.000E+00 -2.500E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06753809729299 -0.00000000000000 -0.12855500385145 2 0.06753809729299 -0.00000000000000 0.12855500385145 frms,max,avg= 8.3840689E-02 1.2855500E-01 -2.972E-04 0.000E+00 -1.286E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.0000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.0000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.5000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 6.57698819954444E-01 hartree : 4.53639621342253E-01 xc : -5.04500477129890E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498590753376E+00 non_local_psp : 2.67241037818919E-02 chem_potential : 0.00000000000000E+00 total_energy : -7.62243543039909E-01 total_energy_eV : -2.07417016444654E+01 band_energy : -2.40993482178248E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 0.000000000000 0.000000000000 2 -0.950446060896 -0.000000000000 -0.000000000000 chemical potential contribution to reduced grads 1 0.000000000000 0.000000000000 0.050000000000 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327828989871 0.000000000000 -0.000000005413 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265104108387 -0.000000000000 0.000000010829 2 0.937357093116 -0.000000000000 0.000000045488 residual contribution to red. grads 1 0.000020926603 0.000000000000 -0.000000035340 2 0.000012696942 0.000000000000 -0.000000015466 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75612020E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25307018E-05 sigma(3 1)= 1.19234679E-12 sigma(3 3)= -2.25307017E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2066E-01 GPa] - sigma(1 1)= 1.98771885E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62876020E-01 sigma(3 1)= 3.50800476E-08 - sigma(3 3)= -6.62876018E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 22, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.73728106254677 -7.373E-01 7.484E-05 2.578E+01 1.113E-02 1.113E-02 cartesian forces (ha/bohr); non-corrected avg= -5.14E-03 0.00E+00 0.00E+00 1 1.11274600933E-02 0.00000000000E+00 -4.91659622209E-03 2 -1.11274600933E-02 0.00000000000E+00 7.58585568857E-04 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.23134 Average Vxc (hartree)= -0.07472 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23134 -0.00711 ETOT 2 -0.75570752530567 -1.843E-02 2.317E-05 4.922E+00 7.377E-03 4.896E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.75059216492E-03 0.00000000000E+00 -4.89617372658E-03 2 -3.75059216492E-03 0.00000000000E+00 -1.00175551712E-04 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.11892 Average Vxc (hartree)= -0.08190 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11892 0.04610 ETOT 3 -0.75722837377357 -1.521E-03 2.087E-06 9.362E-01 4.850E-03 4.986E-03 cartesian forces (ha/bohr); non-corrected avg= -2.89E-04 0.00E+00 0.00E+00 1 -1.09947279983E-03 0.00000000000E+00 -4.98575510828E-03 2 1.09947279983E-03 0.00000000000E+00 -1.23071972579E-05 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.11261 Average Vxc (hartree)= -0.08462 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11261 0.03812 ETOT 4 -0.75724195318298 -1.358E-05 3.868E-07 5.457E-03 2.991E-04 5.001E-03 cartesian forces (ha/bohr); non-corrected avg= -7.26E-05 0.00E+00 0.00E+00 1 -1.39857540528E-03 0.00000000000E+00 -5.00080017316E-03 2 1.39857540528E-03 0.00000000000E+00 2.16076752692E-06 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.12080 Average Vxc (hartree)= -0.08451 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12080 0.03426 ETOT 5 -0.75724349482591 -1.542E-06 1.124E-07 8.003E-04 7.375E-06 5.001E-03 cartesian forces (ha/bohr); non-corrected avg= -3.66E-07 0.00E+00 0.00E+00 1 -1.39119991119E-03 0.00000000000E+00 -5.00095099633E-03 2 1.39119991119E-03 0.00000000000E+00 1.28283744186E-06 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.12032 Average Vxc (hartree)= -0.08460 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12032 0.03425 ETOT 6 -0.75724353785282 -4.303E-08 2.091E-10 1.875E-05 1.245E-04 4.999E-03 cartesian forces (ha/bohr); non-corrected avg= -6.32E-06 0.00E+00 0.00E+00 1 -1.26673723727E-03 0.00000000000E+00 -4.99926649731E-03 2 1.26673723727E-03 0.00000000000E+00 -8.09484738596E-07 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.12054 Average Vxc (hartree)= -0.08458 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12054 0.03409 ETOT 7 -0.75724354285686 -5.004E-09 1.200E-10 4.199E-06 4.084E-05 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -5.76E-06 0.00E+00 0.00E+00 1 -1.30757321035E-03 0.00000000000E+00 -4.99991603390E-03 2 1.30757321035E-03 0.00000000000E+00 -7.88557587206E-08 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03411 ETOT 8 -0.75724354303840 -1.815E-10 1.175E-11 2.529E-07 5.963E-06 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -5.87E-06 0.00E+00 0.00E+00 1 -1.31353579779E-03 0.00000000000E+00 -5.00004874259E-03 2 1.31353579779E-03 0.00000000000E+00 4.94391228785E-08 prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 5.963E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75611753E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25320063E-05 sigma(3 1)= -1.81985628E-11 sigma(3 3)= -2.25320064E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.815E-10, res2: 2.529E-07, residm: 1.175E-11, diffor: 5.963E-06, } etotal : -7.57243543E-01 entropy : 0.00000000E+00 fermie : -1.20498471E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75611753E-05, 0.00000000E+00, -1.81985628E-11, ] - [ 0.00000000E+00, -2.25320063E-05, 0.00000000E+00, ] - [ -1.81985628E-11, 0.00000000E+00, -2.25320064E-05, ] pressure_GPa: -2.2063E-01 xred : - [ -1.5000E-01, 0.0000E+00, 1.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 1.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31353580E-03, -0.00000000E+00, -5.00004874E-03, ] - [ 1.31353580E-03, -0.00000000E+00, 4.94391229E-08, ] force_length_stats: {min: 1.31353580E-03, max: 5.16970635E-03, mean: 3.24162107E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21401828 2 2.00000 1.17824040 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.857E-12; max= 11.747E-12 0.5000 0.5000 0.5000 1 1.17475E-11 kpt; spin; max resid(k); each band: 9.97E-12 1.17E-11 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.100000000000 0.150000000000 0.000000000000 0.100000000000 rms dE/dt= 2.1776E-02; max dE/dt= 5.0000E-02; dE/dt below (all hartree) 1 0.013194046806 0.000000000000 0.050000487426 2 -0.013076669150 0.000000000000 -0.000000494391 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 0.52917720859000 2 0.79376581288500 0.00000000000000 0.52917720859000 cartesian forces (hartree/bohr) at end: 1 -0.00131353579779 -0.00000000000000 -0.00250004909086 2 0.00131353579779 -0.00000000000000 0.00250004909086 frms,max,avg= 1.6305032E-03 2.5000491E-03 -5.869E-06 0.000E+00 -2.500E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06754472079924 -0.00000000000000 -0.12855768233361 2 0.06754472079924 -0.00000000000000 0.12855768233361 frms,max,avg= 8.3843837E-02 1.2855768E-01 -3.018E-04 0.000E+00 -1.286E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.1000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.1000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.5000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 22, } comment : Components of total free energy in Hartree kinetic : 6.57701591346180E-01 hartree : 4.53642016847624E-01 xc : -5.04501662388292E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498978516678E+00 non_local_psp : 2.67239997777151E-02 chem_potential : 5.00000000000000E-03 total_energy : -7.57243543038402E-01 total_energy_eV : -2.06056447251244E+01 band_energy : -2.40996941526433E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 0.000000000000 2 -0.950446060896 0.000000000000 -0.000000000000 chemical potential contribution to reduced grads 1 0.000000000000 0.000000000000 0.050000000000 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327825009079 0.000000000000 0.000000176933 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265105564411 -0.000000000000 -0.000000226250 2 0.937356721050 -0.000000000000 -0.000000742634 residual contribution to red. grads 1 0.000028541243 0.000000000000 0.000000536743 2 0.000012670696 0.000000000000 0.000000248242 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75611753E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25320063E-05 sigma(3 1)= -1.81985628E-11 sigma(3 3)= -2.25320064E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2063E-01 GPa] - sigma(1 1)= 1.98771807E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62914402E-01 sigma(3 1)= -5.35420112E-07 - sigma(3 3)= -6.62914403E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 23 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 23, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 23, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.73208369459707 -7.321E-01 1.483E-04 2.564E+01 1.169E-02 1.169E-02 cartesian forces (ha/bohr); non-corrected avg= -5.39E-03 0.00E+00 0.00E+00 1 1.16850370811E-02 0.00000000000E+00 -4.34015118271E-03 2 -1.16850370811E-02 0.00000000000E+00 3.41047767970E-03 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.23129 Average Vxc (hartree)= -0.07527 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23129 -0.00833 ETOT 2 -0.75070923621951 -1.863E-02 2.930E-07 5.238E+00 8.034E-03 4.523E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.65145602906E-03 0.00000000000E+00 -4.52334044968E-03 2 -3.65145602906E-03 0.00000000000E+00 -4.59065985685E-04 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.11915 Average Vxc (hartree)= -0.08193 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11915 0.04589 ETOT 3 -0.75222221279440 -1.513E-03 1.789E-06 1.104E+00 4.499E-03 4.908E-03 cartesian forces (ha/bohr); non-corrected avg= -3.79E-04 0.00E+00 0.00E+00 1 -8.47872554533E-04 0.00000000000E+00 -4.90825295197E-03 2 8.47872554533E-04 0.00000000000E+00 -6.97793734247E-05 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.11320 Average Vxc (hartree)= -0.08449 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11320 0.03830 ETOT 4 -0.75224292217480 -2.071E-05 3.532E-07 1.782E-02 5.910E-04 4.999E-03 cartesian forces (ha/bohr); non-corrected avg= -7.87E-05 0.00E+00 0.00E+00 1 -1.43883054979E-03 0.00000000000E+00 -4.99879660975E-03 2 1.43883054979E-03 0.00000000000E+00 4.48034944853E-06 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.11998 Average Vxc (hartree)= -0.08456 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11998 0.03452 ETOT 5 -0.75224351632470 -5.941E-07 1.127E-07 1.164E-03 5.041E-05 5.004E-03 cartesian forces (ha/bohr); non-corrected avg= -1.07E-05 0.00E+00 0.00E+00 1 -1.38842098466E-03 0.00000000000E+00 -5.00374823681E-03 2 1.38842098466E-03 0.00000000000E+00 5.53925808421E-06 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.12045 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12045 0.03421 ETOT 6 -0.75224353961363 -2.329E-08 2.561E-10 2.795E-05 1.150E-04 4.997E-03 cartesian forces (ha/bohr); non-corrected avg= -5.95E-06 0.00E+00 0.00E+00 1 -1.27341753817E-03 0.00000000000E+00 -4.99737587170E-03 2 1.27341753817E-03 0.00000000000E+00 -2.95632436253E-06 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.12051 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12051 0.03411 ETOT 7 -0.75224354271879 -3.105E-09 1.312E-10 8.373E-06 2.658E-05 4.999E-03 cartesian forces (ha/bohr); non-corrected avg= -5.76E-06 0.00E+00 0.00E+00 1 -1.29999493796E-03 0.00000000000E+00 -4.99916751123E-03 2 1.29999493796E-03 0.00000000000E+00 -8.62159138923E-07 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.75224354303726 -3.185E-10 1.895E-11 3.123E-07 1.376E-05 5.000E-03 cartesian forces (ha/bohr); non-corrected avg= -5.81E-06 0.00E+00 0.00E+00 1 -1.31375179687E-03 0.00000000000E+00 -5.00020667244E-03 2 1.31375179687E-03 0.00000000000E+00 2.14707415794E-07 prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 1.376E-05 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75611581E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317141E-05 sigma(3 1)= -9.41108847E-11 sigma(3 3)= -2.25317137E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 23, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -3.185E-10, res2: 3.123E-07, residm: 1.895E-11, diffor: 1.376E-05, } etotal : -7.52243543E-01 entropy : 0.00000000E+00 fermie : -1.20497662E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75611581E-05, 0.00000000E+00, -9.41108847E-11, ] - [ 0.00000000E+00, -2.25317141E-05, 0.00000000E+00, ] - [ -9.41108847E-11, 0.00000000E+00, -2.25317137E-05, ] pressure_GPa: -2.2064E-01 xred : - [ -1.5000E-01, 0.0000E+00, 2.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 2.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31375180E-03, -0.00000000E+00, -5.00020667E-03, ] - [ 1.31375180E-03, -0.00000000E+00, 2.14707416E-07, ] force_length_stats: {min: 1.31375181E-03, max: 5.16991398E-03, mean: 3.24183290E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21401814 2 2.00000 1.17823942 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.854E-12; max= 18.949E-12 0.5000 0.5000 0.5000 1 1.89492E-11 kpt; spin; max resid(k); each band: 1.68E-11 1.89E-11 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.200000000000 0.150000000000 0.000000000000 0.200000000000 rms dE/dt= 2.1777E-02; max dE/dt= 5.0002E-02; dE/dt below (all hartree) 1 0.013195572635 0.000000000000 0.050002066724 2 -0.013079463302 0.000000000000 -0.000002147074 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 1.05835441718000 2 0.79376581288500 0.00000000000000 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 -0.00131375179687 -0.00000000000000 -0.00250021068993 2 0.00131375179687 -0.00000000000000 0.00250021068993 frms,max,avg= 1.6306438E-03 2.5002107E-03 -5.805E-06 0.000E+00 -2.500E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06755582791775 -0.00000000000000 -0.12856599209135 2 0.06755582791775 -0.00000000000000 0.12856599209135 frms,max,avg= 8.3851067E-02 1.2856599E-01 -2.985E-04 0.000E+00 -1.286E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.2000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.2000 ) Minimum= 0.0000E+00 at reduced coord. 0.7000 0.1333 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.6667 0.3333 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 23, } comment : Components of total free energy in Hartree kinetic : 6.57700864484871E-01 hartree : 4.53641414199664E-01 xc : -5.04501365547252E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498878678388E+00 non_local_psp : 2.67240340641843E-02 chem_potential : 1.00000000000000E-02 total_energy : -7.52243543037263E-01 total_energy_eV : -2.04695878057934E+01 band_energy : -2.40995324470439E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 -0.000000000000 2 -0.950446060896 0.000000000000 -0.000000000000 chemical potential contribution to reduced grads 1 0.000000000000 0.000000000000 0.050000000000 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327824695214 0.000000000000 0.000000839096 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265103912664 -0.000000000000 -0.000001018404 2 0.937353058816 -0.000000000000 -0.000003215745 residual contribution to red. grads 1 0.000028729189 0.000000000000 0.000002246032 2 0.000013538778 0.000000000000 0.000001068671 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75611581E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25317141E-05 sigma(3 1)= -9.41108847E-11 sigma(3 3)= -2.25317137E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2064E-01 GPa] - sigma(1 1)= 1.98771756E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62905803E-01 sigma(3 1)= -2.76883736E-06 - sigma(3 3)= -6.62905792E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 24 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 24, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 24, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.73103777700591 -7.310E-01 3.606E-04 2.565E+01 1.181E-02 1.181E-02 cartesian forces (ha/bohr); non-corrected avg= -5.98E-03 0.00E+00 0.00E+00 1 1.18117147334E-02 0.00000000000E+00 2.75527897709E-03 2 -1.18117147334E-02 0.00000000000E+00 2.69254322589E-03 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.23127 Average Vxc (hartree)= -0.07572 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23127 -0.00936 ETOT 2 -0.74939758845747 -1.836E-02 1.181E-07 5.323E+00 8.225E-03 3.587E-03 cartesian forces (ha/bohr); non-corrected avg= -1.99E-03 0.00E+00 0.00E+00 1 3.58685998928E-03 0.00000000000E+00 2.26401578281E-03 2 -3.58685998928E-03 0.00000000000E+00 -3.08715064379E-04 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.11959 Average Vxc (hartree)= -0.08193 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11959 0.04559 ETOT 3 -0.75092276639801 -1.525E-03 1.745E-06 1.159E+00 4.368E-03 2.015E-03 cartesian forces (ha/bohr); non-corrected avg= -4.02E-04 0.00E+00 0.00E+00 1 -7.80664864122E-04 0.00000000000E+00 2.01502301894E-03 2 7.80664864122E-04 0.00000000000E+00 -5.81583906420E-05 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.11332 Average Vxc (hartree)= -0.08446 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11332 0.03839 ETOT 4 -0.75094669289776 -2.393E-05 4.780E-07 2.229E-02 6.558E-04 1.948E-03 cartesian forces (ha/bohr); non-corrected avg= -8.91E-05 0.00E+00 0.00E+00 1 -1.43645174294E-03 0.00000000000E+00 1.94806877103E-03 2 1.43645174294E-03 0.00000000000E+00 -2.91885813239E-06 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.11982 Average Vxc (hartree)= -0.08457 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11982 0.03459 ETOT 5 -0.75094721275563 -5.199E-07 2.807E-07 1.340E-03 4.403E-05 1.941E-03 cartesian forces (ha/bohr); non-corrected avg= -1.19E-05 0.00E+00 0.00E+00 1 -1.39242338609E-03 0.00000000000E+00 1.94121760500E-03 2 1.39242338609E-03 0.00000000000E+00 4.45101490072E-06 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.12047 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12047 0.03421 ETOT 6 -0.75094724351013 -3.075E-08 3.560E-09 4.728E-05 1.135E-04 1.946E-03 cartesian forces (ha/bohr); non-corrected avg= -5.74E-06 0.00E+00 0.00E+00 1 -1.27893233897E-03 0.00000000000E+00 1.94622261806E-03 2 1.27893233897E-03 0.00000000000E+00 -1.94643218195E-06 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03412 ETOT 7 -0.75094724643007 -2.920E-09 1.361E-10 1.203E-05 2.098E-05 1.945E-03 cartesian forces (ha/bohr); non-corrected avg= -5.71E-06 0.00E+00 0.00E+00 1 -1.29991204530E-03 0.00000000000E+00 1.94516724175E-03 2 1.29991204530E-03 0.00000000000E+00 -7.38478701320E-07 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.75094724669711 -2.670E-10 6.490E-11 3.890E-07 1.603E-05 1.944E-03 cartesian forces (ha/bohr); non-corrected avg= -5.81E-06 0.00E+00 0.00E+00 1 -1.31594416303E-03 0.00000000000E+00 1.94419399404E-03 2 1.31594416303E-03 0.00000000000E+00 2.65934828950E-07 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 ETOT 9 -0.75094724676282 -6.571E-11 1.569E-12 4.833E-08 4.877E-06 1.944E-03 cartesian forces (ha/bohr); non-corrected avg= -5.95E-06 0.00E+00 0.00E+00 1 -1.31106697263E-03 0.00000000000E+00 1.94441934512E-03 2 1.31106697263E-03 0.00000000000E+00 2.25509982467E-08 prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 9, forces are sufficiently converged : for the second time, max diff in force= 4.877E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75599968E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25315154E-05 sigma(3 1)= 2.00406236E-11 sigma(3 3)= -2.25315152E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 24, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -6.571E-11, res2: 4.833E-08, residm: 1.569E-12, diffor: 4.877E-06, } etotal : -7.50947247E-01 entropy : 0.00000000E+00 fermie : -1.20496713E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75599968E-05, 0.00000000E+00, 2.00406236E-11, ] - [ 0.00000000E+00, -2.25315154E-05, 0.00000000E+00, ] - [ 2.00406236E-11, 0.00000000E+00, -2.25315152E-05, ] pressure_GPa: -2.2063E-01 xred : - [ -1.5000E-01, 0.0000E+00, 3.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 3.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31106697E-03, -0.00000000E+00, 1.94441935E-03, ] - [ 1.31106697E-03, -0.00000000E+00, 2.25509982E-08, ] force_length_stats: {min: 1.31106697E-03, max: 2.34513607E-03, mean: 1.82810152E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21402066 2 2.00000 1.17823820 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.252E-13; max= 15.686E-13 0.5000 0.5000 0.5000 1 1.56865E-12 kpt; spin; max resid(k); each band: 1.48E-12 1.57E-12 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.300000000000 0.150000000000 0.000000000000 0.300000000000 rms dE/dt= 1.0969E-02; max dE/dt= 1.3170E-02; dE/dt below (all hartree) 1 0.013170154268 0.000000000000 -0.019444193451 2 -0.013051185185 0.000000000000 -0.000000225510 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 1.58753162577000 2 0.79376581288500 0.00000000000000 1.58753162577000 cartesian forces (hartree/bohr) at end: 1 -0.00131106697263 -0.00000000000000 0.00097219839706 2 0.00131106697263 -0.00000000000000 -0.00097219839706 frms,max,avg= 9.4234925E-04 1.3110670E-03 -5.948E-06 0.000E+00 9.722E-04 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06741776871590 -0.00000000000000 0.04999244740906 2 0.06741776871590 -0.00000000000000 -0.04999244740906 frms,max,avg= 4.8457543E-02 6.7417769E-02 -3.059E-04 0.000E+00 4.999E-02 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.3000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.3000 ) Minimum= 0.0000E+00 at reduced coord. 0.6667 0.2333 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.6667 0.4333 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 24, } comment : Components of total free energy in Hartree kinetic : 6.57700454129064E-01 hartree : 4.53641058810267E-01 xc : -5.04501193291529E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498877805704E+00 non_local_psp : 2.67246188049680E-02 chem_potential : 1.12962962962963E-02 total_energy : -7.50947246762821E-01 total_energy_eV : -2.04343137902733E+01 band_energy : -2.40993426501813E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 0.000000000000 2 -0.950446060896 0.000000000000 0.000000000000 chemical potential contribution to reduced grads 1 0.000000000000 0.000000000000 -0.019444444444 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327844363926 0.000000000000 -0.000000116630 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265120988043 0.000000000000 0.000000026852 2 0.937393553249 0.000000000000 -0.000000359545 residual contribution to red. grads 1 0.000000717489 -0.000000000000 0.000000340772 2 0.000001322462 -0.000000000000 0.000000134035 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75599968E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25315154E-05 sigma(3 1)= 2.00406236E-11 sigma(3 3)= -2.25315152E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2063E-01 GPa] - sigma(1 1)= 1.98768340E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62899959E-01 sigma(3 1)= 5.89615402E-07 - sigma(3 3)= -6.62899952E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 25 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 25, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 25, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.73445105472342 -7.345E-01 1.506E-04 2.573E+01 1.234E-02 1.234E-02 cartesian forces (ha/bohr); non-corrected avg= -6.05E-03 0.00E+00 0.00E+00 1 1.23436623622E-02 0.00000000000E+00 6.68719771788E-03 2 -1.23436623622E-02 0.00000000000E+00 2.89609643170E-03 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.23130 Average Vxc (hartree)= -0.07514 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23130 -0.00851 ETOT 2 -0.75371448416898 -1.926E-02 6.000E-07 5.247E+00 8.870E-03 6.484E-03 cartesian forces (ha/bohr); non-corrected avg= -1.98E-03 0.00E+00 0.00E+00 1 3.47347850889E-03 0.00000000000E+00 6.48427542516E-03 2 -3.47347850889E-03 0.00000000000E+00 -3.62564199244E-04 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.11865 Average Vxc (hartree)= -0.08195 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11865 0.04612 ETOT 3 -0.75518456000971 -1.470E-03 1.728E-06 1.112E+00 4.326E-03 6.177E-03 cartesian forces (ha/bohr); non-corrected avg= -3.89E-04 0.00E+00 0.00E+00 1 -8.52852557292E-04 0.00000000000E+00 6.17662889560E-03 2 8.52852557292E-04 0.00000000000E+00 -4.37011836764E-05 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.11325 Average Vxc (hartree)= -0.08447 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11325 0.03830 ETOT 4 -0.75520605767954 -2.150E-05 3.552E-07 1.482E-02 5.890E-04 6.114E-03 cartesian forces (ha/bohr); non-corrected avg= -8.35E-05 0.00E+00 0.00E+00 1 -1.44187286864E-03 0.00000000000E+00 6.11440572317E-03 2 1.44187286864E-03 0.00000000000E+00 -1.42634127463E-07 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.11999 Average Vxc (hartree)= -0.08456 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11999 0.03452 ETOT 5 -0.75520647882618 -4.211E-07 6.505E-08 9.506E-04 5.006E-05 6.109E-03 cartesian forces (ha/bohr); non-corrected avg= -9.26E-06 0.00E+00 0.00E+00 1 -1.39180858485E-03 0.00000000000E+00 6.10945205045E-03 2 1.39180858485E-03 0.00000000000E+00 2.88438845247E-06 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.12047 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12047 0.03420 ETOT 6 -0.75520650276868 -2.394E-08 2.511E-10 2.589E-05 1.114E-04 6.112E-03 cartesian forces (ha/bohr); non-corrected avg= -5.97E-06 0.00E+00 0.00E+00 1 -1.28041702128E-03 0.00000000000E+00 6.11229649003E-03 2 1.28041702128E-03 0.00000000000E+00 -1.27158993642E-06 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.12049 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12049 0.03412 ETOT 7 -0.75520650577510 -3.006E-09 2.811E-10 4.862E-06 2.130E-05 6.111E-03 cartesian forces (ha/bohr); non-corrected avg= -5.84E-06 0.00E+00 0.00E+00 1 -1.30171635630E-03 0.00000000000E+00 6.11149767962E-03 2 1.30171635630E-03 0.00000000000E+00 -4.03925604011E-07 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.75520650600974 -2.346E-10 1.109E-11 3.182E-07 1.118E-05 6.111E-03 cartesian forces (ha/bohr); non-corrected avg= -5.85E-06 0.00E+00 0.00E+00 1 -1.31290106443E-03 0.00000000000E+00 6.11103656741E-03 2 1.31290106443E-03 0.00000000000E+00 8.02995375088E-08 prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 1.118E-05 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75604043E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25307665E-05 sigma(3 1)= 1.81005587E-12 sigma(3 3)= -2.25307663E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 25, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.346E-10, res2: 3.182E-07, residm: 1.109E-11, diffor: 1.118E-05, } etotal : -7.55206506E-01 entropy : 0.00000000E+00 fermie : -1.20495648E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75604043E-05, 0.00000000E+00, 1.81005587E-12, ] - [ 0.00000000E+00, -2.25307665E-05, 0.00000000E+00, ] - [ 1.81005587E-12, 0.00000000E+00, -2.25307663E-05, ] pressure_GPa: -2.2065E-01 xred : - [ -1.5000E-01, 0.0000E+00, 4.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 4.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31290106E-03, -0.00000000E+00, 6.11103657E-03, ] - [ 1.31290106E-03, -0.00000000E+00, 8.02995375E-08, ] force_length_stats: {min: 1.31290107E-03, max: 6.25047815E-03, mean: 3.78168961E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21401907 2 2.00000 1.17823660 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.793E-12; max= 11.089E-12 0.5000 0.5000 0.5000 1 1.10894E-11 kpt; spin; max resid(k); each band: 1.05E-11 1.11E-11 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.400000000000 0.150000000000 0.000000000000 0.400000000000 rms dE/dt= 2.6074E-02; max dE/dt= 1.3187E-02; dE/dt below (all hartree) 1 0.013187477619 0.000000000000 -0.061110365674 2 -0.013070543670 0.000000000000 -0.000000802995 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 2.11670883436000 2 0.79376581288500 0.00000000000000 2.11670883436000 cartesian forces (hartree/bohr) at end: 1 -0.00131290106443 -0.00000000000000 0.00305547813394 2 0.00131290106443 -0.00000000000000 -0.00305547813394 frms,max,avg= 1.9200396E-03 3.0554781E-03 -5.847E-06 0.000E+00 3.056E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06751208150023 -0.00000000000000 0.15711898968567 2 0.06751208150023 -0.00000000000000 -0.15711898968567 frms,max,avg= 9.8732396E-02 1.5711899E-01 -3.006E-04 0.000E+00 1.571E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.4000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.4000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.5000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.5000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 25, } comment : Components of total free energy in Hartree kinetic : 6.57698522938945E-01 hartree : 4.53639789772232E-01 xc : -5.04500554784540E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17498609051073E+00 non_local_psp : 2.67244929921584E-02 chem_potential : 7.03703703703703E-03 total_energy : -7.55206506009744E-01 total_energy_eV : -2.05502141286005E+01 band_energy : -2.40991296672459E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 0.000000000000 -0.000000000000 2 -0.950446060896 -0.000000000000 -0.000000000000 chemical potential contribution to reduced grads 1 0.000000000000 0.000000000000 -0.061111111111 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327834968987 0.000000000000 0.000000104960 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265109317069 -0.000000000000 -0.000000243943 2 0.937365096268 -0.000000000000 -0.000001201822 residual contribution to red. grads 1 0.000015764805 0.000000000000 0.000000884420 2 0.000010420958 0.000000000000 0.000000398827 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75604043E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25307665E-05 sigma(3 1)= 1.81005587E-12 sigma(3 3)= -2.25307663E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2065E-01 GPa] - sigma(1 1)= 1.98769538E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62877924E-01 sigma(3 1)= 5.32536734E-08 - sigma(3 3)= -6.62877918E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 26 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 26, } dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 736, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+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= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- P newkpt: treating 2 bands with npw= 736 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 1472.000 1472.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 26, } solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, } tolerances: {tolrff: 1.00E-02, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -0.74180390763126 -7.418E-01 8.417E-05 2.578E+01 1.179E-02 1.179E-02 cartesian forces (ha/bohr); non-corrected avg= -5.75E-03 0.00E+00 0.00E+00 1 1.17935486437E-02 0.00000000000E+00 7.37336542576E-03 2 -1.17935486437E-02 0.00000000000E+00 -9.09382499384E-04 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.23133 Average Vxc (hartree)= -0.07489 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.23133 -0.00603 ETOT 2 -0.76073718104694 -1.893E-02 4.911E-04 5.090E+00 8.198E-03 7.371E-03 cartesian forces (ha/bohr); non-corrected avg= -1.98E-03 0.00E+00 0.00E+00 1 3.59566826672E-03 0.00000000000E+00 7.37060785943E-03 2 -3.59566826672E-03 0.00000000000E+00 1.18389621532E-04 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.11869 Average Vxc (hartree)= -0.08193 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11869 0.04624 ETOT 3 -0.76222584524013 -1.489E-03 1.889E-06 1.030E+00 4.555E-03 7.477E-03 cartesian forces (ha/bohr); non-corrected avg= -3.43E-04 0.00E+00 0.00E+00 1 -9.58846414318E-04 0.00000000000E+00 7.47705799805E-03 2 9.58846414318E-04 0.00000000000E+00 1.67578254940E-05 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.11298 Average Vxc (hartree)= -0.08453 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.11298 0.03821 ETOT 4 -0.76224281057172 -1.697E-05 3.535E-07 8.797E-03 4.771E-04 7.499E-03 cartesian forces (ha/bohr); non-corrected avg= -7.04E-05 0.00E+00 0.00E+00 1 -1.43595056179E-03 0.00000000000E+00 7.49912582684E-03 2 1.43595056179E-03 0.00000000000E+00 1.00660999570E-08 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.12032 Average Vxc (hartree)= -0.08454 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12032 0.03440 ETOT 5 -0.76224352110814 -7.105E-07 9.921E-08 8.759E-04 5.111E-05 7.501E-03 cartesian forces (ha/bohr); non-corrected avg= -6.65E-06 0.00E+00 0.00E+00 1 -1.38484199295E-03 0.00000000000E+00 7.50077194528E-03 2 1.38484199295E-03 0.00000000000E+00 -1.15218502591E-06 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.12042 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12042 0.03421 ETOT 6 -0.76224353967161 -1.856E-08 1.597E-10 1.620E-05 1.115E-04 7.499E-03 cartesian forces (ha/bohr); non-corrected avg= -6.25E-06 0.00E+00 0.00E+00 1 -1.27339162736E-03 0.00000000000E+00 7.49940771727E-03 2 1.27339162736E-03 0.00000000000E+00 6.59485446588E-07 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.12051 Average Vxc (hartree)= -0.08458 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12051 0.03410 ETOT 7 -0.76224354289262 -3.221E-09 5.377E-11 4.231E-06 3.124E-05 7.500E-03 cartesian forces (ha/bohr); non-corrected avg= -5.76E-06 0.00E+00 0.00E+00 1 -1.30463526291E-03 0.00000000000E+00 7.49988096846E-03 2 1.30463526291E-03 0.00000000000E+00 1.16245302269E-07 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03411 ETOT 8 -0.76224354304055 -1.479E-10 1.316E-11 2.178E-07 8.695E-06 7.500E-03 cartesian forces (ha/bohr); non-corrected avg= -5.88E-06 0.00E+00 0.00E+00 1 -1.31332999643E-03 0.00000000000E+00 7.50004035528E-03 2 1.31332999643E-03 0.00000000000E+00 -3.65911862952E-08 prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 At SCF step 8, forces are sufficiently converged : for the second time, max diff in force= 8.695E-06 is less than < tolrff= 1.000E-02 times max force Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75610501E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25321558E-05 sigma(3 1)= 1.55319859E-11 sigma(3 3)= -2.25321554E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 26, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.479E-10, res2: 2.178E-07, residm: 1.316E-11, diffor: 8.695E-06, } etotal : -7.62243543E-01 entropy : 0.00000000E+00 fermie : -1.20497905E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.75610501E-05, 0.00000000E+00, 1.55319859E-11, ] - [ 0.00000000E+00, -2.25321558E-05, 0.00000000E+00, ] - [ 1.55319859E-11, 0.00000000E+00, -2.25321554E-05, ] pressure_GPa: -2.2063E-01 xred : - [ -1.5000E-01, 0.0000E+00, 5.0000E-01, Li] - [ 1.5000E-01, 0.0000E+00, 5.0000E-01, H] cartesian_forces: # hartree/bohr - [ -1.31333000E-03, -0.00000000E+00, 7.50004036E-03, ] - [ 1.31333000E-03, -0.00000000E+00, -3.65911863E-08, ] force_length_stats: {min: 1.31333000E-03, max: 7.61416056E-03, mean: 4.46374528E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.21401845 2 2.00000 1.17824091 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 12.202E-12; max= 13.158E-12 0.5000 0.5000 0.5000 1 1.31576E-11 kpt; spin; max resid(k); each band: 1.12E-11 1.32E-11 reduced coordinates (array xred) for 2 atoms -0.150000000000 0.000000000000 0.500000000000 0.150000000000 0.000000000000 0.500000000000 rms dE/dt= 3.1544E-02; max dE/dt= 1.3192E-02; dE/dt below (all hartree) 1 0.013192081077 0.000000000000 -0.075000403553 2 -0.013074518851 0.000000000000 0.000000365912 cartesian coordinates (angstrom) at end: 1 -0.79376581288500 0.00000000000000 2.64588604295000 2 0.79376581288500 0.00000000000000 2.64588604295000 cartesian forces (hartree/bohr) at end: 1 -0.00131332999643 -0.00000000000000 0.00375003847323 2 0.00131332999643 -0.00000000000000 -0.00375003847323 frms,max,avg= 2.2940230E-03 3.7500385E-03 -5.878E-06 0.000E+00 3.750E-03 h/b cartesian forces (eV/Angstrom) at end: 1 -0.06753413806857 -0.00000000000000 0.19283471534380 2 0.06753413806857 -0.00000000000000 -0.19283471534380 frms,max,avg= 1.1796339E-01 1.9283472E-01 -3.023E-04 0.000E+00 1.928E-01 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t30o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.12050 Average Vxc (hartree)= -0.08459 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.12050 0.03410 Total charge density [el/Bohr^3] ) Maximum= 1.8704E-01 at reduced coord. 0.1333 0.0000 0.5000 )Next maximum= 1.7771E-01 at reduced coord. 0.1667 0.0000 0.5000 ) Minimum= 0.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 0.0000E+00 at reduced coord. 0.0333 0.0000 0.0000 Integrated= 2.0000E+00 --- !EnergyTerms iteration_state : {dtset: 26, } comment : Components of total free energy in Hartree kinetic : 6.57701926984006E-01 hartree : 4.53642345931211E-01 xc : -5.04501824052043E-01 Ewald energy : -2.12695006732832E-01 psp_core : -8.12469672201600E-03 local_psp : -1.17499032134958E+00 non_local_psp : 2.67240329007122E-02 chem_potential : 6.93889390390723E-18 total_energy : -7.62243543040546E-01 total_energy_eV : -2.07417016444827E+01 band_energy : -2.40995810123255E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.950446060896 -0.000000000000 0.000000000000 2 -0.950446060896 0.000000000000 -0.000000000000 chemical potential contribution to reduced grads 1 0.000000000000 0.000000000000 -0.075000000000 2 0.000000000000 0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 1.327825993077 0.000000000000 -0.000000133953 2 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -2.265107221089 -0.000000000000 0.000000157154 2 0.937359879145 -0.000000000000 0.000000554708 residual contribution to red. grads 1 0.000027248194 0.000000000000 -0.000000426754 2 0.000011662900 0.000000000000 -0.000000188796 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.75610501E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.25321558E-05 sigma(3 1)= 1.55319859E-11 sigma(3 3)= -2.25321554E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2063E-01 GPa] - sigma(1 1)= 1.98771439E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -6.62918798E-01 sigma(3 1)= 4.56966725E-07 - sigma(3 3)= -6.62918788E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 6.94100000E+00 1.00794000E+00 chempot21 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot22 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot23 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot24 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot25 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chempot26 -2.00000000E-01 -1.00000000E-02 5.00000000E-02 2.00000000E-01 1.00000000E-02 5.00000000E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 chksymtnons 0 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree etotal11 -7.6224354306E-01 etotal12 -7.6224354306E-01 etotal13 -7.6224354306E-01 etotal14 -7.6224354306E-01 etotal15 -7.6224354306E-01 etotal16 -7.6224354306E-01 etotal21 -7.6224354304E-01 etotal22 -7.5724354304E-01 etotal23 -7.5224354304E-01 etotal24 -7.5094724676E-01 etotal25 -7.5520650601E-01 etotal26 -7.6224354304E-01 fcart11 -1.3109124209E-03 -0.0000000000E+00 -0.0000000000E+00 1.3109124209E-03 -0.0000000000E+00 -0.0000000000E+00 fcart12 -1.3108208233E-03 -0.0000000000E+00 -0.0000000000E+00 1.3108208233E-03 -0.0000000000E+00 -0.0000000000E+00 fcart13 -1.3108278271E-03 -0.0000000000E+00 -0.0000000000E+00 1.3108278271E-03 -0.0000000000E+00 -0.0000000000E+00 fcart14 -1.3107715064E-03 -0.0000000000E+00 -0.0000000000E+00 1.3107715064E-03 -0.0000000000E+00 -0.0000000000E+00 fcart15 -1.3107749290E-03 -0.0000000000E+00 -0.0000000000E+00 1.3107749290E-03 -0.0000000000E+00 -0.0000000000E+00 fcart16 -1.3108212510E-03 -0.0000000000E+00 -0.0000000000E+00 1.3108212510E-03 -0.0000000000E+00 -0.0000000000E+00 fcart21 -1.3134069911E-03 -0.0000000000E+00 -4.9999970076E-03 1.3134069911E-03 -0.0000000000E+00 -3.0022341493E-09 fcart22 -1.3135357978E-03 -0.0000000000E+00 -5.0000487426E-03 1.3135357978E-03 -0.0000000000E+00 4.9439122878E-08 fcart23 -1.3137517969E-03 -0.0000000000E+00 -5.0002066724E-03 1.3137517969E-03 -0.0000000000E+00 2.1470741579E-07 fcart24 -1.3110669726E-03 -0.0000000000E+00 1.9444193451E-03 1.3110669726E-03 -0.0000000000E+00 2.2550998247E-08 fcart25 -1.3129010644E-03 -0.0000000000E+00 6.1110365674E-03 1.3129010644E-03 -0.0000000000E+00 8.0299537509E-08 fcart26 -1.3133299964E-03 -0.0000000000E+00 7.5000403553E-03 1.3133299964E-03 -0.0000000000E+00 -3.6591186295E-08 - fftalg 312 istwfk 9 jdtset 11 12 13 14 15 16 21 22 23 24 25 26 kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.00000000E+01 P mkmem 1 natom 2 nband 2 ndtset 12 ngfft 30 30 30 nkpt 1 nstep 10 nsym11 8 nsym12 8 nsym13 8 nsym14 8 nsym15 8 nsym16 8 nsym21 2 nsym22 2 nsym23 2 nsym24 2 nsym25 2 nsym26 2 ntime 5 ntypat 2 nzchempot11 0 nzchempot12 0 nzchempot13 0 nzchempot14 0 nzchempot15 0 nzchempot16 0 nzchempot21 2 nzchempot22 2 nzchempot23 2 nzchempot24 2 nzchempot25 2 nzchempot26 2 occ 2.000000 0.000000 optforces 1 prtvol 10 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup11 99 spgroup12 99 spgroup13 99 spgroup14 99 spgroup15 99 spgroup16 99 spgroup21 6 spgroup22 6 spgroup23 6 spgroup24 6 spgroup25 6 spgroup26 6 strten11 6.7560045384E-05 -2.2531770348E-05 -2.2531770348E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 6.7560005418E-05 -2.2531555061E-05 -2.2531555061E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten13 6.7560040302E-05 -2.2531646013E-05 -2.2531646013E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten14 6.7560042563E-05 -2.2531792417E-05 -2.2531792417E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten15 6.7560037043E-05 -2.2531811219E-05 -2.2531811219E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten16 6.7560024128E-05 -2.2531579261E-05 -2.2531579261E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 6.7561201959E-05 -2.2530701761E-05 -2.2530701707E-05 0.0000000000E+00 1.1923467852E-12 0.0000000000E+00 strten22 6.7561175288E-05 -2.2532006347E-05 -2.2532006391E-05 0.0000000000E+00 -1.8198562779E-11 0.0000000000E+00 strten23 6.7561158131E-05 -2.2531714051E-05 -2.2531713694E-05 0.0000000000E+00 -9.4110884699E-11 0.0000000000E+00 strten24 6.7559996823E-05 -2.2531515433E-05 -2.2531515182E-05 0.0000000000E+00 2.0040623563E-11 0.0000000000E+00 strten25 6.7560404279E-05 -2.2530766474E-05 -2.2530766259E-05 0.0000000000E+00 1.8100558740E-12 0.0000000000E+00 strten26 6.7561050132E-05 -2.2532155756E-05 -2.2532155428E-05 0.0000000000E+00 1.5531985897E-11 0.0000000000E+00 symafm11 1 1 1 1 1 1 1 1 symafm12 1 1 1 1 1 1 1 1 symafm13 1 1 1 1 1 1 1 1 symafm14 1 1 1 1 1 1 1 1 symafm15 1 1 1 1 1 1 1 1 symafm16 1 1 1 1 1 1 1 1 symafm21 1 1 symafm22 1 1 symafm23 1 1 symafm24 1 1 symafm25 1 1 symafm26 1 1 symrel11 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel12 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel13 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel14 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel15 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel16 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 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 symrel21 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel22 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel23 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel24 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel25 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 symrel26 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 tnons11 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 tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.2000000 0.0000000 0.0000000 0.2000000 0.0000000 -0.1000000 0.1000000 0.0000000 -0.1000000 0.1000000 0.0000000 0.1000000 0.1000000 0.0000000 0.1000000 0.1000000 tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.4000000 0.0000000 -0.2000000 0.2000000 0.0000000 -0.2000000 0.2000000 0.0000000 0.2000000 0.2000000 0.0000000 0.2000000 0.2000000 tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4000000 0.0000000 0.0000000 -0.4000000 0.0000000 -0.3000000 0.3000000 0.0000000 -0.3000000 0.3000000 0.0000000 0.3000000 0.3000000 0.0000000 0.3000000 0.3000000 tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.2000000 0.0000000 0.0000000 -0.2000000 0.0000000 -0.4000000 0.4000000 0.0000000 -0.4000000 0.4000000 0.0000000 0.4000000 0.4000000 0.0000000 0.4000000 0.4000000 tnons16 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 xangst15 -7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 xangst16 -7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 xangst21 -7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 7.9376581289E-01 0.0000000000E+00 0.0000000000E+00 xangst22 -7.9376581289E-01 0.0000000000E+00 5.2917720859E-01 7.9376581289E-01 0.0000000000E+00 5.2917720859E-01 xangst23 -7.9376581289E-01 0.0000000000E+00 1.0583544172E+00 7.9376581289E-01 0.0000000000E+00 1.0583544172E+00 xangst24 -7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 7.9376581289E-01 0.0000000000E+00 1.5875316258E+00 xangst25 -7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 7.9376581289E-01 0.0000000000E+00 2.1167088344E+00 xangst26 -7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 7.9376581289E-01 0.0000000000E+00 2.6458860429E+00 xcart11 -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart12 -1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 xcart13 -1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 xcart14 -1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 xcart15 -1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 xcart16 -1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 xcart21 -1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5000000000E+00 0.0000000000E+00 0.0000000000E+00 xcart22 -1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 1.5000000000E+00 0.0000000000E+00 1.0000000000E+00 xcart23 -1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 1.5000000000E+00 0.0000000000E+00 2.0000000000E+00 xcart24 -1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 1.5000000000E+00 0.0000000000E+00 3.0000000000E+00 xcart25 -1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 1.5000000000E+00 0.0000000000E+00 4.0000000000E+00 xcart26 -1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 1.5000000000E+00 0.0000000000E+00 5.0000000000E+00 xred11 -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 xred12 -1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 xred13 -1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 xred14 -1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 xred15 -1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 xred16 -1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 xred21 -1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 1.5000000000E-01 0.0000000000E+00 0.0000000000E+00 xred22 -1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 1.5000000000E-01 0.0000000000E+00 1.0000000000E-01 xred23 -1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 1.5000000000E-01 0.0000000000E+00 2.0000000000E-01 xred24 -1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 1.5000000000E-01 0.0000000000E+00 3.0000000000E-01 xred25 -1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 1.5000000000E-01 0.0000000000E+00 4.0000000000E-01 xred26 -1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 1.5000000000E-01 0.0000000000E+00 5.0000000000E-01 znucl 3.00000 1.00000 ================================================================================ - 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] 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= 4.0 wall= 4.3 ================================================================================ Calculation completed. .Delivered 0 WARNINGs and 55 COMMENTs to log file. +Overall time at end (sec) : cpu= 4.0 wall= 4.3