mirror of https://github.com/abinit/abinit.git
3876 lines
186 KiB
Plaintext
3876 lines
186 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t02/t02.abi
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- output file -> t02.abo
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- root for input files -> t02i
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- root for output files -> t02o
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DATASET 1 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.168 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 55 blocks of mpw real(dp) numbers, for 0.027 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 34 blocks of nfft real(dp) numbers, for 0.448 Mbytes.
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P Additional real(dp) numbers, for 0.439 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.163 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.168 Mbytes.
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P XC chain 1.006 Mbytes.
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P mkrho chain 1.029 Mbytes.
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P fourdp chain 1.028 Mbytes.
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- parallel k-point chain 0.993 Mbytes.
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P newvtr chain 1.019 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.168 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 55 blocks of mpw real(dp) numbers, for 0.027 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 34 blocks of nfft real(dp) numbers, for 0.448 Mbytes.
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P Additional real(dp) numbers, for 0.439 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.163 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.168 Mbytes.
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P XC chain 1.006 Mbytes.
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P mkrho chain 1.029 Mbytes.
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P fourdp chain 1.028 Mbytes.
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- parallel k-point chain 0.993 Mbytes.
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P newvtr chain 1.019 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.168 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 55 blocks of mpw real(dp) numbers, for 0.027 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 34 blocks of nfft real(dp) numbers, for 0.448 Mbytes.
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P Additional real(dp) numbers, for 0.439 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.163 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.168 Mbytes.
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P XC chain 1.006 Mbytes.
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P mkrho chain 1.029 Mbytes.
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P fourdp chain 1.028 Mbytes.
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- parallel k-point chain 0.993 Mbytes.
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P newvtr chain 1.019 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 2 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 5 mffmem = 1 mkmem = 3
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- mkqmem = 3 mk1mem = 3 mpw = 65
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nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.043 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 24 blocks of mpw integer numbers, for 0.006 Mbytes.
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P 174 blocks of mpw real(dp) numbers, for 0.086 Mbytes.
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P 21 blocks of nfft real(dp) numbers, for 0.277 Mbytes.
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P Additional real(dp) numbers, for 0.436 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.031 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.043 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 5 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.274 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 153 blocks of mpw real(dp) numbers, for 0.076 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 0.501 Mbytes.
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P Additional real(dp) numbers, for 0.444 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.269 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.274 Mbytes.
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P XC chain 1.051 Mbytes.
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P mkrho chain 1.075 Mbytes.
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P fourdp chain 1.073 Mbytes.
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- parallel k-point chain 1.038 Mbytes.
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P newvtr chain 1.064 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 6 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6 (RF).
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intxc = 0 iscf = 7 lmnmax = 6 lnmax = 6
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 2 nsppol = 1
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nsym = 2 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 3
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- mkqmem = 3 mk1mem = 3 mpw = 65
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nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.196 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 24 blocks of mpw integer numbers, for 0.006 Mbytes.
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P 470 blocks of mpw real(dp) numbers, for 0.233 Mbytes.
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P 21 blocks of nfft real(dp) numbers, for 0.277 Mbytes.
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P Additional real(dp) numbers, for 0.443 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.185 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.196 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 7 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.414 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 159 blocks of mpw real(dp) numbers, for 0.079 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 0.501 Mbytes.
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P Additional real(dp) numbers, for 0.581 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.410 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.414 Mbytes.
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P XC chain 1.188 Mbytes.
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P mkrho chain 1.213 Mbytes.
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P fourdp chain 1.211 Mbytes.
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- parallel k-point chain 1.176 Mbytes.
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P newvtr chain 1.201 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 8 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.414 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 159 blocks of mpw real(dp) numbers, for 0.079 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 0.501 Mbytes.
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P Additional real(dp) numbers, for 0.581 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.410 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.414 Mbytes.
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P XC chain 1.188 Mbytes.
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P mkrho chain 1.213 Mbytes.
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P fourdp chain 1.211 Mbytes.
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- parallel k-point chain 1.176 Mbytes.
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P newvtr chain 1.201 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 9 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
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lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
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nsppol = 1 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 3
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mpw = 65 nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.414 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 12 blocks of mpw integer numbers, for 0.003 Mbytes.
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P 159 blocks of mpw real(dp) numbers, for 0.079 Mbytes.
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P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 0.501 Mbytes.
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P Additional real(dp) numbers, for 0.581 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.410 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.414 Mbytes.
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P XC chain 1.188 Mbytes.
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P mkrho chain 1.213 Mbytes.
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P fourdp chain 1.211 Mbytes.
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- parallel k-point chain 1.176 Mbytes.
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P newvtr chain 1.201 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 10 : space group Cm (# 8); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10 (RF).
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intxc = 0 iscf = 7 lmnmax = 9 lnmax = 9
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mgfft = 12 mpssoang = 5 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 2 nsppol = 1
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nsym = 2 n1xccc = 0 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 10 mffmem = 1 mkmem = 3
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- mkqmem = 3 mk1mem = 3 mpw = 65
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nfft = 1728 nkpt = 3
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================================================================================
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P This job should need less than 1.343 Mbytes of memory.
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P Max. in main chain + nonlop.f + opernl.f
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P 24 blocks of mpw integer numbers, for 0.006 Mbytes.
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P 488 blocks of mpw real(dp) numbers, for 0.242 Mbytes.
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P 21 blocks of nfft real(dp) numbers, for 0.277 Mbytes.
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P Additional real(dp) numbers, for 0.580 Mbytes.
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P With residue estimated to be 0.237 Mbytes.
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P
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P Comparison of the memory needs of different chains
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P Main chain + fourwf.f 1.331 Mbytes.
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P Main chain + nonlop.f + opernl.f 1.343 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.032 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
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amu 2.08980370E+02
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ecut 2.00000000E+00 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 -1
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getwfk3 -1
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getwfk4 2
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getwfk5 2
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getwfk6 5
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getwfk7 0
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getwfk8 -1
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getwfk9 -1
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getwfk10 8
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jdtset 1 2 3 4 5 6 7 8 9 10
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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kptopt 0
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P mkmem 3
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P mkqmem 3
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P mk1mem 3
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natom 2
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nband1 5
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nband2 5
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nband3 5
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nband4 5
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nband5 10
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nband6 10
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nband7 10
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nband8 10
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nband9 10
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nband10 10
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ndtset 10
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ngfft 12 12 12
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nkpt 3
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nqpt1 0
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nqpt2 0
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nqpt3 0
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nqpt4 1
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nqpt5 0
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nqpt6 1
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nqpt7 0
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nqpt8 0
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nqpt9 0
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nqpt10 1
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nspinor1 1
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nspinor2 1
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nspinor3 1
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nspinor4 1
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nspinor5 2
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nspinor6 2
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nspinor7 2
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nspinor8 2
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nspinor9 2
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nspinor10 2
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nstep 20
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nsym 2
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 2.000000
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occ2 2.000000 2.000000 2.000000 2.000000 2.000000
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occ3 2.000000 2.000000 2.000000 2.000000 2.000000
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occ4 2.000000 2.000000 2.000000 2.000000 2.000000
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occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000
|
|
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ7 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ8 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ9 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ10 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 0
|
|
optdriver6 1
|
|
optdriver7 0
|
|
optdriver8 0
|
|
optdriver9 0
|
|
optdriver10 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 0
|
|
prtpot6 1
|
|
prtpot7 0
|
|
prtpot8 0
|
|
prtpot9 0
|
|
prtpot10 1
|
|
prtvol 10
|
|
rfatpol 1 1
|
|
rfdir 1 0 0
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 0
|
|
rfphon6 1
|
|
rfphon7 0
|
|
rfphon8 0
|
|
rfphon9 0
|
|
rfphon10 1
|
|
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
|
|
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
|
|
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
|
|
so_psp1 1
|
|
so_psp2 1
|
|
so_psp3 1
|
|
so_psp4 1
|
|
so_psp5 0
|
|
so_psp6 0
|
|
so_psp7 1
|
|
so_psp8 1
|
|
so_psp9 1
|
|
so_psp10 1
|
|
spgroup 8
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
|
|
toldfe1 0.00000000E+00 Hartree
|
|
toldfe2 0.00000000E+00 Hartree
|
|
toldfe3 0.00000000E+00 Hartree
|
|
toldfe4 1.00000000E-07 Hartree
|
|
toldfe5 0.00000000E+00 Hartree
|
|
toldfe6 1.00000000E-07 Hartree
|
|
toldfe7 0.00000000E+00 Hartree
|
|
toldfe8 0.00000000E+00 Hartree
|
|
toldfe9 0.00000000E+00 Hartree
|
|
toldfe10 1.00000000E-07 Hartree
|
|
tolvrs1 1.00000000E-16
|
|
tolvrs2 1.00000000E-16
|
|
tolvrs3 1.00000000E-16
|
|
tolvrs4 0.00000000E+00
|
|
tolvrs5 1.00000000E-16
|
|
tolvrs6 0.00000000E+00
|
|
tolvrs7 1.00000000E-16
|
|
tolvrs8 1.00000000E-16
|
|
tolvrs9 1.00000000E-16
|
|
tolvrs10 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.25000 0.25000 0.50000
|
|
xangst1 -2.6346105749E-04 -2.1064633146E-17 2.7490878086E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst2 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst3 2.6346105749E-04 -8.4392856006E-17 2.7498813106E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst4 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst5 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst6 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst7 -2.6346105749E-04 -2.1064633146E-17 2.7490878086E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst8 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst9 2.6346105749E-04 -8.4392856006E-17 2.7498813106E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst10 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xcart1 -4.9786924535E-04 -3.9806387736E-17 5.1950230734E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart2 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart3 4.9786924535E-04 -1.5947938542E-16 5.1965225750E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart4 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart5 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart6 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart7 -4.9786924535E-04 -3.9806387736E-17 5.1950230734E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart8 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart9 4.9786924535E-04 -1.5947938542E-16 5.1965225750E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart10 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xred1 2.3090000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred2 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred3 2.3110000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred4 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred5 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred6 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred7 2.3090000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred8 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred9 2.3110000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred10 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
znucl 83.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 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= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
6.95894311E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 1 by node 0
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 2 by node 0
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -10.677172041342 -1.068E+01 2.771E-04 2.719E+00
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.06028 Average Vxc (hartree)= -0.30825
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.33551 -0.14891 0.02094 0.02097 0.06028
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.27162 -0.21820 -0.06730 -0.02930 -0.00564
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.27159 -0.21824 -0.06730 -0.02929 -0.00564
|
|
|
|
ETOT 2 -10.688629387002 -1.146E-02 4.653E-09 2.242E-01
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04560 Average Vxc (hartree)= -0.30669
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34837 -0.16719 0.00942 0.00949 0.04560
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28659 -0.23463 -0.07446 -0.03812 -0.01608
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28654 -0.23471 -0.07447 -0.03809 -0.01608
|
|
|
|
ETOT 3 -10.689605870349 -9.765E-04 1.479E-05 1.672E-03
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04260 Average Vxc (hartree)= -0.30600
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35112 -0.17136 0.00712 0.00715 0.04260
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.29010 -0.23862 -0.07444 -0.03934 -0.01729
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.29007 -0.23866 -0.07443 -0.03933 -0.01729
|
|
|
|
ETOT 4 -10.689610760710 -4.890E-06 1.528E-08 2.872E-05
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04300 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35082 -0.17103 0.00734 0.00737 0.04300
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28983 -0.23833 -0.07397 -0.03905 -0.01689
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28979 -0.23838 -0.07397 -0.03904 -0.01689
|
|
|
|
ETOT 5 -10.689610820003 -5.929E-08 3.900E-10 4.360E-07
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17101 0.00734 0.00737 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28982 -0.23832 -0.07394 -0.03904 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28979 -0.23837 -0.07393 -0.03903 -0.01687
|
|
|
|
ETOT 6 -10.689610820935 -9.325E-10 5.916E-12 1.072E-08
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
ETOT 7 -10.689610820962 -2.621E-11 7.933E-14 7.280E-10
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
ETOT 8 -10.689610820964 -1.974E-12 8.155E-15 2.469E-11
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
ETOT 9 -10.689610820964 -7.283E-14 6.206E-16 6.339E-13
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
ETOT 10 -10.689610820964 5.329E-15 3.460E-17 2.129E-14
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
ETOT 11 -10.689610820964 -7.105E-15 1.230E-18 2.018E-16
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
ETOT 12 -10.689610820964 5.329E-15 1.556E-20 5.967E-19
|
|
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
|
|
At SCF step 12 vres2 = 5.97E-19 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.27906643E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.27711808E-04 sigma(3 1)= -1.64528305E-07
|
|
sigma(3 3)= 1.02430949E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: 5.329E-15, res2: 5.967E-19, residm: 1.556E-20, diffor: null, }
|
|
etotal : -1.06896108E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.30375234E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.27906643E-04, 0.00000000E+00, -1.64528305E-07, ]
|
|
- [ 0.00000000E+00, 5.27711808E-04, 0.00000000E+00, ]
|
|
- [ -1.64528305E-07, 0.00000000E+00, 1.02430949E-03, ]
|
|
pressure_GPa: -2.0398E+01
|
|
xred :
|
|
- [ 2.3090E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.37204592E-05, 6.85783637E-19, 1.01237139E-02, ]
|
|
- [ -2.37204592E-05, -6.85783637E-19, -1.01237139E-02, ]
|
|
force_length_stats: {min: 1.01237417E-02, max: 1.01237417E-02, mean: 1.01237417E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.23380468
|
|
2 2.00000 1.23383328
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.961E-22; max= 15.561E-21
|
|
0.2500 0.2500 0.2500 1 1.55613E-20 kpt; spin; max resid(k); each band:
|
|
6.55E-21 1.56E-20 9.33E-23 3.23E-22 1.35E-20
|
|
-0.2500 0.2500 0.2500 1 7.68987E-21 kpt; spin; max resid(k); each band:
|
|
5.61E-21 7.69E-21 2.19E-21 8.24E-24 5.88E-21
|
|
0.2500 -0.2500 0.2500 1 7.63762E-21 kpt; spin; max resid(k); each band:
|
|
5.51E-21 7.64E-21 1.95E-21 1.64E-22 5.32E-21
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.230900000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 7.5903E-02; max dE/dt= 7.6021E-02; dE/dt below (all hartree)
|
|
1 -0.076020717544 -0.075843571764 -0.075843571764
|
|
2 0.076020721244 0.075843576410 0.075843576410
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.00026346105749 -0.00000000000000 2.74908780855441
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00002372045923 0.00000000000000 0.01012371387053
|
|
2 -0.00002372045923 -0.00000000000000 -0.01012371387053
|
|
frms,max,avg= 5.8449450E-03 1.0123714E-02 6.333E-11 0.000E+00 -2.888E-10 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00121975495356 0.00000000000000 0.52058225439056
|
|
2 -0.00121975495356 -0.00000000000000 -0.52058225439056
|
|
frms,max,avg= 3.0055913E-01 5.2058225E-01 3.257E-09 0.000E+00 -1.485E-08 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file t02o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35081 -0.17100 0.00735 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28981 -0.23832 -0.07393 -0.03903 -0.01686
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23836 -0.07393 -0.03902 -0.01686
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 4.7067E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 4.7067E-02 at reduced coord. 0.0000 0.5000 0.0000
|
|
) Minimum= 2.4743E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.5192E-03 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.0000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78254479411771E+00
|
|
hartree : 3.97289115692339E-01
|
|
xc : -2.61264050449510E+00
|
|
Ewald energy : -1.13056929236330E+01
|
|
psp_core : 1.44126513565306E+00
|
|
local_psp : -1.95568574758758E+00
|
|
non_local_psp : 5.63309309288943E-01
|
|
total_energy : -1.06896108209637E+01
|
|
total_energy_eV : -2.90879103363252E+02
|
|
band_energy : -1.21895017669056E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.510482287340 -1.509643421858 -1.509643421858
|
|
2 1.510482287340 1.509643421858 1.509643421858
|
|
nonlocal contribution to red. grads
|
|
1 -0.029534475059 -0.029598912501 -0.029598912501
|
|
2 0.029534477809 0.029598915571 0.029598915571
|
|
local psp contribution to red. grads
|
|
1 1.463996044829 1.463398762550 1.463398762550
|
|
2 -1.463996043775 -1.463398760865 -1.463398760865
|
|
residual contribution to red. grads
|
|
1 0.000000000025 0.000000000044 0.000000000044
|
|
2 -0.000000000129 -0.000000000154 -0.000000000154
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.27906643E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.27711808E-04 sigma(3 1)= -1.64528305E-07
|
|
sigma(3 3)= 1.02430949E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0398E+01 GPa]
|
|
- sigma(1 1)= 1.55315471E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.55258148E+01 sigma(3 1)= -4.84058904E-03
|
|
- sigma(3 3)= 3.01362205E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS1_WFK
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 1 by node 0
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 2 by node 0
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -10.689618298053 -1.069E+01 1.486E-13 2.062E-05
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04305 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17104 0.00739 0.00741 0.04305
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28975 -0.23834 -0.07394 -0.03899 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28976 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
ETOT 2 -10.689618410232 -1.122E-07 2.385E-14 2.077E-07
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
ETOT 3 -10.689618411205 -9.730E-10 2.357E-11 9.408E-09
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
ETOT 4 -10.689618411246 -4.079E-11 7.068E-13 4.604E-10
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
ETOT 5 -10.689618411248 -1.810E-12 2.624E-14 1.279E-11
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
ETOT 6 -10.689618411248 -3.375E-14 2.581E-16 7.347E-13
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
ETOT 7 -10.689618411248 -3.553E-15 9.297E-18 7.217E-15
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
ETOT 8 -10.689618411248 1.776E-15 1.157E-19 7.906E-17
|
|
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
|
|
At SCF step 8 vres2 = 7.91E-17 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.28010518E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.28010518E-04 sigma(3 1)= 2.14667851E-13
|
|
sigma(3 3)= 1.02442017E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: 1.776E-15, res2: 7.906E-17, residm: 1.157E-19, diffor: null, }
|
|
etotal : -1.06896184E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.30356437E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.28010518E-04, 0.00000000E+00, 2.14667851E-13, ]
|
|
- [ 0.00000000E+00, 5.28010518E-04, 0.00000000E+00, ]
|
|
- [ 2.14667851E-13, 0.00000000E+00, 1.02442017E-03, ]
|
|
pressure_GPa: -2.0403E+01
|
|
xred :
|
|
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.20987976E-11, -1.96119678E-19, 1.01080304E-02, ]
|
|
- [ -4.20987976E-11, 1.96119678E-19, -1.01080304E-02, ]
|
|
force_length_stats: {min: 1.01080304E-02, max: 1.01080304E-02, mean: 1.01080304E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.23380260
|
|
2 2.00000 1.23380260
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.448E-21; max= 11.571E-20
|
|
0.2500 0.2500 0.2500 1 7.67241E-20 kpt; spin; max resid(k); each band:
|
|
4.63E-20 3.55E-20 7.80E-21 4.51E-22 7.67E-20
|
|
-0.2500 0.2500 0.2500 1 1.15709E-19 kpt; spin; max resid(k); each band:
|
|
1.47E-20 1.29E-20 1.16E-19 1.35E-22 9.48E-20
|
|
0.2500 -0.2500 0.2500 1 9.70703E-20 kpt; spin; max resid(k); each band:
|
|
1.92E-20 2.69E-20 9.71E-20 8.89E-21 7.95E-20
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.231000000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 7.5785E-02; max dE/dt= 7.5785E-02; dE/dt below (all hartree)
|
|
1 -0.075785035998 -0.075785035699 -0.075785035699
|
|
2 0.075785035991 0.075785035660 0.075785035660
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 2.74948455957311
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000004210 -0.00000000000000 0.01010803042703
|
|
2 -0.00000000004210 0.00000000000000 -0.01010803042703
|
|
frms,max,avg= 5.8358741E-03 1.0108030E-02 -2.107E-12 0.000E+00 1.903E-12 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000216481 -0.00000000000000 0.51977577936753
|
|
2 -0.00000000216481 0.00000000000000 -0.51977577936753
|
|
frms,max,avg= 3.0009269E-01 5.1977578E-01 -1.083E-10 0.000E+00 9.788E-11 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file t02o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35078 -0.17103 0.00738 0.00738 0.04304
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28978 -0.23834 -0.07394 -0.03901 -0.01687
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 4.7051E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 4.7051E-02 at reduced coord. 0.0000 0.5000 0.0000
|
|
) Minimum= 2.4740E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.5187E-03 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.0000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78249231939061E+00
|
|
hartree : 3.97190957231517E-01
|
|
xc : -2.61261807862644E+00
|
|
Ewald energy : -1.13058438878511E+01
|
|
psp_core : 1.44126513565306E+00
|
|
local_psp : -1.95539062759238E+00
|
|
non_local_psp : 5.63285770546996E-01
|
|
total_energy : -1.06896184112477E+01
|
|
total_energy_eV : -2.90879309905385E+02
|
|
band_energy : -1.21889787987893E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.508802021840 -1.508802021840 -1.508802021840
|
|
2 1.508802021840 1.508802021840 1.508802021840
|
|
nonlocal contribution to red. grads
|
|
1 -0.029536765812 -0.029536765526 -0.029536765526
|
|
2 0.029536766075 0.029536765828 0.029536765828
|
|
local psp contribution to red. grads
|
|
1 1.462553751665 1.462553751296 1.462553751296
|
|
2 -1.462553749914 -1.462553750937 -1.462553750937
|
|
residual contribution to red. grads
|
|
1 -0.000000000012 0.000000000371 0.000000000371
|
|
2 -0.000000002011 -0.000000001070 -0.000000001070
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.28010518E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.28010518E-04 sigma(3 1)= 2.14667851E-13
|
|
sigma(3 3)= 1.02442017E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0403E+01 GPa]
|
|
- sigma(1 1)= 1.55346032E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.55346032E+01 sigma(3 1)= 6.31574518E-09
|
|
- sigma(3 3)= 3.01394769E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS2_WFK
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 1 by node 0
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 2 by node 0
|
|
P newkpt: treating 5 bands with npw= 65 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -10.689625864761 -1.069E+01 1.008E-13 2.063E-05
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04305 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35074 -0.17107 0.00740 0.00745 0.04305
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28971 -0.23836 -0.07395 -0.03896 -0.01689
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28976 -0.23830 -0.07395 -0.03898 -0.01689
|
|
|
|
ETOT 2 -10.689625976970 -1.122E-07 2.384E-14 2.076E-07
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17106 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23831 -0.07395 -0.03899 -0.01688
|
|
|
|
ETOT 3 -10.689625977943 -9.726E-10 2.356E-11 9.407E-09
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
ETOT 4 -10.689625977983 -4.080E-11 7.068E-13 4.606E-10
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
ETOT 5 -10.689625977985 -1.796E-12 2.626E-14 1.280E-11
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
ETOT 6 -10.689625977985 -3.730E-14 2.584E-16 7.353E-13
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
ETOT 7 -10.689625977985 -3.553E-15 9.306E-18 7.221E-15
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
ETOT 8 -10.689625977985 1.776E-15 1.157E-19 7.919E-17
|
|
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
|
|
At SCF step 8 vres2 = 7.92E-17 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.28114229E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.28308786E-04 sigma(3 1)= 1.64380796E-07
|
|
sigma(3 3)= 1.02453090E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: 1.776E-15, res2: 7.919E-17, residm: 1.157E-19, diffor: null, }
|
|
etotal : -1.06896260E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.30337490E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.28114229E-04, 0.00000000E+00, 1.64380796E-07, ]
|
|
- [ 0.00000000E+00, 5.28308786E-04, 0.00000000E+00, ]
|
|
- [ 1.64380796E-07, 0.00000000E+00, 1.02453090E-03, ]
|
|
pressure_GPa: -2.0408E+01
|
|
xred :
|
|
- [ 2.3110E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.36760418E-05, 4.14498095E-19, 1.00923752E-02, ]
|
|
- [ 2.36760418E-05, -4.14498095E-19, -1.00923752E-02, ]
|
|
force_length_stats: {min: 1.00924029E-02, max: 1.00924029E-02, mean: 1.00924029E-02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.23380040
|
|
2 2.00000 1.23377195
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 42.494E-21; max= 11.572E-20
|
|
0.2500 0.2500 0.2500 1 7.67258E-20 kpt; spin; max resid(k); each band:
|
|
4.63E-20 3.56E-20 7.80E-21 1.09E-21 7.67E-20
|
|
-0.2500 0.2500 0.2500 1 1.15721E-19 kpt; spin; max resid(k); each band:
|
|
1.47E-20 1.29E-20 1.16E-19 1.35E-22 9.48E-20
|
|
0.2500 -0.2500 0.2500 1 9.70861E-20 kpt; spin; max resid(k); each band:
|
|
1.92E-20 2.70E-20 9.71E-20 8.87E-21 7.95E-20
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.231100000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 7.5668E-02; max dE/dt= 7.5727E-02; dE/dt below (all hartree)
|
|
1 -0.075549786571 -0.075726600685 -0.075726600685
|
|
2 0.075549782828 0.075726595906 0.075726595906
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00026346105749 -0.00000000000000 2.74988131059181
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00002367604181 0.00000000000000 0.01009237517736
|
|
2 0.00002367604181 -0.00000000000000 -0.01009237517736
|
|
frms,max,avg= 5.8268516E-03 1.0092375E-02 -6.925E-11 0.000E+00 2.957E-10 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00121747091828 0.00000000000000 0.51897075413009
|
|
2 0.00121747091828 -0.00000000000000 -0.51897075413009
|
|
frms,max,avg= 2.9962873E-01 5.1897075E-01 -3.561E-09 0.000E+00 1.520E-08 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file t02o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04303 Average Vxc (hartree)= -0.30594
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.35076 -0.17105 0.00738 0.00742 0.04303
|
|
kpt# 2, nband= 5, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28974 -0.23836 -0.07394 -0.03898 -0.01688
|
|
kpt# 3, nband= 5, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28977 -0.23832 -0.07394 -0.03899 -0.01688
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 4.7053E-02 at reduced coord. 0.5000 0.0000 0.0000
|
|
)Next maximum= 4.7035E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 2.4737E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.5183E-03 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.0000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78243989459619E+00
|
|
hartree : 3.97092881376245E-01
|
|
xc : -2.61259567104186E+00
|
|
Ewald energy : -1.13059946840271E+01
|
|
psp_core : 1.44126513565306E+00
|
|
local_psp : -1.95509579308388E+00
|
|
non_local_psp : 5.63262258542176E-01
|
|
total_energy : -1.06896259779852E+01
|
|
total_energy_eV : -2.90879515806782E+02
|
|
band_energy : -1.21884565101736E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.507121447287 -1.507960165604 -1.507960165604
|
|
2 1.507121447287 1.507960165604 1.507960165604
|
|
nonlocal contribution to red. grads
|
|
1 -0.029539141115 -0.029474639474 -0.029474639474
|
|
2 0.029539138568 0.029474636605 0.029474636605
|
|
local psp contribution to red. grads
|
|
1 1.461110801845 1.461708204022 1.461708204022
|
|
2 -1.461110801016 -1.461708205231 -1.461708205231
|
|
residual contribution to red. grads
|
|
1 -0.000000000013 0.000000000371 0.000000000371
|
|
2 -0.000000002012 -0.000000001071 -0.000000001071
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.28114229E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.28308786E-04 sigma(3 1)= 1.64380796E-07
|
|
sigma(3 3)= 1.02453090E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0408E+01 GPa]
|
|
- sigma(1 1)= 1.55376544E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.55433785E+01 sigma(3 1)= 4.83624917E-03
|
|
- sigma(3 3)= 3.01427346E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 24.636810275075 -4.171E+01 6.108E-02 2.044E+03
|
|
|
|
ETOT 2 2.5562938726769 -2.208E+01 5.322E-03 2.103E+01
|
|
|
|
ETOT 3 2.3616814617175 -1.946E-01 5.818E-05 8.138E-01
|
|
|
|
ETOT 4 2.3549777639122 -6.704E-03 1.237E-06 4.025E-02
|
|
|
|
ETOT 5 2.3546652046354 -3.126E-04 1.086E-07 1.260E-03
|
|
|
|
ETOT 6 2.3546583154740 -6.889E-06 1.929E-09 7.165E-05
|
|
|
|
ETOT 7 2.3546579160300 -3.994E-07 2.855E-10 9.646E-07
|
|
|
|
ETOT 8 2.3546579103824 -5.648E-09 2.885E-12 1.834E-08
|
|
|
|
ETOT 9 2.3546579102759 -1.065E-10 1.070E-13 2.267E-10
|
|
|
|
At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.065E-10 < toldfe= 1.000E-07
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.665E-15; max= 10.700E-14
|
|
0.2500 0.2500 0.2500 1 1.07001E-13 kpt; spin; max resid(k); each band:
|
|
1.03E-14 5.42E-15 3.61E-15 8.29E-15 1.07E-13
|
|
-0.2500 0.2500 0.2500 1 1.23332E-14 kpt; spin; max resid(k); each band:
|
|
1.23E-14 9.09E-15 9.70E-15 5.98E-15 9.83E-15
|
|
0.2500 -0.2500 0.2500 1 2.13233E-14 kpt; spin; max resid(k); each band:
|
|
1.21E-14 4.90E-15 2.13E-14 8.51E-15 6.53E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.88902643E+01 eigvalue= 4.57351885E+00 local= -3.75789464E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -9.97378322E+01 Hartree= 2.05605405E+01 xc= -7.73947549E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.52882983E+01 enl1= -2.82505656E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -6.39941977E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.54427007E+01 fr.nonlo= 1.41019540E+01 Ewald= 1.68042009E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2354657910E+01 Ha. Also 2DEtotal= 0.640735002555E+02 eV
|
|
(2DErelax= -6.3994197655E+01 Ha. 2DEnonrelax= 6.6348855566E+01 Ha)
|
|
( non-var. 2DEtotal : 2.3546566730E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
Ewald part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 16.8042009016 0.0000000000
|
|
|
|
2 1 1 1 8.4162816063 0.0000000000
|
|
|
|
3 1 1 1 8.4162816063 -0.0000000000
|
|
|
|
1 2 1 1 -16.8042009016 -0.0000000000
|
|
|
|
2 2 1 1 -8.4162816063 -0.0000000000
|
|
|
|
3 2 1 1 -8.4162816063 -0.0000000000
|
|
|
|
Frozen wf local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 35.4427007036 0.0000000000
|
|
|
|
2 1 1 1 20.0323800168 0.0000000000
|
|
|
|
3 1 1 1 20.0323800168 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf non-local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 14.1019539604 0.0000000000
|
|
|
|
2 1 1 1 7.2080335519 0.0000000000
|
|
|
|
3 1 1 1 7.2080335519 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (1) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (2) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Non-stationary local part of the 2-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -49.8689160752 0.0000000000
|
|
|
|
2 1 1 1 -28.4851712854 0.0000000000
|
|
|
|
3 1 1 1 -28.4851712854 0.0000000000
|
|
|
|
1 2 1 1 14.4262101811 0.0000000000
|
|
|
|
2 2 1 1 8.4527770535 0.0000000000
|
|
|
|
3 2 1 1 8.4527770535 0.0000000000
|
|
|
|
Non-stationary non-local part of the 2nd-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -14.1252828175 0.0930610015
|
|
|
|
2 1 1 1 -6.5866682111 0.2268964679
|
|
|
|
3 1 1 1 -6.5866682111 0.2268964679
|
|
|
|
1 2 1 1 0.0233009866 0.7757231282
|
|
|
|
2 2 1 1 -0.6213964108 0.6447014372
|
|
|
|
3 2 1 1 -0.6213964108 0.6447014372
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.3546566730 0.0000000000
|
|
1 1 2 1 0.5848556784 0.0000000000
|
|
1 1 3 1 0.5848556784 0.0000000000
|
|
1 1 1 2 -2.3546897338 0.0000000000
|
|
1 1 2 2 -0.5849009636 0.0000000000
|
|
1 1 3 2 -0.5849009636 0.0000000000
|
|
|
|
2 1 1 1 0.5848556784 0.0000000000
|
|
|
|
3 1 1 1 0.5848556784 0.0000000000
|
|
|
|
1 2 1 1 -2.3546897338 -0.0000000000
|
|
|
|
2 2 1 1 -0.5849009636 -0.0000000000
|
|
|
|
3 2 1 1 -0.5849009636 -0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 5, }
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dimensions: {natom: 2, nkpt: 3, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
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cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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|
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
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R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
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R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
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Unit cell volume ucvol= 4.8283574E+02 bohr^3
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Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
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ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
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--------------------------------------------------------------------------------
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-inwffil : will read wavefunctions from disk file t02o_DS2_WFK
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- newkpt: read input wf with ikpt,npw= 1 65, make ikpt,npw= 1 65
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- newkpt: read input wf with ikpt,npw= 2 65, make ikpt,npw= 2 65
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- newkpt: read input wf with ikpt,npw= 3 65, make ikpt,npw= 3 65
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_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 5, }
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solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
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tolerances: {tolvrs: 1.00E-16, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -10.689618411248 -1.069E+01 2.462E-25 8.983E-18
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prteigrs : about to open file t02o_DS5_EIG
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Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
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Eigenvalues (hartree) for nkpt= 3 k points:
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kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
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-0.35078 -0.35078 -0.17103 -0.17103 0.00738 0.00738 0.00738 0.00738
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0.04304 0.04304
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kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
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-0.28978 -0.28978 -0.23834 -0.23834 -0.07394 -0.07394 -0.03901 -0.03901
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-0.01687 -0.01687
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kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
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-0.28978 -0.28978 -0.23834 -0.23834 -0.07394 -0.07394 -0.03901 -0.03901
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-0.01687 -0.01687
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At SCF step 1 vres2 = 8.98E-18 < tolvrs= 1.00E-16 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 5.28010518E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 5.28010518E-04 sigma(3 1)= -3.08388691E-14
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sigma(3 3)= 1.02442017E-03 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 5, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 4.9786925, 0.0000000, 7.4975077, ]
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- [ -2.4893462, 4.3116741, 7.4975077, ]
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- [ -2.4893462, -4.3116741, 7.4975077, ]
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lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
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lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
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lattice_volume: 4.8283574E+02
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convergence: {deltae: -1.069E+01, res2: 8.983E-18, residm: 2.462E-25, diffor: null, }
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etotal : -1.06896184E+01
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entropy : 0.00000000E+00
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fermie : 4.30356437E-02
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 5.28010518E-04, 0.00000000E+00, -3.08388691E-14, ]
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- [ 0.00000000E+00, 5.28010518E-04, 0.00000000E+00, ]
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- [ -3.08388691E-14, 0.00000000E+00, 1.02442017E-03, ]
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pressure_GPa: -2.0403E+01
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xred :
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- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
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- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
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cartesian_forces: # hartree/bohr
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- [ -4.27092403E-12, -5.26704756E-19, 1.01080303E-02, ]
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- [ 4.27092403E-12, 5.26704756E-19, -1.01080303E-02, ]
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force_length_stats: {min: 1.01080303E-02, max: 1.01080303E-02, mean: 1.01080303E-02, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 1.23380260
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2 2.00000 1.23380260
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 19.253E-27; max= 24.622E-26
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0.2500 0.2500 0.2500 1 2.46218E-25 kpt; spin; max resid(k); each band:
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7.93E-28 7.94E-28 8.12E-28 8.12E-28 5.45E-27 5.45E-27 1.38E-26 1.38E-26
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2.46E-25 2.46E-25
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-0.2500 0.2500 0.2500 1 5.04932E-27 kpt; spin; max resid(k); each band:
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1.82E-28 1.81E-28 2.06E-27 2.06E-27 2.46E-28 2.46E-28 2.60E-30 2.58E-30
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5.05E-27 5.05E-27
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0.2500 -0.2500 0.2500 1 1.08137E-26 kpt; spin; max resid(k); each band:
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1.01E-28 1.00E-28 5.97E-28 5.97E-28 1.08E-26 1.08E-26 7.43E-28 7.44E-28
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1.96E-27 1.96E-27
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reduced coordinates (array xred) for 2 atoms
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0.231000000000 0.231000000000 0.231000000000
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-0.231000000000 -0.231000000000 -0.231000000000
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rms dE/dt= 7.5785E-02; max dE/dt= 7.5785E-02; dE/dt below (all hartree)
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1 -0.075785035129 -0.075785035147 -0.075785035147
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2 0.075785035088 0.075785035135 0.075785035135
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cartesian coordinates (angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 2.74948455957311
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2 0.00000000000000 0.00000000000000 -2.74948455957311
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000427 -0.00000000000000 0.01010803033972
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2 0.00000000000427 0.00000000000000 -0.01010803033972
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frms,max,avg= 5.8358740E-03 1.0108030E-02 1.950E-12 0.000E+00 1.436E-12 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000021962 -0.00000000000000 0.51977577487788
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2 0.00000000021962 0.00000000000000 -0.51977577487788
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frms,max,avg= 3.0009268E-01 5.1977577E-01 1.003E-10 0.000E+00 7.383E-11 e/A
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length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
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= 4.762594877310 4.762594877310 4.762594877310 angstroms
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prteigrs : about to open file t02o_DS5_EIG
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Fermi (or HOMO) energy (hartree) = 0.04304 Average Vxc (hartree)= -0.30593
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Eigenvalues (hartree) for nkpt= 3 k points:
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kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
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-0.35078 -0.35078 -0.17103 -0.17103 0.00738 0.00738 0.00738 0.00738
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0.04304 0.04304
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kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
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-0.28978 -0.28978 -0.23834 -0.23834 -0.07394 -0.07394 -0.03901 -0.03901
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-0.01687 -0.01687
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kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
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-0.28978 -0.28978 -0.23834 -0.23834 -0.07394 -0.07394 -0.03901 -0.03901
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-0.01687 -0.01687
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Total charge density [el/Bohr^3]
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) Maximum= 4.7051E-02 at reduced coord. 0.0000 0.0000 0.5000
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)Next maximum= 4.7051E-02 at reduced coord. 0.0000 0.5000 0.0000
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) Minimum= 2.4740E-03 at reduced coord. 0.5000 0.5000 0.5000
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)Next minimum= 2.5187E-03 at reduced coord. 0.0000 0.0000 0.0000
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Integrated= 1.0000E+01
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|
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--- !EnergyTerms
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iteration_state : {dtset: 5, }
|
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comment : Components of total free energy in Hartree
|
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kinetic : 2.78249231952363E+00
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hartree : 3.97190957400051E-01
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xc : -2.61261807867083E+00
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Ewald energy : -1.13058438878511E+01
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psp_core : 1.44126513565306E+00
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local_psp : -1.95539062796530E+00
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non_local_psp : 5.63285770662759E-01
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total_energy : -1.06896184112477E+01
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total_energy_eV : -2.90879309905385E+02
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band_energy : -1.21889788007196E+00
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...
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===> extra information on forces <===
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ewald contribution to reduced grads
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1 -1.508802021840 -1.508802021840 -1.508802021840
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2 1.508802021840 1.508802021840 1.508802021840
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nonlocal contribution to red. grads
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1 -0.029536765797 -0.029536765867 -0.029536765867
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2 0.029536766132 0.029536765962 0.029536765962
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local psp contribution to red. grads
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1 1.462553752908 1.462553753055 1.462553753055
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2 -1.462553753799 -1.462553753271 -1.462553753271
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residual contribution to red. grads
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1 -0.000000000401 -0.000000000495 -0.000000000495
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2 0.000000000915 0.000000000604 0.000000000604
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 5.28010518E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 5.28010518E-04 sigma(3 1)= -3.08388691E-14
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sigma(3 3)= 1.02442017E-03 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= -2.0403E+01 GPa]
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- sigma(1 1)= 1.55346032E+01 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= 1.55346032E+01 sigma(3 1)= -9.07310701E-10
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- sigma(3 3)= 3.01394768E+01 sigma(2 1)= 0.00000000E+00
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================================================================================
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== DATASET 6 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
|
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iteration_state: {dtset: 6, }
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dimensions: {natom: 2, nkpt: 3, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
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cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 1, rfphon: 1, }
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...
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mkfilename : getwfk/=0, take file _WFK from output of DATASET 5.
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|
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Exchange-correlation functional for the present dataset will be:
|
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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|
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
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R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
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R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
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R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
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Unit cell volume ucvol= 4.8283574E+02 bohr^3
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Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
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setup1 : take into account q-point for computing boxcut.
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|
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
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ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
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--------------------------------------------------------------------------------
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==> initialize data related to q vector <==
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The list of irreducible perturbations for this q vector is:
|
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1) idir= 1 ipert= 1
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================================================================================
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--------------------------------------------------------------------------------
|
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Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
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Perturbation : displacement of atom 1 along direction 1
|
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Found 2 symmetries that leave the perturbation invariant.
|
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symkpt : not enough symmetry to change the number of k points.
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|
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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|
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Initialisation of the first-order wave-functions :
|
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ireadwf= 0
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|
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--- !BeginCycle
|
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iteration_state: {dtset: 6, }
|
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solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
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tolerances: {toldfe: 1.00E-07, }
|
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...
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|
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iter 2DEtotal(Ha) deltaE(Ha) residm vres2
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|
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-ETOT 1 24.631293474000 -4.172E+01 6.108E-02 2.043E+03
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|
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ETOT 2 2.5574023396104 -2.207E+01 5.323E-03 2.113E+01
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|
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ETOT 3 2.3617355148941 -1.957E-01 5.825E-05 8.182E-01
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ETOT 4 2.3549801812310 -6.755E-03 1.248E-06 4.059E-02
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|
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ETOT 5 2.3546652481144 -3.149E-04 1.094E-07 1.269E-03
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|
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ETOT 6 2.3546583191329 -6.929E-06 1.941E-09 7.204E-05
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|
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ETOT 7 2.3546579175205 -4.016E-07 2.872E-10 9.592E-07
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|
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ETOT 8 2.3546579118966 -5.624E-09 2.856E-12 1.822E-08
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|
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ETOT 9 2.3546579117909 -1.057E-10 1.070E-13 2.251E-10
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|
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At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.057E-10 < toldfe= 1.000E-07
|
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================================================================================
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|
|
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----iterations are completed or convergence reached----
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|
|
|
Mean square residual over all n,k,spin= 15.607E-15; max= 10.698E-14
|
|
0.2500 0.2500 0.2500 1 1.06979E-13 kpt; spin; max resid(k); each band:
|
|
1.03E-14 1.03E-14 5.39E-15 5.39E-15 3.56E-15 3.56E-15 8.17E-15 8.17E-15
|
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1.07E-13 1.07E-13
|
|
-0.2500 0.2500 0.2500 1 1.23191E-14 kpt; spin; max resid(k); each band:
|
|
1.23E-14 1.23E-14 9.06E-15 9.06E-15 9.53E-15 9.53E-15 5.96E-15 5.96E-15
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9.81E-15 9.81E-15
|
|
0.2500 -0.2500 0.2500 1 2.10893E-14 kpt; spin; max resid(k); each band:
|
|
1.21E-14 1.21E-14 4.89E-15 4.89E-15 2.11E-14 2.11E-14 8.43E-15 8.43E-15
|
|
6.48E-15 6.48E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.88902644E+01 eigvalue= 4.57351885E+00 local= -3.75789464E+01
|
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4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -9.97378322E+01 Hartree= 2.05605406E+01 xc= -7.73947550E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.52882983E+01 enl1= -2.82505656E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -6.39941977E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.54427007E+01 fr.nonlo= 1.41019540E+01 Ewald= 1.68042009E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2354657912E+01 Ha. Also 2DEtotal= 0.640735002967E+02 eV
|
|
(2DErelax= -6.3994197651E+01 Ha. 2DEnonrelax= 6.6348855562E+01 Ha)
|
|
( non-var. 2DEtotal : 2.3546566451E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
Ewald part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 16.8042009016 0.0000000000
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|
|
2 1 1 1 8.4162816063 0.0000000000
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|
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3 1 1 1 8.4162816063 -0.0000000000
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|
|
|
1 2 1 1 -16.8042009016 -0.0000000000
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|
|
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2 2 1 1 -8.4162816063 -0.0000000000
|
|
|
|
3 2 1 1 -8.4162816063 -0.0000000000
|
|
|
|
Frozen wf local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 35.4427007029 0.0000000000
|
|
|
|
2 1 1 1 20.0323800217 0.0000000000
|
|
|
|
3 1 1 1 20.0323800217 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf non-local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 14.1019539580 0.0000000000
|
|
|
|
2 1 1 1 7.2080335495 0.0000000000
|
|
|
|
3 1 1 1 7.2080335495 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (1) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (2) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Non-stationary local part of the 2-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -49.8689161089 0.0000000000
|
|
|
|
2 1 1 1 -28.4851712995 0.0000000000
|
|
|
|
3 1 1 1 -28.4851712995 0.0000000000
|
|
|
|
1 2 1 1 14.4262101810 0.0000000000
|
|
|
|
2 2 1 1 8.4527770656 0.0000000000
|
|
|
|
3 2 1 1 8.4527770656 0.0000000000
|
|
|
|
Non-stationary non-local part of the 2nd-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -14.1252828084 0.0930610017
|
|
|
|
2 1 1 1 -6.5866682068 0.2268964667
|
|
|
|
3 1 1 1 -6.5866682068 0.2268964667
|
|
|
|
1 2 1 1 0.0233009832 0.7757231281
|
|
|
|
2 2 1 1 -0.6213964149 0.6447014380
|
|
|
|
3 2 1 1 -0.6213964149 0.6447014380
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.3546566451 0.0000000000
|
|
1 1 2 1 0.5848556712 0.0000000000
|
|
1 1 3 1 0.5848556712 0.0000000000
|
|
1 1 1 2 -2.3546897374 0.0000000000
|
|
1 1 2 2 -0.5849009557 0.0000000000
|
|
1 1 3 2 -0.5849009557 0.0000000000
|
|
|
|
2 1 1 1 0.5848556712 0.0000000000
|
|
|
|
3 1 1 1 0.5848556712 0.0000000000
|
|
|
|
1 2 1 1 -2.3546897374 -0.0000000000
|
|
|
|
2 2 1 1 -0.5849009557 -0.0000000000
|
|
|
|
3 2 1 1 -0.5849009557 -0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 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= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
spin-orbit 1 -0.053970 0.704109
|
|
spin-orbit 2 0.258197
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -10.730314635297 -1.073E+01 5.672E-04 2.351E+00
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.05644 Average Vxc (hartree)= -0.30749
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.33567 -0.33565 -0.15219 -0.15203 -0.02545 -0.02535 0.04876 0.04936
|
|
0.05497 0.05644
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.27212 -0.27207 -0.21942 -0.21941 -0.07554 -0.07553 -0.05144 -0.05143
|
|
0.00481 0.00482
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.27208 -0.27183 -0.21945 -0.21934 -0.07554 -0.07541 -0.05143 -0.05137
|
|
0.00481 0.00485
|
|
|
|
ETOT 2 -10.742447409124 -1.213E-02 1.451E-06 1.771E-01
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04229 Average Vxc (hartree)= -0.30588
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34647 -0.34647 -0.16911 -0.16909 -0.03931 -0.03928 0.04041 0.04041
|
|
0.04218 0.04229
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28480 -0.28479 -0.23398 -0.23396 -0.08327 -0.08323 -0.06205 -0.06200
|
|
-0.00242 -0.00241
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28494 -0.28493 -0.23376 -0.23373 -0.08334 -0.08324 -0.06214 -0.06200
|
|
-0.00246 -0.00240
|
|
|
|
ETOT 3 -10.743260963353 -8.136E-04 6.896E-06 1.822E-03
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.03977 Average Vxc (hartree)= -0.30523
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34838 -0.34838 -0.17271 -0.17271 -0.04219 -0.04218 0.03943 0.03943
|
|
0.03976 0.03977
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28754 -0.28754 -0.23684 -0.23684 -0.08365 -0.08363 -0.06376 -0.06374
|
|
-0.00274 -0.00274
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28749 -0.28748 -0.23692 -0.23692 -0.08365 -0.08364 -0.06374 -0.06372
|
|
-0.00273 -0.00273
|
|
|
|
ETOT 4 -10.743266729898 -5.767E-06 5.486E-08 4.772E-05
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04000 Average Vxc (hartree)= -0.30517
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34816 -0.34816 -0.17238 -0.17238 -0.04202 -0.04201 0.03961 0.03961
|
|
0.04000 0.04000
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28732 -0.28732 -0.23664 -0.23664 -0.08322 -0.08321 -0.06348 -0.06347
|
|
-0.00237 -0.00237
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28729 -0.28729 -0.23669 -0.23669 -0.08322 -0.08322 -0.06347 -0.06346
|
|
-0.00237 -0.00237
|
|
|
|
ETOT 5 -10.743266938114 -2.082E-07 3.336E-09 8.752E-07
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34815 -0.34815 -0.17239 -0.17239 -0.04202 -0.04202 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28732 -0.28732 -0.23664 -0.23664 -0.08320 -0.08320 -0.06348 -0.06347
|
|
-0.00236 -0.00236
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00236 -0.00236
|
|
|
|
ETOT 6 -10.743266945085 -6.972E-09 3.128E-10 3.277E-08
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 7 -10.743266945548 -4.622E-10 1.612E-11 1.276E-09
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 8 -10.743266945578 -3.083E-11 9.615E-13 4.236E-11
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 9 -10.743266945580 -1.570E-12 8.297E-14 9.598E-12
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 10 -10.743266945580 -1.528E-13 2.542E-15 3.899E-13
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 11 -10.743266945580 1.776E-15 1.804E-16 1.870E-14
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 12 -10.743266945580 0.000E+00 1.451E-18 1.434E-16
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 13 -10.743266945580 1.776E-15 5.300E-20 1.303E-17
|
|
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
At SCF step 13 vres2 = 1.30E-17 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12809415E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12694299E-04 sigma(3 1)= -1.37660479E-07
|
|
sigma(3 3)= 1.03855585E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: 1.776E-15, res2: 1.303E-17, residm: 5.300E-20, diffor: null, }
|
|
etotal : -1.07432669E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.00335063E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.12809415E-04, 0.00000000E+00, -1.37660479E-07, ]
|
|
- [ 0.00000000E+00, 5.12694299E-04, 0.00000000E+00, ]
|
|
- [ -1.37660479E-07, 0.00000000E+00, 1.03855585E-03, ]
|
|
pressure_GPa: -2.0242E+01
|
|
xred :
|
|
- [ 2.3090E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.99001490E-05, -2.32639233E-20, 3.53099218E-03, ]
|
|
- [ -1.99001490E-05, 2.32639233E-20, -3.53099218E-03, ]
|
|
force_length_stats: {min: 3.53104826E-03, max: 3.53104826E-03, mean: 3.53104826E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26954517
|
|
2 2.00000 1.26957737
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 53.958E-22; max= 53.001E-21
|
|
0.2500 0.2500 0.2500 1 5.30013E-20 kpt; spin; max resid(k); each band:
|
|
3.00E-21 3.70E-21 2.88E-21 3.25E-21 6.56E-22 1.51E-21 1.76E-20 1.57E-20
|
|
1.16E-20 5.30E-20
|
|
-0.2500 0.2500 0.2500 1 3.84009E-21 kpt; spin; max resid(k); each band:
|
|
3.34E-21 3.84E-21 2.39E-21 3.17E-21 1.84E-21 2.32E-21 8.54E-22 1.22E-21
|
|
1.77E-21 2.26E-21
|
|
0.2500 -0.2500 0.2500 1 3.44617E-21 kpt; spin; max resid(k); each band:
|
|
2.80E-21 3.39E-21 2.53E-21 3.45E-21 3.08E-21 3.32E-21 1.28E-21 1.97E-21
|
|
1.76E-21 2.31E-21
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.230900000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 2.6474E-02; max dE/dt= 2.6573E-02; dE/dt below (all hartree)
|
|
1 -0.026572714175 -0.026424098405 -0.026424098405
|
|
2 0.026572721319 0.026424106924 0.026424106924
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.00026346105749 -0.00000000000000 2.74908780855441
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00001990014902 -0.00000000000000 0.00353099218370
|
|
2 -0.00001990014902 0.00000000000000 -0.00353099218370
|
|
frms,max,avg= 2.0386517E-03 3.5309922E-03 9.213E-11 0.000E+00 -5.375E-10 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00102330672060 -0.00000000000000 0.18157090320134
|
|
2 -0.00102330672060 0.00000000000000 -0.18157090320134
|
|
frms,max,avg= 1.0483167E-01 1.8157090E-01 4.737E-09 0.000E+00 -2.764E-08 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file t02o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04003 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34814 -0.34814 -0.17238 -0.17238 -0.04201 -0.04201 0.03961 0.03961
|
|
0.04003 0.04003
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28731 -0.28731 -0.23663 -0.23663 -0.08320 -0.08320 -0.06347 -0.06347
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28728 -0.28728 -0.23668 -0.23668 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 4.5752E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 4.5752E-02 at reduced coord. 0.0000 0.5000 0.0000
|
|
) Minimum= 2.3192E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.3807E-03 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.0000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.88799619183188E+00
|
|
hartree : 4.21820428014545E-01
|
|
xc : -2.62160636291047E+00
|
|
Ewald energy : -1.13056929236330E+01
|
|
psp_core : 1.44126513565306E+00
|
|
local_psp : -2.04105124139121E+00
|
|
non_local_psp : 4.74001826855133E-01
|
|
total_energy : -1.07432669455801E+01
|
|
total_energy_eV : -2.92339160766629E+02
|
|
band_energy : -1.25089342235642E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.510482287340 -1.509643421858 -1.509643421858
|
|
2 1.510482287340 1.509643421858 1.509643421858
|
|
nonlocal contribution to red. grads
|
|
1 -0.049910869875 -0.050004218951 -0.050004218951
|
|
2 0.049910875276 0.050004224913 0.050004224913
|
|
local psp contribution to red. grads
|
|
1 1.533820443523 1.533223542869 1.533223542869
|
|
2 -1.533820442197 -1.533223540628 -1.533223540628
|
|
residual contribution to red. grads
|
|
1 -0.000000000484 -0.000000000464 -0.000000000464
|
|
2 0.000000000900 0.000000000781 0.000000000781
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12809415E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12694299E-04 sigma(3 1)= -1.37660479E-07
|
|
sigma(3 3)= 1.03855585E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0242E+01 GPa]
|
|
- sigma(1 1)= 1.50873713E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.50839845E+01 sigma(3 1)= -4.05011043E-03
|
|
- sigma(3 3)= 3.05553628E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 7.
|
|
|
|
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS7_WFK
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -10.743269493699 -1.074E+01 4.382E-11 1.854E-05
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04008 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17242 -0.17242 -0.04199 -0.04198 0.03965 0.03965
|
|
0.04007 0.04008
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28725 -0.28725 -0.23666 -0.23666 -0.08321 -0.08320 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28726 -0.28726 -0.23664 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 2 -10.743269588812 -9.511E-08 8.654E-12 3.411E-07
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04005 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04005 0.04005
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23666 -0.23666 -0.08320 -0.08320 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08321 -0.08321 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 3 -10.743269590403 -1.591E-09 3.431E-11 5.565E-09
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 4 -10.743269590426 -2.376E-11 3.661E-13 2.729E-10
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 5 -10.743269590428 -1.149E-12 1.305E-14 8.023E-12
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 6 -10.743269590428 -3.553E-14 9.086E-16 6.614E-13
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 7 -10.743269590428 -5.329E-15 4.307E-17 2.686E-14
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 8 -10.743269590428 -1.776E-15 4.080E-18 6.308E-16
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 9 -10.743269590428 0.000E+00 8.860E-20 4.657E-18
|
|
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
|
|
At SCF step 9 vres2 = 4.66E-18 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12937927E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12937927E-04 sigma(3 1)= -6.58976329E-15
|
|
sigma(3 3)= 1.03867893E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: 0.000E+00, res2: 4.657E-18, residm: 8.860E-20, diffor: null, }
|
|
etotal : -1.07432696E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.00443542E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.12937927E-04, 0.00000000E+00, -6.58976329E-15, ]
|
|
- [ 0.00000000E+00, 5.12937927E-04, 0.00000000E+00, ]
|
|
- [ -6.58976329E-15, 0.00000000E+00, 1.03867893E-03, ]
|
|
pressure_GPa: -2.0247E+01
|
|
xred :
|
|
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.29268345E-11, -1.05707858E-19, 3.51107577E-03, ]
|
|
- [ -1.29268345E-11, 1.05707858E-19, -3.51107577E-03, ]
|
|
force_length_stats: {min: 3.51107577E-03, max: 3.51107577E-03, mean: 3.51107577E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26954871
|
|
2 2.00000 1.26954871
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.476E-21; max= 88.597E-21
|
|
0.2500 0.2500 0.2500 1 8.85970E-20 kpt; spin; max resid(k); each band:
|
|
4.81E-20 5.10E-20 4.36E-20 4.78E-20 2.41E-20 3.33E-20 8.86E-20 4.37E-20
|
|
7.64E-20 7.18E-20
|
|
-0.2500 0.2500 0.2500 1 5.30139E-20 kpt; spin; max resid(k); each band:
|
|
4.62E-20 4.56E-20 5.30E-20 5.22E-20 1.60E-20 1.74E-20 1.39E-20 1.07E-20
|
|
1.16E-20 1.12E-20
|
|
0.2500 -0.2500 0.2500 1 5.40098E-20 kpt; spin; max resid(k); each band:
|
|
5.30E-20 5.40E-20 4.37E-20 4.45E-20 2.24E-20 2.03E-20 1.22E-20 1.64E-20
|
|
1.27E-20 8.72E-21
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.231000000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 2.6324E-02; max dE/dt= 2.6324E-02; dE/dt below (all hartree)
|
|
1 -0.026324317722 -0.026324317564 -0.026324317564
|
|
2 0.026324317562 0.026324317526 0.026324317526
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 2.74948455957311
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000001293 -0.00000000000000 0.00351107577223
|
|
2 -0.00000000001293 0.00000000000000 -0.00351107577223
|
|
frms,max,avg= 2.0271205E-03 3.5110758E-03 8.161E-12 0.000E+00 5.238E-12 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000066472 -0.00000000000000 0.18054676023248
|
|
2 -0.00000000066472 0.00000000000000 -0.18054676023248
|
|
frms,max,avg= 1.0423872E-01 1.8054676E-01 4.196E-10 0.000E+00 2.693E-10 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file t02o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04004 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34812 -0.34812 -0.17241 -0.17241 -0.04200 -0.04200 0.03963 0.03963
|
|
0.04004 0.04004
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23665 -0.23665 -0.08320 -0.08320 -0.06346 -0.06346
|
|
-0.00235 -0.00235
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 4.5736E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
)Next maximum= 4.5736E-02 at reduced coord. 0.0000 0.5000 0.0000
|
|
) Minimum= 2.3188E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.3803E-03 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.0000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.88795197176726E+00
|
|
hartree : 4.21719232166334E-01
|
|
xc : -2.62158344336526E+00
|
|
Ewald energy : -1.13058438878511E+01
|
|
psp_core : 1.44126513565306E+00
|
|
local_psp : -2.04075469975689E+00
|
|
non_local_psp : 4.73976100958885E-01
|
|
total_energy : -1.07432695904277E+01
|
|
total_energy_eV : -2.92339232736592E+02
|
|
band_energy : -1.25083906480907E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.508802021840 -1.508802021840 -1.508802021840
|
|
2 1.508802021840 1.508802021840 1.508802021840
|
|
nonlocal contribution to red. grads
|
|
1 -0.049969756806 -0.049969756737 -0.049969756737
|
|
2 0.049969756767 0.049969756710 0.049969756710
|
|
local psp contribution to red. grads
|
|
1 1.532447461050 1.532447460868 1.532447460868
|
|
2 -1.532447460482 -1.532447460524 -1.532447460524
|
|
residual contribution to red. grads
|
|
1 -0.000000000126 0.000000000145 0.000000000145
|
|
2 -0.000000000563 -0.000000000499 -0.000000000499
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12937927E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12937927E-04 sigma(3 1)= -6.58976329E-15
|
|
sigma(3 3)= 1.03867893E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0247E+01 GPa]
|
|
- sigma(1 1)= 1.50911523E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.50911523E+01 sigma(3 1)= -1.93877497E-10
|
|
- sigma(3 3)= 3.05589842E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 8.
|
|
|
|
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t02o_DS8_WFK
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 1 by node 0
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 2 by node 0
|
|
P newkpt: treating 10 bands with npw= 65 for ikpt= 3 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-16, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -10.743272113709 -1.074E+01 4.325E-11 1.854E-05
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04009 Average Vxc (hartree)= -0.30517
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34808 -0.34808 -0.17245 -0.17244 -0.04198 -0.04197 0.03966 0.03966
|
|
0.04009 0.04009
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28721 -0.28721 -0.23668 -0.23668 -0.08322 -0.08321 -0.06343 -0.06343
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28726 -0.28725 -0.23661 -0.23661 -0.08322 -0.08321 -0.06345 -0.06344
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 2 -10.743272208845 -9.514E-08 8.560E-12 3.409E-07
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30517
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23668 -0.23668 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00236 -0.00236
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00236 -0.00236
|
|
|
|
ETOT 3 -10.743272210435 -1.589E-09 3.429E-11 5.571E-09
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23668 -0.23668 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00236 -0.00236
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 4 -10.743272210458 -2.379E-11 3.612E-13 2.730E-10
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 5 -10.743272210460 -1.162E-12 1.362E-14 8.032E-12
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 6 -10.743272210460 -4.086E-14 9.433E-16 6.634E-13
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 7 -10.743272210460 -7.105E-15 4.603E-17 2.692E-14
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 8 -10.743272210460 1.243E-14 4.246E-18 6.125E-16
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
ETOT 9 -10.743272210460 3.553E-15 8.206E-20 4.544E-18
|
|
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
|
|
At SCF step 9 vres2 = 4.54E-18 < tolvrs= 1.00E-16 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.13066364E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.13181107E-04 sigma(3 1)= 1.37570945E-07
|
|
sigma(3 3)= 1.03880201E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.9786925, 0.0000000, 7.4975077, ]
|
|
- [ -2.4893462, 4.3116741, 7.4975077, ]
|
|
- [ -2.4893462, -4.3116741, 7.4975077, ]
|
|
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
|
|
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8283574E+02
|
|
convergence: {deltae: 3.553E-15, res2: 4.544E-18, residm: 8.206E-20, diffor: null, }
|
|
etotal : -1.07432722E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.00559956E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.13066364E-04, 0.00000000E+00, 1.37570945E-07, ]
|
|
- [ 0.00000000E+00, 5.13181107E-04, 0.00000000E+00, ]
|
|
- [ 1.37570945E-07, 0.00000000E+00, 1.03880201E-03, ]
|
|
pressure_GPa: -2.0252E+01
|
|
xred :
|
|
- [ 2.3110E-01, 2.3100E-01, 2.3100E-01, Bi]
|
|
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.98572077E-05, -1.22738002E-19, 3.49119503E-03, ]
|
|
- [ 1.98572077E-05, 1.22738002E-19, -3.49119503E-03, ]
|
|
force_length_stats: {min: 3.49125150E-03, max: 3.49125150E-03, mean: 3.49125150E-03, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.26955212
|
|
2 2.00000 1.26952008
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.426E-21; max= 82.062E-21
|
|
0.2500 0.2500 0.2500 1 8.20624E-20 kpt; spin; max resid(k); each band:
|
|
4.56E-20 4.88E-20 4.12E-20 4.58E-20 2.25E-20 3.23E-20 4.72E-20 8.21E-20
|
|
7.99E-20 7.60E-20
|
|
-0.2500 0.2500 0.2500 1 5.09421E-20 kpt; spin; max resid(k); each band:
|
|
4.37E-20 4.29E-20 5.09E-20 4.97E-20 1.54E-20 1.67E-20 1.36E-20 9.81E-21
|
|
1.11E-20 1.07E-20
|
|
0.2500 -0.2500 0.2500 1 5.13647E-20 kpt; spin; max resid(k); each band:
|
|
5.08E-20 5.14E-20 4.18E-20 4.22E-20 2.22E-20 1.94E-20 1.45E-20 1.39E-20
|
|
1.13E-20 9.55E-21
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.231100000000 0.231000000000 0.231000000000
|
|
-0.231000000000 -0.231000000000 -0.231000000000
|
|
rms dE/dt= 2.6175E-02; max dE/dt= 2.6225E-02; dE/dt below (all hartree)
|
|
1 -0.026076402313 -0.026224697382 -0.026224697382
|
|
2 0.026076394939 0.026224688662 0.026224688662
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00026346105749 -0.00000000000000 2.74988131059181
|
|
2 0.00000000000000 0.00000000000000 -2.74948455957311
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00001985720774 -0.00000000000000 0.00349119502960
|
|
2 0.00001985720774 0.00000000000000 -0.00349119502960
|
|
frms,max,avg= 2.0156750E-03 3.4911950E-03 -9.015E-11 0.000E+00 5.516E-10 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00102109859102 -0.00000000000000 0.17952445142856
|
|
2 0.00102109859102 0.00000000000000 -0.17952445142856
|
|
frms,max,avg= 1.0365017E-01 1.7952445E-01 -4.636E-09 0.000E+00 2.837E-08 e/A
|
|
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
|
|
= 4.762594877310 4.762594877310 4.762594877310 angstroms
|
|
prteigrs : about to open file t02o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04006 Average Vxc (hartree)= -0.30516
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.34810 -0.34810 -0.17243 -0.17243 -0.04199 -0.04199 0.03965 0.03965
|
|
0.04006 0.04006
|
|
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28724 -0.28724 -0.23667 -0.23667 -0.08321 -0.08321 -0.06344 -0.06344
|
|
-0.00235 -0.00235
|
|
kpt# 3, nband= 10, wtk= 0.50000, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
|
|
-0.28727 -0.28727 -0.23663 -0.23663 -0.08321 -0.08321 -0.06345 -0.06345
|
|
-0.00235 -0.00235
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 4.5737E-02 at reduced coord. 0.5000 0.0000 0.0000
|
|
)Next maximum= 4.5720E-02 at reduced coord. 0.0000 0.0000 0.5000
|
|
) Minimum= 2.3184E-03 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 2.3799E-03 at reduced coord. 0.0000 0.0000 0.0000
|
|
Integrated= 1.0000E+01
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.88790780938617E+00
|
|
hartree : 4.21618118316994E-01
|
|
xc : -2.62156054449181E+00
|
|
Ewald energy : -1.13059946840271E+01
|
|
psp_core : 1.44126513565306E+00
|
|
local_psp : -2.04045844366981E+00
|
|
non_local_psp : 4.73950398372857E-01
|
|
total_energy : -1.07432722104596E+01
|
|
total_energy_eV : -2.92339304031288E+02
|
|
band_energy : -1.25078477527720E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 -1.507121447287 -1.507960165604 -1.507960165604
|
|
2 1.507121447287 1.507960165604 1.507960165604
|
|
nonlocal contribution to red. grads
|
|
1 -0.050028733876 -0.049935240228 -0.049935240228
|
|
2 0.050028728429 0.049935234141 0.049935234141
|
|
local psp contribution to red. grads
|
|
1 1.531073778983 1.531670708314 1.531670708314
|
|
2 -1.531073780217 -1.531670710585 -1.531670710585
|
|
residual contribution to red. grads
|
|
1 -0.000000000133 0.000000000136 0.000000000136
|
|
2 -0.000000000560 -0.000000000498 -0.000000000498
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.13066364E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.13181107E-04 sigma(3 1)= 1.37570945E-07
|
|
sigma(3 3)= 1.03880201E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.0252E+01 GPa]
|
|
- sigma(1 1)= 1.50949310E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.50983069E+01 sigma(3 1)= 4.04747626E-03
|
|
- sigma(3 3)= 3.05626050E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 10, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 8.
|
|
|
|
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
|
|
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
|
|
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
|
|
Unit cell volume ucvol= 4.8283574E+02 bohr^3
|
|
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
|
|
-ETOT 1 21.844914188285 -5.283E+01 7.062E-02 1.848E+03
|
|
|
|
ETOT 2 2.8225843650890 -1.902E+01 1.126E-02 3.359E+01
|
|
|
|
ETOT 3 2.4867994784249 -3.358E-01 2.477E-03 5.089E-01
|
|
|
|
ETOT 4 2.4817944553124 -5.005E-03 1.103E-05 2.311E-02
|
|
|
|
ETOT 5 2.4815734494632 -2.210E-04 1.005E-06 9.633E-04
|
|
|
|
ETOT 6 2.4815619444590 -1.151E-05 4.623E-08 6.748E-05
|
|
|
|
ETOT 7 2.4815612683869 -6.761E-07 3.171E-09 1.828E-06
|
|
|
|
ETOT 8 2.4815612453085 -2.308E-08 1.894E-10 5.985E-08
|
|
|
|
ETOT 9 2.4815612439214 -1.387E-09 1.460E-11 7.204E-09
|
|
|
|
At SCF step 9, etot is converged :
|
|
for the second time, diff in etot= 1.387E-09 < toldfe= 1.000E-07
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.217E-13; max= 14.605E-12
|
|
0.2500 0.2500 0.2500 1 1.46049E-11 kpt; spin; max resid(k); each band:
|
|
8.96E-14 8.56E-14 7.17E-14 7.45E-14 9.02E-14 8.80E-14 8.23E-12 3.04E-12
|
|
1.46E-11 1.22E-11
|
|
-0.2500 0.2500 0.2500 1 1.27982E-13 kpt; spin; max resid(k); each band:
|
|
5.38E-14 5.58E-14 6.17E-14 5.04E-14 1.10E-13 1.28E-13 2.30E-14 2.41E-14
|
|
2.24E-14 3.89E-14
|
|
0.2500 -0.2500 0.2500 1 1.15761E-13 kpt; spin; max resid(k); each band:
|
|
4.41E-14 4.66E-14 4.81E-14 4.21E-14 1.06E-13 1.16E-13 1.92E-14 2.28E-14
|
|
2.72E-14 2.32E-14
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.04612587E+01 eigvalue= 5.68445866E+00 local= -4.51501034E+01
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.03835609E+02 Hartree= 2.08396912E+01 xc= -8.01841817E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.83770223E+01 enl1= -4.05521803E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.21938803E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= 3.81844649E+01 fr.nonlo= 1.96867758E+01 Ewald= 1.68042009E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2481561244E+01 Ha. Also 2DEtotal= 0.675267155804E+02 eV
|
|
(2DErelax= -7.2193880297E+01 Ha. 2DEnonrelax= 7.4675441541E+01 Ha)
|
|
( non-var. 2DEtotal : 2.4815467088E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
Ewald part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 16.8042009016 0.0000000000
|
|
|
|
2 1 1 1 8.4162816063 0.0000000000
|
|
|
|
3 1 1 1 8.4162816063 -0.0000000000
|
|
|
|
1 2 1 1 -16.8042009016 -0.0000000000
|
|
|
|
2 2 1 1 -8.4162816063 -0.0000000000
|
|
|
|
3 2 1 1 -8.4162816063 -0.0000000000
|
|
|
|
Frozen wf local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 38.1844648659 0.0000000000
|
|
|
|
2 1 1 1 21.5961243193 0.0000000000
|
|
|
|
3 1 1 1 21.5961243193 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf non-local part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 19.6867757732 0.0000000000
|
|
|
|
2 1 1 1 9.9808986691 0.0000000000
|
|
|
|
3 1 1 1 9.9808986691 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (1) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Frozen wf xc core (2) part of the dynamical matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
|
|
1 2 1 1 0.0000000000 0.0000000000
|
|
|
|
2 2 1 1 0.0000000000 0.0000000000
|
|
|
|
3 2 1 1 0.0000000000 0.0000000000
|
|
|
|
Non-stationary local part of the 2-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -51.9178047040 0.0000000000
|
|
|
|
2 1 1 1 -29.3603132951 0.0000000000
|
|
|
|
3 1 1 1 -29.3603132951 0.0000000000
|
|
|
|
1 2 1 1 13.7333147746 0.0000000000
|
|
|
|
2 2 1 1 7.7641548720 0.0000000000
|
|
|
|
3 2 1 1 7.7641548720 0.0000000000
|
|
|
|
Non-stationary non-local part of the 2nd-order matrix
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 -20.2760901279 0.0711878129
|
|
|
|
2 1 1 1 -9.6360033353 0.0806679742
|
|
|
|
3 1 1 1 -9.6360033353 0.0806679742
|
|
|
|
1 2 1 1 0.5892616254 0.4410723935
|
|
|
|
2 2 1 1 -0.3449556176 0.1502933805
|
|
|
|
3 2 1 1 -0.3449556176 0.1502933805
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 2.4815467088 0.0000000000
|
|
1 1 2 1 0.9969879644 0.0000000000
|
|
1 1 3 1 0.9969879644 0.0000000000
|
|
1 1 1 2 -2.4816245016 0.0000000000
|
|
1 1 2 2 -0.9970823519 0.0000000000
|
|
1 1 3 2 -0.9970823519 0.0000000000
|
|
|
|
2 1 1 1 0.9969879644 0.0000000000
|
|
|
|
3 1 1 1 0.9969879644 0.0000000000
|
|
|
|
1 2 1 1 -2.4816245016 -0.0000000000
|
|
|
|
2 2 1 1 -0.9970823519 -0.0000000000
|
|
|
|
3 2 1 1 -0.9970823519 -0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
0.000000E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00
|
|
chkph3 : WARNING -
|
|
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
|
|
amu 2.08980370E+02
|
|
ecut 2.00000000E+00 Hartree
|
|
etotal1 -1.0689610821E+01
|
|
etotal2 -1.0689618411E+01
|
|
etotal3 -1.0689625978E+01
|
|
etotal4 2.3546579103E+00
|
|
etotal5 -1.0689618411E+01
|
|
etotal6 2.3546579118E+00
|
|
etotal7 -1.0743266946E+01
|
|
etotal8 -1.0743269590E+01
|
|
etotal9 -1.0743272210E+01
|
|
etotal10 2.4815612439E+00
|
|
fcart1 2.3720459232E-05 6.8578363680E-19 1.0123713871E-02
|
|
-2.3720459232E-05 -6.8578363680E-19 -1.0123713871E-02
|
|
fcart2 4.2098797589E-11 -1.9611967825E-19 1.0108030427E-02
|
|
-4.2098797589E-11 1.9611967825E-19 -1.0108030427E-02
|
|
fcart3 -2.3676041814E-05 4.1449809530E-19 1.0092375177E-02
|
|
2.3676041814E-05 -4.1449809530E-19 -1.0092375177E-02
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 -4.2709240293E-12 -5.2670475553E-19 1.0108030340E-02
|
|
4.2709240293E-12 5.2670475553E-19 -1.0108030340E-02
|
|
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart7 1.9900149023E-05 -2.3263923341E-20 3.5309921837E-03
|
|
-1.9900149023E-05 2.3263923341E-20 -3.5309921837E-03
|
|
fcart8 1.2926834518E-11 -1.0570785752E-19 3.5110757722E-03
|
|
-1.2926834518E-11 1.0570785752E-19 -3.5110757722E-03
|
|
fcart9 -1.9857207736E-05 -1.2273800216E-19 3.4911950296E-03
|
|
1.9857207736E-05 1.2273800216E-19 -3.4911950296E-03
|
|
fcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -1
|
|
getwfk4 2
|
|
getwfk5 2
|
|
getwfk6 5
|
|
getwfk7 0
|
|
getwfk8 -1
|
|
getwfk9 -1
|
|
getwfk10 8
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
kptopt 0
|
|
P mkmem 3
|
|
P mkqmem 3
|
|
P mk1mem 3
|
|
natom 2
|
|
nband1 5
|
|
nband2 5
|
|
nband3 5
|
|
nband4 5
|
|
nband5 10
|
|
nband6 10
|
|
nband7 10
|
|
nband8 10
|
|
nband9 10
|
|
nband10 10
|
|
ndtset 10
|
|
ngfft 12 12 12
|
|
nkpt 3
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 0
|
|
nqpt4 1
|
|
nqpt5 0
|
|
nqpt6 1
|
|
nqpt7 0
|
|
nqpt8 0
|
|
nqpt9 0
|
|
nqpt10 1
|
|
nspinor1 1
|
|
nspinor2 1
|
|
nspinor3 1
|
|
nspinor4 1
|
|
nspinor5 2
|
|
nspinor6 2
|
|
nspinor7 2
|
|
nspinor8 2
|
|
nspinor9 2
|
|
nspinor10 2
|
|
nstep 20
|
|
nsym 2
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ7 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ8 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ9 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
occ10 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 0
|
|
optdriver6 1
|
|
optdriver7 0
|
|
optdriver8 0
|
|
optdriver9 0
|
|
optdriver10 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 0
|
|
prtpot6 1
|
|
prtpot7 0
|
|
prtpot8 0
|
|
prtpot9 0
|
|
prtpot10 1
|
|
prtvol 10
|
|
rfatpol 1 1
|
|
rfdir 1 0 0
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 0
|
|
rfphon6 1
|
|
rfphon7 0
|
|
rfphon8 0
|
|
rfphon9 0
|
|
rfphon10 1
|
|
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
|
|
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
|
|
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
|
|
so_psp1 1
|
|
so_psp2 1
|
|
so_psp3 1
|
|
so_psp4 1
|
|
so_psp5 0
|
|
so_psp6 0
|
|
so_psp7 1
|
|
so_psp8 1
|
|
so_psp9 1
|
|
so_psp10 1
|
|
spgroup 8
|
|
strten1 5.2790664340E-04 5.2771180818E-04 1.0243094880E-03
|
|
0.0000000000E+00 -1.6452830508E-07 0.0000000000E+00
|
|
strten2 5.2801051843E-04 5.2801051848E-04 1.0244201700E-03
|
|
0.0000000000E+00 2.1466785150E-13 0.0000000000E+00
|
|
strten3 5.2811422864E-04 5.2830878596E-04 1.0245308969E-03
|
|
0.0000000000E+00 1.6438079585E-07 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 5.2801051822E-04 5.2801051816E-04 1.0244201685E-03
|
|
0.0000000000E+00 -3.0838869103E-14 0.0000000000E+00
|
|
strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 5.1280941527E-04 5.1269429867E-04 1.0385558456E-03
|
|
0.0000000000E+00 -1.3766047866E-07 0.0000000000E+00
|
|
strten8 5.1293792748E-04 5.1293792703E-04 1.0386789349E-03
|
|
0.0000000000E+00 -6.5897632858E-15 0.0000000000E+00
|
|
strten9 5.1306636359E-04 5.1318110664E-04 1.0388020063E-03
|
|
0.0000000000E+00 1.3757094501E-07 0.0000000000E+00
|
|
strten10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
|
|
toldfe1 0.00000000E+00 Hartree
|
|
toldfe2 0.00000000E+00 Hartree
|
|
toldfe3 0.00000000E+00 Hartree
|
|
toldfe4 1.00000000E-07 Hartree
|
|
toldfe5 0.00000000E+00 Hartree
|
|
toldfe6 1.00000000E-07 Hartree
|
|
toldfe7 0.00000000E+00 Hartree
|
|
toldfe8 0.00000000E+00 Hartree
|
|
toldfe9 0.00000000E+00 Hartree
|
|
toldfe10 1.00000000E-07 Hartree
|
|
tolvrs1 1.00000000E-16
|
|
tolvrs2 1.00000000E-16
|
|
tolvrs3 1.00000000E-16
|
|
tolvrs4 0.00000000E+00
|
|
tolvrs5 1.00000000E-16
|
|
tolvrs6 0.00000000E+00
|
|
tolvrs7 1.00000000E-16
|
|
tolvrs8 1.00000000E-16
|
|
tolvrs9 1.00000000E-16
|
|
tolvrs10 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.25000 0.25000 0.50000
|
|
xangst1 -2.6346105749E-04 -2.1064633146E-17 2.7490878086E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst2 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst3 2.6346105749E-04 -8.4392856006E-17 2.7498813106E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst4 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst5 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst6 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst7 -2.6346105749E-04 -2.1064633146E-17 2.7490878086E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst8 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst9 2.6346105749E-04 -8.4392856006E-17 2.7498813106E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xangst10 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
|
|
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
|
|
xcart1 -4.9786924535E-04 -3.9806387736E-17 5.1950230734E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart2 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart3 4.9786924535E-04 -1.5947938542E-16 5.1965225750E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart4 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart5 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart6 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart7 -4.9786924535E-04 -3.9806387736E-17 5.1950230734E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart8 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart9 4.9786924535E-04 -1.5947938542E-16 5.1965225750E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xcart10 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
|
|
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
|
|
xred1 2.3090000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred2 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred3 2.3110000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred4 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred5 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred6 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred7 2.3090000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred8 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred9 2.3110000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
xred10 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
|
|
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
|
|
znucl 83.00000
|
|
|
|
================================================================================
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|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.1 wall= 2.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 73 WARNINGs and 32 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.1 wall= 2.2
|