mirror of https://github.com/abinit/abinit.git
5746 lines
267 KiB
Plaintext
5746 lines
267 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 19h01 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t01/t01.abi
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- output file -> t01.abo
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- root for input files -> t01i
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- root for output files -> t01o
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DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 5 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 6 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 7 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 8 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 9 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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P Max. in main chain + fourwf.f
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P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
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P Additional real(dp) numbers, for 0.404 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
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P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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P XC chain 58.834 Mbytes.
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|
P mkrho chain 61.343 Mbytes.
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P fourdp chain 61.086 Mbytes.
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- parallel k-point chain 56.834 Mbytes.
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P newvtr chain 60.834 Mbytes.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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================================================================================
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DATASET 10 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 1
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|
- mband = 1 mffmem = 1 mkmem = 1
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|
mpw = 16869 nfft = 262144 nkpt = 1
|
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================================================================================
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P This job should need less than 80.952 Mbytes of memory.
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|
P Max. in main chain + fourwf.f
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|
P 6 blocks of mpw integer numbers, for 0.386 Mbytes.
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|
P 15 blocks of mpw real(dp) numbers, for 1.931 Mbytes.
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|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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|
P 38 blocks of nfft real(dp) numbers, for 76.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.404 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
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|
P Comparison of the memory needs of different chains
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|
P Main chain + fourwf.f 80.952 Mbytes.
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|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 58.834 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
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|
================================================================================
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DATASET 11 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 16869 nfft = 262144 nkpt = 1
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================================================================================
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P This job should need less than 80.960 Mbytes of memory.
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P Max. in XC chain
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P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
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P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
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P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
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P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
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P Additional real(dp) numbers, for 0.278 Mbytes.
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P With residue estimated to be 0.231 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 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
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|
P XC chain 80.960 Mbytes.
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|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
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DATASET 12 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 13 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 13.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 14 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 14.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 15 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 15.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 16 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 16.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 17 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 17.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 18 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 18.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 19 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 19.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 20 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 20.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 21 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 21.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 22.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 64 mpssoang = 1 mqgrid = 3184
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16869 nfft = 262144 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 80.960 Mbytes of memory.
|
|
P Max. in XC chain
|
|
P 3 blocks of mpw integer numbers, for 0.193 Mbytes.
|
|
P 2 blocks of mpw real(dp) numbers, for 0.257 Mbytes.
|
|
P 2 blocks of nfft integer numbers, for 2.000 Mbytes.
|
|
P 39 blocks of nfft real(dp) numbers, for 78.000 Mbytes.
|
|
P Additional real(dp) numbers, for 0.278 Mbytes.
|
|
P With residue estimated to be 0.231 Mbytes.
|
|
P
|
|
P Comparison of the memory needs of different chains
|
|
P Main chain + fourwf.f 80.952 Mbytes.
|
|
P Main chain + nonlop.f + opernl.f 72.887 Mbytes.
|
|
P XC chain 80.960 Mbytes.
|
|
P mkrho chain 61.343 Mbytes.
|
|
P fourdp chain 61.086 Mbytes.
|
|
- parallel k-point chain 56.834 Mbytes.
|
|
P newvtr chain 60.834 Mbytes.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.259 Mbytes ; DEN or POT disk file : 2.002 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
diemac 1.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 2.00000000E+02 Hartree
|
|
- fftalg 512
|
|
ixc1 1
|
|
ixc2 -20
|
|
ixc3 2
|
|
ixc4 -1009
|
|
ixc5 4
|
|
ixc6 -1002
|
|
ixc7 5
|
|
ixc8 -1004
|
|
ixc9 7
|
|
ixc10 -1012
|
|
ixc11 11
|
|
ixc12 -101130
|
|
ixc13 15
|
|
ixc14 -117130
|
|
ixc15 16
|
|
ixc16 -161
|
|
ixc17 17
|
|
ixc18 -162
|
|
ixc19 26
|
|
ixc20 -163
|
|
ixc21 27
|
|
ixc22 -164
|
|
ixc23 23
|
|
ixc24 -118130
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 24
|
|
ngfft 64 64 64
|
|
nkpt 1
|
|
nline 2
|
|
nstep 2
|
|
nsym 8
|
|
ntypat 1
|
|
occ 2.000000
|
|
prtvol 10
|
|
spgroup 47
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
tolwfr 1.00000000E-14
|
|
typat 1
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.51327412E-05 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8144457444885 -2.814E+00 1.118E-01 2.001E+02
|
|
|
|
prteigrs : about to open file t01o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52641 Average Vxc (hartree)= -0.17575
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52641
|
|
|
|
ETOT 2 -2.8271052390412 -1.266E-02 1.334E-05 5.798E+01
|
|
|
|
prteigrs : about to open file t01o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54437 Average Vxc (hartree)= -0.18743
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54437
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.64763622E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.67148132E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.86530597E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.334E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.266E-02, res2: 5.798E+01, residm: 1.334E-05, diffor: null, }
|
|
etotal : -2.82710524E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.44365547E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.64763622E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.67148132E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.86530597E-05, ]
|
|
pressure_GPa: 1.0969E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87886066
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.336E-06; max= 13.336E-06
|
|
0.2500 0.2500 0.2500 1 1.33358E-05 kpt; spin; max resid(k); each band:
|
|
1.33E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54437 Average Vxc (hartree)= -0.18743
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54437
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6736E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4507E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3789E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3802E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77444976263672E+00
|
|
hartree : 9.57683086619899E-01
|
|
xc : -9.79035363183619E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44528393438385E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82710523904118E+00
|
|
total_energy_eV : -7.69294458721665E+01
|
|
band_energy : -1.08873109361091E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.64763622E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.67148132E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.86530597E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0969E+00 GPa]
|
|
- sigma(1 1)= -1.07317145E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.08018692E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.13721209E+00 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8144457444885 -2.814E+00 1.118E-01 2.001E+02
|
|
|
|
prteigrs : about to open file t01o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52641 Average Vxc (hartree)= -0.17575
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52641
|
|
|
|
ETOT 2 -2.8271052390412 -1.266E-02 1.334E-05 5.798E+01
|
|
|
|
prteigrs : about to open file t01o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54437 Average Vxc (hartree)= -0.18743
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54437
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.64763622E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.67148132E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.86530597E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.334E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.266E-02, res2: 5.798E+01, residm: 1.334E-05, diffor: null, }
|
|
etotal : -2.82710524E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.44365547E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.64763622E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.67148132E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.86530597E-05, ]
|
|
pressure_GPa: 1.0969E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87886066
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.336E-06; max= 13.336E-06
|
|
0.2500 0.2500 0.2500 1 1.33358E-05 kpt; spin; max resid(k); each band:
|
|
1.33E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54437 Average Vxc (hartree)= -0.18743
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54437
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6736E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4507E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3789E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3802E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77444976263672E+00
|
|
hartree : 9.57683086619898E-01
|
|
xc : -9.79035363183618E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44528393438385E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82710523904118E+00
|
|
total_energy_eV : -7.69294458721665E+01
|
|
band_energy : -1.08873109361091E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.64763622E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.67148132E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.86530597E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0969E+00 GPa]
|
|
- sigma(1 1)= -1.07317145E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.08018692E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.13721209E+00 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
|
|
Citation for XC functional:
|
|
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8147615710404 -2.815E+00 1.118E-01 1.997E+02
|
|
|
|
prteigrs : about to open file t01o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52627 Average Vxc (hartree)= -0.17596
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52627
|
|
|
|
ETOT 2 -2.8274294171014 -1.267E-02 1.336E-05 5.781E+01
|
|
|
|
prteigrs : about to open file t01o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54444 Average Vxc (hartree)= -0.18766
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54444
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.62528779E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.64945825E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.84439979E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.336E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.267E-02, res2: 5.781E+01, residm: 1.336E-05, diffor: null, }
|
|
etotal : -2.82742942E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.44435955E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.62528779E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.64945825E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.84439979E-05, ]
|
|
pressure_GPa: 1.0905E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87875239
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.357E-06; max= 13.357E-06
|
|
0.2500 0.2500 0.2500 1 1.33572E-05 kpt; spin; max resid(k); each band:
|
|
1.34E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54444 Average Vxc (hartree)= -0.18766
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54444
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6720E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4492E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3857E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3870E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77292819155948E+00
|
|
hartree : 9.57126124339993E-01
|
|
xc : -9.79076428476054E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44348851379447E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82742941710138E+00
|
|
total_energy_eV : -7.69382672058016E+01
|
|
band_energy : -1.08887191059159E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.62528779E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.64945825E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.84439979E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0905E+00 GPa]
|
|
- sigma(1 1)= -1.06659631E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.07370751E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.13106128E+00 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8147615710404 -2.815E+00 1.118E-01 1.997E+02
|
|
|
|
prteigrs : about to open file t01o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52627 Average Vxc (hartree)= -0.17596
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52627
|
|
|
|
ETOT 2 -2.8274294171014 -1.267E-02 1.336E-05 5.781E+01
|
|
|
|
prteigrs : about to open file t01o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54444 Average Vxc (hartree)= -0.18766
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54444
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.62528779E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.64945825E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.84439979E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.336E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.267E-02, res2: 5.781E+01, residm: 1.336E-05, diffor: null, }
|
|
etotal : -2.82742942E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.44435955E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.62528779E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.64945825E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.84439979E-05, ]
|
|
pressure_GPa: 1.0905E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87875239
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.357E-06; max= 13.357E-06
|
|
0.2500 0.2500 0.2500 1 1.33572E-05 kpt; spin; max resid(k); each band:
|
|
1.34E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54444 Average Vxc (hartree)= -0.18766
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54444
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6720E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4492E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3857E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3870E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77292819155948E+00
|
|
hartree : 9.57126124339993E-01
|
|
xc : -9.79076428476054E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44348851379447E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82742941710138E+00
|
|
total_energy_eV : -7.69382672058016E+01
|
|
band_energy : -1.08887191059159E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.62528779E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.64945825E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.84439979E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0905E+00 GPa]
|
|
- sigma(1 1)= -1.06659631E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.07370751E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.13106128E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Wigner - ixc=4
|
|
Citation for XC functional:
|
|
E.P.Wigner, Trans. Faraday Soc. 34, 67 (1938)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.7988624573004 -2.799E+00 1.118E-01 1.868E+02
|
|
|
|
prteigrs : about to open file t01o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51320 Average Vxc (hartree)= -0.18065
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51320
|
|
|
|
ETOT 2 -2.8122306770175 -1.337E-02 1.479E-05 5.921E+01
|
|
|
|
prteigrs : about to open file t01o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.53582 Average Vxc (hartree)= -0.19262
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.53582
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.59690979E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.63276749E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.81064055E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.479E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.337E-02, res2: 5.921E+01, residm: 1.479E-05, diffor: null, }
|
|
etotal : -2.81223068E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.35815220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.59690979E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.63276749E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.81064055E-05, ]
|
|
pressure_GPa: 7.8851E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87368462
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.788E-06; max= 14.788E-06
|
|
0.2500 0.2500 0.2500 1 1.47875E-05 kpt; spin; max resid(k); each band:
|
|
1.48E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.53582 Average Vxc (hartree)= -0.19262
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.53582
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6416E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4215E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 8.0704E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 8.0730E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74032295538663E+00
|
|
hartree : 9.43273945815191E-01
|
|
xc : -9.56955255764934E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40395353172402E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81223067701746E+00
|
|
total_energy_eV : -7.65246884551899E+01
|
|
band_energy : -1.07163044052994E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.59690979E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.63276749E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.81064055E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.8851E-01 GPa]
|
|
- sigma(1 1)= -7.64037111E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.74586809E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -8.26918859E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.7988624573004 -2.799E+00 1.118E-01 1.868E+02
|
|
|
|
prteigrs : about to open file t01o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51320 Average Vxc (hartree)= -0.18065
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51320
|
|
|
|
ETOT 2 -2.8122306770175 -1.337E-02 1.479E-05 5.921E+01
|
|
|
|
prteigrs : about to open file t01o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.53582 Average Vxc (hartree)= -0.19262
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.53582
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.59690979E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.63276749E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.81064055E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.479E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.337E-02, res2: 5.921E+01, residm: 1.479E-05, diffor: null, }
|
|
etotal : -2.81223068E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.35815220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.59690979E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.63276749E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.81064055E-05, ]
|
|
pressure_GPa: 7.8851E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87368462
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 14.788E-06; max= 14.788E-06
|
|
0.2500 0.2500 0.2500 1 1.47875E-05 kpt; spin; max resid(k); each band:
|
|
1.48E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.53582 Average Vxc (hartree)= -0.19262
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.53582
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6416E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4215E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 8.0704E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 8.0730E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74032295538662E+00
|
|
hartree : 9.43273945815189E-01
|
|
xc : -9.56955255764932E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40395353172401E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81223067701746E+00
|
|
total_energy_eV : -7.65246884551899E+01
|
|
band_energy : -1.07163044052994E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.59690979E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.63276749E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.81064055E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.8851E-01 GPa]
|
|
- sigma(1 1)= -7.64037111E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.74586809E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -8.26918859E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Hedin-Lundqvist - ixc=5
|
|
Citation for XC functional:
|
|
L.Hedin and B.I.Lundqvist, J. Phys. C4, 2064 (1971)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8203917725490 -2.820E+00 1.119E-01 2.046E+02
|
|
|
|
prteigrs : about to open file t01o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52879 Average Vxc (hartree)= -0.17901
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52879
|
|
|
|
ETOT 2 -2.8330929125547 -1.270E-02 1.342E-05 6.104E+01
|
|
|
|
prteigrs : about to open file t01o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54761 Average Vxc (hartree)= -0.19088
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54761
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.69630089E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.72170411E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.91609090E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.342E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.270E-02, res2: 6.104E+01, residm: 1.342E-05, diffor: null, }
|
|
etotal : -2.83309291E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.47612199E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.69630089E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.72170411E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.91609090E-05, ]
|
|
pressure_GPa: 1.1115E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87862736
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.421E-06; max= 13.421E-06
|
|
0.2500 0.2500 0.2500 1 1.34215E-05 kpt; spin; max resid(k); each band:
|
|
1.34E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54761 Average Vxc (hartree)= -0.19088
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54761
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6699E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4473E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3629E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3643E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77101698408985E+00
|
|
hartree : 9.56453992505159E-01
|
|
xc : -9.84397562225629E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44124753619374E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.83309291255469E+00
|
|
total_energy_eV : -7.70923787545711E+01
|
|
band_energy : -1.09522439852819E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.69630089E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.72170411E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.91609090E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1115E+00 GPa]
|
|
- sigma(1 1)= -1.08748908E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.09496297E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.15215353E+00 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8203917725490 -2.820E+00 1.119E-01 2.046E+02
|
|
|
|
prteigrs : about to open file t01o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52879 Average Vxc (hartree)= -0.17901
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52879
|
|
|
|
ETOT 2 -2.8330929125547 -1.270E-02 1.342E-05 6.104E+01
|
|
|
|
prteigrs : about to open file t01o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54761 Average Vxc (hartree)= -0.19088
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54761
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.69630089E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.72170411E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.91609090E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.342E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.270E-02, res2: 6.104E+01, residm: 1.342E-05, diffor: null, }
|
|
etotal : -2.83309291E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.47612199E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.69630089E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.72170411E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.91609090E-05, ]
|
|
pressure_GPa: 1.1115E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87862736
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.421E-06; max= 13.421E-06
|
|
0.2500 0.2500 0.2500 1 1.34215E-05 kpt; spin; max resid(k); each band:
|
|
1.34E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54761 Average Vxc (hartree)= -0.19088
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54761
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6699E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4473E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3629E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3643E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77101698408985E+00
|
|
hartree : 9.56453992505157E-01
|
|
xc : -9.84397562225628E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44124753619374E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.83309291255469E+00
|
|
total_energy_eV : -7.70923787545712E+01
|
|
band_energy : -1.09522439852819E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.69630089E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.72170411E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.91609090E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1115E+00 GPa]
|
|
- sigma(1 1)= -1.08748908E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.09496297E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.15215353E+00 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8149331094281 -2.815E+00 1.118E-01 1.998E+02
|
|
|
|
prteigrs : about to open file t01o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52665 Average Vxc (hartree)= -0.17578
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52665
|
|
|
|
ETOT 2 -2.8275843008243 -1.265E-02 1.333E-05 5.779E+01
|
|
|
|
prteigrs : about to open file t01o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54456 Average Vxc (hartree)= -0.18745
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54456
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.68330135E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.70699719E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.90156045E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.333E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.265E-02, res2: 5.779E+01, residm: 1.333E-05, diffor: null, }
|
|
etotal : -2.82758430E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.44561793E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.68330135E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.70699719E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.90156045E-05, ]
|
|
pressure_GPa: 1.1074E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87890070
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.333E-06; max= 13.333E-06
|
|
0.2500 0.2500 0.2500 1 1.33331E-05 kpt; spin; max resid(k); each band:
|
|
1.33E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54456 Average Vxc (hartree)= -0.18745
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54456
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6731E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4503E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3712E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3725E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77416736874955E+00
|
|
hartree : 9.57644192341322E-01
|
|
xc : -9.79493465987780E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44498360519709E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82758430082433E+00
|
|
total_energy_eV : -7.69424818062406E+01
|
|
band_energy : -1.08912358539744E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.68330135E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.70699719E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.90156045E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1074E+00 GPa]
|
|
- sigma(1 1)= -1.08366449E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.09063605E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.14787852E+00 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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8149331094281 -2.815E+00 1.118E-01 1.998E+02
|
|
|
|
prteigrs : about to open file t01o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52665 Average Vxc (hartree)= -0.17578
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52665
|
|
|
|
ETOT 2 -2.8275843008243 -1.265E-02 1.333E-05 5.779E+01
|
|
|
|
prteigrs : about to open file t01o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54456 Average Vxc (hartree)= -0.18745
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54456
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.68330135E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.70699719E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.90156045E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.333E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.265E-02, res2: 5.779E+01, residm: 1.333E-05, diffor: null, }
|
|
etotal : -2.82758430E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.44561793E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.68330135E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.70699719E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.90156045E-05, ]
|
|
pressure_GPa: 1.1074E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.87890070
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.333E-06; max= 13.333E-06
|
|
0.2500 0.2500 0.2500 1 1.33331E-05 kpt; spin; max resid(k); each band:
|
|
1.33E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54456 Average Vxc (hartree)= -0.18745
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54456
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.6731E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4503E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 7.3712E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 7.3725E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77416736874955E+00
|
|
hartree : 9.57644192341322E-01
|
|
xc : -9.79493465987780E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44498360519709E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82758430082433E+00
|
|
total_energy_eV : -7.69424818062406E+01
|
|
band_energy : -1.08912358539744E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.68330135E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.70699719E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.90156045E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1074E+00 GPa]
|
|
- sigma(1 1)= -1.08366449E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.09063605E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.14787852E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8733703463810 -2.873E+00 1.135E-01 3.618E+02
|
|
|
|
prteigrs : about to open file t01o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54798 Average Vxc (hartree)= -0.17800
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54798
|
|
|
|
ETOT 2 -2.8850909686790 -1.172E-02 1.597E-05 1.309E+02
|
|
|
|
prteigrs : about to open file t01o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55888 Average Vxc (hartree)= -0.17968
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55888
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.17560737E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.16745686E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.06831176E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.597E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.172E-02, res2: 1.309E+02, residm: 1.597E-05, diffor: null, }
|
|
etotal : -2.88509097E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.58877922E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.17560737E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.16745686E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.06831176E-05, ]
|
|
pressure_GPa: -3.3455E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88431907
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.967E-06; max= 15.967E-06
|
|
0.2500 0.2500 0.2500 1 1.59669E-05 kpt; spin; max resid(k); each band:
|
|
1.60E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55888 Average Vxc (hartree)= -0.17968
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55888
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7484E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5183E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.7407E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.7413E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.84330387759283E+00
|
|
hartree : 9.82952364576556E-01
|
|
xc : -1.05037008855887E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.52605833155920E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.88509096867902E+00
|
|
total_energy_eV : -7.85073178197441E+01
|
|
band_energy : -1.11775584348467E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.17560737E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.16745686E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.06831176E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3455E-01 GPa]
|
|
- sigma(1 1)= 3.45875571E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.43477610E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.14308119E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8733702688376 -2.873E+00 1.135E-01 3.618E+02
|
|
|
|
prteigrs : about to open file t01o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54798 Average Vxc (hartree)= -0.17800
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54798
|
|
|
|
ETOT 2 -2.8850908957156 -1.172E-02 1.597E-05 1.309E+02
|
|
|
|
prteigrs : about to open file t01o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55888 Average Vxc (hartree)= -0.17968
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55888
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.17559795E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.16744737E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.06830219E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.597E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.172E-02, res2: 1.309E+02, residm: 1.597E-05, diffor: null, }
|
|
etotal : -2.88509090E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.58877861E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.17559795E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.16744737E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.06830219E-05, ]
|
|
pressure_GPa: -3.3455E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88431904
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.967E-06; max= 15.967E-06
|
|
0.2500 0.2500 0.2500 1 1.59668E-05 kpt; spin; max resid(k); each band:
|
|
1.60E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55888 Average Vxc (hartree)= -0.17968
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55888
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7484E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5183E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.7407E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.7413E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.84330377617829E+00
|
|
hartree : 9.82952300580381E-01
|
|
xc : -1.05036998198416E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.52605819975982E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.88509089571565E+00
|
|
total_energy_eV : -7.85073158343097E+01
|
|
band_energy : -1.11775572285185E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.17559795E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.16744737E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.06830219E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3455E-01 GPa]
|
|
- sigma(1 1)= 3.45872800E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.43474817E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.14305302E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: RPBE functional - ixc=15
|
|
Citation for XC functional:
|
|
Hammer, L. B. Hansen, and J. K. Norskov, PRB 59, 7413 (1999)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8909495238390 -2.891E+00 1.145E-01 1.051E+03
|
|
|
|
prteigrs : about to open file t01o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55383 Average Vxc (hartree)= -0.18700
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55383
|
|
|
|
ETOT 2 -2.9030042192979 -1.205E-02 1.924E-05 4.791E+02
|
|
|
|
prteigrs : about to open file t01o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56658 Average Vxc (hartree)= -0.18726
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56658
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.06720160E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.03057502E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.09585100E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.924E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.205E-02, res2: 4.791E+02, residm: 1.924E-05, diffor: null, }
|
|
etotal : -2.90300422E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.66577545E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.06720160E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.03057502E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.09585100E-05, ]
|
|
pressure_GPa: -9.0162E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88429522
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.240E-06; max= 19.240E-06
|
|
0.2500 0.2500 0.2500 1 1.92404E-05 kpt; spin; max resid(k); each band:
|
|
1.92E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56658 Average Vxc (hartree)= -0.18726
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56658
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7590E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5280E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.7265E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.7269E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85397970022746E+00
|
|
hartree : 9.86807553051381E-01
|
|
xc : -1.07043366189026E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.53843901995612E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.90300421929787E+00
|
|
total_energy_eV : -7.89947621585140E+01
|
|
band_energy : -1.13315508995110E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.06720160E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.03057502E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.09585100E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.0162E-01 GPa]
|
|
- sigma(1 1)= 9.02401713E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.91625804E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.10830657E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8909494463922 -2.891E+00 1.145E-01 1.051E+03
|
|
|
|
prteigrs : about to open file t01o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55383 Average Vxc (hartree)= -0.18700
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55383
|
|
|
|
ETOT 2 -2.9030041457478 -1.205E-02 1.924E-05 4.791E+02
|
|
|
|
prteigrs : about to open file t01o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56658 Average Vxc (hartree)= -0.18726
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56658
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.06719163E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.03056500E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.09584096E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.924E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.205E-02, res2: 4.791E+02, residm: 1.924E-05, diffor: null, }
|
|
etotal : -2.90300415E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.66577484E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.06719163E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.03056500E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.09584096E-05, ]
|
|
pressure_GPa: -9.0162E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88429519
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.240E-06; max= 19.240E-06
|
|
0.2500 0.2500 0.2500 1 1.92403E-05 kpt; spin; max resid(k); each band:
|
|
1.92E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56658 Average Vxc (hartree)= -0.18726
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56658
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7590E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5280E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.7265E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.7269E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85397960045313E+00
|
|
hartree : 9.86807489508743E-01
|
|
xc : -1.07043355464872E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.53843889033066E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.90300414574784E+00
|
|
total_energy_eV : -7.89947601571158E+01
|
|
band_energy : -1.13315496798358E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.06719163E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.03056500E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.09584096E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.0162E-01 GPa]
|
|
- sigma(1 1)= 9.02398782E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.91622855E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.10827702E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH93 functional - ixc=16
|
|
Citation for XC functional:
|
|
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8988760244155 -2.899E+00 1.171E-01 8.762E+02
|
|
|
|
prteigrs : about to open file t01o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56151 Average Vxc (hartree)= -0.16798
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56151
|
|
|
|
ETOT 2 -2.9093231947527 -1.045E-02 2.078E-05 3.201E+02
|
|
|
|
prteigrs : about to open file t01o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55647 Average Vxc (hartree)= -0.15465
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55647
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.42719345E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15552393E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.70676276E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 2.078E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.045E-02, res2: 3.201E+02, residm: 2.078E-05, diffor: null, }
|
|
etotal : -2.90932319E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.56465220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.42719345E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.15552393E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.70676276E-06, ]
|
|
pressure_GPa: -2.3821E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88778847
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.778E-06; max= 20.778E-06
|
|
0.2500 0.2500 0.2500 1 2.07777E-05 kpt; spin; max resid(k); each band:
|
|
2.08E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55647 Average Vxc (hartree)= -0.15465
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55647
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7471E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5180E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.4648E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.4661E-05 at reduced coord. 0.4844 0.5000 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85895761572609E+00
|
|
hartree : 9.93282508584068E-01
|
|
xc : -1.08017046647933E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.54647406185321E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.90932319475272E+00
|
|
total_energy_eV : -7.91667102252177E+01
|
|
band_energy : -1.11293044015627E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.42719345E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15552393E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.70676276E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3821E-01 GPa]
|
|
- sigma(1 1)= 2.47936550E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.69364769E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.97319740E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8988760244155 -2.899E+00 1.171E-01 8.762E+02
|
|
|
|
prteigrs : about to open file t01o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56151 Average Vxc (hartree)= -0.16798
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56151
|
|
|
|
ETOT 2 -2.9093231947527 -1.045E-02 2.078E-05 3.201E+02
|
|
|
|
prteigrs : about to open file t01o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55647 Average Vxc (hartree)= -0.15465
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55647
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.42719345E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15552393E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.70676276E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 2.078E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.045E-02, res2: 3.201E+02, residm: 2.078E-05, diffor: null, }
|
|
etotal : -2.90932319E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.56465220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.42719345E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.15552393E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.70676276E-06, ]
|
|
pressure_GPa: -2.3821E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88778847
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 20.778E-06; max= 20.778E-06
|
|
0.2500 0.2500 0.2500 1 2.07777E-05 kpt; spin; max resid(k); each band:
|
|
2.08E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55647 Average Vxc (hartree)= -0.15465
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55647
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7471E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5180E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.4648E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.4661E-05 at reduced coord. 0.4844 0.5000 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85895761572609E+00
|
|
hartree : 9.93282508584068E-01
|
|
xc : -1.08017046647933E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.54647406185321E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.90932319475272E+00
|
|
total_energy_eV : -7.91667102252177E+01
|
|
band_energy : -1.11293044015627E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.42719345E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15552393E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.70676276E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3821E-01 GPa]
|
|
- sigma(1 1)= 2.47936550E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.69364769E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.97319740E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 17 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 17, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH120 functional - ixc=17
|
|
Citation for XC functional:
|
|
A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, JCP 112, 1670 (2000)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8986895688987 -2.899E+00 1.153E-01 9.223E+02
|
|
|
|
prteigrs : about to open file t01o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56248 Average Vxc (hartree)= -0.18742
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56248
|
|
|
|
ETOT 2 -2.9103663925619 -1.168E-02 1.815E-05 3.810E+02
|
|
|
|
prteigrs : about to open file t01o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57582 Average Vxc (hartree)= -0.19331
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57582
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.53904222E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.37257524E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.11273390E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.815E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.168E-02, res2: 3.810E+02, residm: 1.815E-05, diffor: null, }
|
|
etotal : -2.91036639E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.75819690E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.53904222E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.37257524E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 9.11273390E-06, ]
|
|
pressure_GPa: -2.7483E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88678723
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.147E-06; max= 18.147E-06
|
|
0.2500 0.2500 0.2500 1 1.81474E-05 kpt; spin; max resid(k); each band:
|
|
1.81E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57582 Average Vxc (hartree)= -0.19331
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57582
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7455E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5166E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.3387E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
)Next minimum= 6.3387E-05 at reduced coord. 0.5000 0.5156 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85488406774054E+00
|
|
hartree : 9.90644517096103E-01
|
|
xc : -1.07977373187008E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.54120245479809E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.91036639256186E+00
|
|
total_energy_eV : -7.91950970812442E+01
|
|
band_energy : -1.15163938029620E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.53904222E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.37257524E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.11273390E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.7483E-01 GPa]
|
|
- sigma(1 1)= 2.80648264E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.75750637E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.68105842E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 18 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 18, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8986895688987 -2.899E+00 1.153E-01 9.223E+02
|
|
|
|
prteigrs : about to open file t01o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56248 Average Vxc (hartree)= -0.18742
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56248
|
|
|
|
ETOT 2 -2.9103663925619 -1.168E-02 1.815E-05 3.810E+02
|
|
|
|
prteigrs : about to open file t01o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57582 Average Vxc (hartree)= -0.19331
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57582
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.53904222E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.37257524E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.11273390E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.815E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.168E-02, res2: 3.810E+02, residm: 1.815E-05, diffor: null, }
|
|
etotal : -2.91036639E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.75819690E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.53904222E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.37257524E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 9.11273390E-06, ]
|
|
pressure_GPa: -2.7483E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88678723
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.147E-06; max= 18.147E-06
|
|
0.2500 0.2500 0.2500 1 1.81474E-05 kpt; spin; max resid(k); each band:
|
|
1.81E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57582 Average Vxc (hartree)= -0.19331
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57582
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7455E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5166E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.3387E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
)Next minimum= 6.3387E-05 at reduced coord. 0.5000 0.5156 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85488406774054E+00
|
|
hartree : 9.90644517096103E-01
|
|
xc : -1.07977373187008E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.54120245479809E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.91036639256186E+00
|
|
total_energy_eV : -7.91950970812442E+01
|
|
band_energy : -1.15163938029619E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.53904222E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.37257524E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.11273390E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.7483E-01 GPa]
|
|
- sigma(1 1)= 2.80648264E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.75750637E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.68105842E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH147 functional - ixc=26
|
|
Citation for XC functional:
|
|
A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, JCP 112, 1670 (2000)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.9016600360779 -2.902E+00 1.158E-01 6.707E+02
|
|
|
|
prteigrs : about to open file t01o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56338 Average Vxc (hartree)= -0.18295
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56338
|
|
|
|
ETOT 2 -2.9129265516357 -1.127E-02 1.976E-05 2.716E+02
|
|
|
|
prteigrs : about to open file t01o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57238 Average Vxc (hartree)= -0.18397
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57238
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.07002414E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15045478E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.29443516E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.976E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.127E-02, res2: 2.716E+02, residm: 1.976E-05, diffor: null, }
|
|
etotal : -2.91292655E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.72376053E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.07002414E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.15045478E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.29443516E-06, ]
|
|
pressure_GPa: -2.6003E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88733554
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.760E-06; max= 19.760E-06
|
|
0.2500 0.2500 0.2500 1 1.97599E-05 kpt; spin; max resid(k); each band:
|
|
1.98E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57238 Average Vxc (hartree)= -0.18397
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57238
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7432E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5144E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.3314E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
)Next minimum= 6.3314E-05 at reduced coord. 0.5000 0.5156 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85467635035282E+00
|
|
hartree : 9.91383283348663E-01
|
|
xc : -1.08271842521723E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.54134896938962E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.91292655163570E+00
|
|
total_energy_eV : -7.92647625525451E+01
|
|
band_energy : -1.14475210648324E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.07002414E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15045478E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.29443516E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.6003E-01 GPa]
|
|
- sigma(1 1)= 2.66849278E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.69215629E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.44030666E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.9016600360779 -2.902E+00 1.158E-01 6.707E+02
|
|
|
|
prteigrs : about to open file t01o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.56338 Average Vxc (hartree)= -0.18295
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.56338
|
|
|
|
ETOT 2 -2.9129265516357 -1.127E-02 1.976E-05 2.716E+02
|
|
|
|
prteigrs : about to open file t01o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57238 Average Vxc (hartree)= -0.18397
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57238
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.07002414E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15045478E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.29443516E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.976E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.127E-02, res2: 2.716E+02, residm: 1.976E-05, diffor: null, }
|
|
etotal : -2.91292655E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.72376053E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.07002414E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.15045478E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.29443516E-06, ]
|
|
pressure_GPa: -2.6003E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88733554
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.760E-06; max= 19.760E-06
|
|
0.2500 0.2500 0.2500 1 1.97599E-05 kpt; spin; max resid(k); each band:
|
|
1.98E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.57238 Average Vxc (hartree)= -0.18397
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.57238
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7432E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5144E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.3314E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
)Next minimum= 6.3314E-05 at reduced coord. 0.5000 0.5156 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.85467635035282E+00
|
|
hartree : 9.91383283348664E-01
|
|
xc : -1.08271842521723E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.54134896938962E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.91292655163570E+00
|
|
total_energy_eV : -7.92647625525450E+01
|
|
band_energy : -1.14475210648324E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.07002414E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.15045478E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.29443516E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.6003E-01 GPa]
|
|
- sigma(1 1)= 2.66849278E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.69215629E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.44030666E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH407 functional - ixc=27
|
|
Citation for XC functional:
|
|
A.D. Boese, and N.C. Handy, JCP 114, 5497 (2001)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.9030415733604 -2.903E+00 1.169E-01 2.046E+03
|
|
|
|
prteigrs : about to open file t01o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55987 Average Vxc (hartree)= -0.19695
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55987
|
|
|
|
ETOT 2 -2.9156488183856 -1.261E-02 3.682E-05 1.340E+03
|
|
|
|
prteigrs : about to open file t01o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.58567 Average Vxc (hartree)= -0.21337
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.58567
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.14147617E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.09035176E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.15240114E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 3.682E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.261E-02, res2: 1.340E+03, residm: 3.682E-05, diffor: null, }
|
|
etotal : -2.91564882E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.85665651E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.14147617E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.09035176E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.15240114E-05, ]
|
|
pressure_GPa: -1.2145E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88640830
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.823E-06; max= 36.823E-06
|
|
0.2500 0.2500 0.2500 1 3.68227E-05 kpt; spin; max resid(k); each band:
|
|
3.68E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.58567 Average Vxc (hartree)= -0.21337
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.58567
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7121E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4879E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.4844
|
|
)Next minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.5156
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.83977767688111E+00
|
|
hartree : 9.87830203519282E-01
|
|
xc : -1.08349641275065E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.52484149530499E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.91564881838558E+00
|
|
total_energy_eV : -7.93388391980455E+01
|
|
band_energy : -1.17133130286429E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.14147617E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.09035176E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.15240114E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2145E+00 GPa]
|
|
- sigma(1 1)= 1.21846415E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.20342283E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.22167839E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.9030415733604 -2.903E+00 1.169E-01 2.046E+03
|
|
|
|
prteigrs : about to open file t01o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.55987 Average Vxc (hartree)= -0.19695
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55987
|
|
|
|
ETOT 2 -2.9156488183856 -1.261E-02 3.682E-05 1.340E+03
|
|
|
|
prteigrs : about to open file t01o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.58567 Average Vxc (hartree)= -0.21337
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.58567
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.14147617E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.09035176E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.15240114E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 3.682E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.261E-02, res2: 1.340E+03, residm: 3.682E-05, diffor: null, }
|
|
etotal : -2.91564882E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.85665651E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.14147617E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.09035176E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.15240114E-05, ]
|
|
pressure_GPa: -1.2145E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88640830
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 36.823E-06; max= 36.823E-06
|
|
0.2500 0.2500 0.2500 1 3.68227E-05 kpt; spin; max resid(k); each band:
|
|
3.68E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.58567 Average Vxc (hartree)= -0.21337
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.58567
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7121E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.4879E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.4844
|
|
)Next minimum= 6.2862E-05 at reduced coord. 0.5000 0.5000 0.5156
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.83977767688111E+00
|
|
hartree : 9.87830203519282E-01
|
|
xc : -1.08349641275065E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.52484149530499E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.91564881838558E+00
|
|
total_energy_eV : -7.93388391980455E+01
|
|
band_energy : -1.17133130286429E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.14147617E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.09035176E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.15240114E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2145E+00 GPa]
|
|
- sigma(1 1)= 1.21846415E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.20342283E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.22167839E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Wu Cohen functional - ixc=23
|
|
Citation for XC functional:
|
|
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8519871835509 -2.852E+00 1.137E-01 4.357E+02
|
|
|
|
prteigrs : about to open file t01o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54062 Average Vxc (hartree)= -0.17114
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54062
|
|
|
|
ETOT 2 -2.8634863466103 -1.150E-02 1.376E-05 2.314E+02
|
|
|
|
prteigrs : about to open file t01o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54979 Average Vxc (hartree)= -0.16936
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54979
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.57099766E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.72701634E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.54617629E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.376E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.150E-02, res2: 2.314E+02, residm: 1.376E-05, diffor: null, }
|
|
etotal : -2.86348635E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.49785821E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.57099766E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.72701634E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.54617629E-06, ]
|
|
pressure_GPa: 1.4558E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88387128
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.758E-06; max= 13.758E-06
|
|
0.2500 0.2500 0.2500 1 1.37580E-05 kpt; spin; max resid(k); each band:
|
|
1.38E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54979 Average Vxc (hartree)= -0.16936
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54979
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7302E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5019E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.8988E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.8995E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.82780939394479E+00
|
|
hartree : 9.78171340386443E-01
|
|
xc : -1.02613855839226E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.50840973181895E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.86348634661031E+00
|
|
total_energy_eV : -7.79194261554823E+01
|
|
band_energy : -1.09957164215310E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.57099766E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.72701634E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.54617629E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.4558E-01 GPa]
|
|
- sigma(1 1)= -1.34483371E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.39073599E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.63174112E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 24 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 24, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16869, }
|
|
cutoff_energies: {ecut: 200.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.2500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 64 64 64
|
|
ecut(hartree)= 200.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
|
|
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
|
|
- 2.00000 2.00000 960508 znucl, zion, pspdat
|
|
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.0010000
|
|
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
|
|
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
|
|
rrp= 0.0000000; h1p= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 0.00001257
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 1 bands with npw= 16869 for ikpt= 1 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 16869.000 16869.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
|
|
ETOT 1 -2.8519871054469 -2.852E+00 1.137E-01 4.357E+02
|
|
|
|
prteigrs : about to open file t01o_DS24_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54062 Average Vxc (hartree)= -0.17114
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54062
|
|
|
|
ETOT 2 -2.8634862736295 -1.150E-02 1.376E-05 2.314E+02
|
|
|
|
prteigrs : about to open file t01o_DS24_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54979 Average Vxc (hartree)= -0.16936
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54979
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.57108788E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.72710736E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.54626816E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.376E-05 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 24, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2500000E+02
|
|
convergence: {deltae: -1.150E-02, res2: 2.314E+02, residm: 1.376E-05, diffor: null, }
|
|
etotal : -2.86348627E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.49785761E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.57108788E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.72710736E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.54626816E-06, ]
|
|
pressure_GPa: 1.4558E-01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.88387125
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.758E-06; max= 13.758E-06
|
|
0.2500 0.2500 0.2500 1 1.37580E-05 kpt; spin; max resid(k); each band:
|
|
1.38E-05
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 2.645886042950 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t01o_DS24_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54979 Average Vxc (hartree)= -0.16936
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54979
|
|
Total charge density [el/Bohr^3]
|
|
) Maximum= 2.7302E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
)Next maximum= 2.5019E+00 at reduced coord. 0.0000 0.0000 0.9844
|
|
) Minimum= 6.8988E-05 at reduced coord. 0.5000 0.5000 0.5000
|
|
)Next minimum= 6.8995E-05 at reduced coord. 0.5000 0.4844 0.5000
|
|
Integrated= 2.0000E+00
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 24, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.82780929086656E+00
|
|
hartree : 9.78171275986623E-01
|
|
xc : -1.02613845169098E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.50840959806137E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.86348627362950E+00
|
|
total_energy_eV : -7.79194241695734E+01
|
|
band_energy : -1.09957152199543E+00
|
|
...
|
|
|
|
|
|
===> extra information on forces <===
|
|
ewald contribution to reduced grads
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
nonlocal contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
local psp contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
residual contribution to red. grads
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.57108788E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.72710736E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.54626816E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.4558E-01 GPa]
|
|
- sigma(1 1)= -1.34486026E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.39076277E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.63176815E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
diemac 1.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 2.00000000E+02 Hartree
|
|
etotal1 -2.8271052390E+00
|
|
etotal2 -2.8271052390E+00
|
|
etotal3 -2.8274294171E+00
|
|
etotal4 -2.8274294171E+00
|
|
etotal5 -2.8122306770E+00
|
|
etotal6 -2.8122306770E+00
|
|
etotal7 -2.8330929126E+00
|
|
etotal8 -2.8330929126E+00
|
|
etotal9 -2.8275843008E+00
|
|
etotal10 -2.8275843008E+00
|
|
etotal11 -2.8850909687E+00
|
|
etotal12 -2.8850908957E+00
|
|
etotal13 -2.9030042193E+00
|
|
etotal14 -2.9030041457E+00
|
|
etotal15 -2.9093231948E+00
|
|
etotal16 -2.9093231948E+00
|
|
etotal17 -2.9103663926E+00
|
|
etotal18 -2.9103663926E+00
|
|
etotal19 -2.9129265516E+00
|
|
etotal20 -2.9129265516E+00
|
|
etotal21 -2.9156488184E+00
|
|
etotal22 -2.9156488184E+00
|
|
etotal23 -2.8634863466E+00
|
|
etotal24 -2.8634862736E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart15 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart16 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart17 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart18 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart19 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart20 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
ixc1 1
|
|
ixc2 -20
|
|
ixc3 2
|
|
ixc4 -1009
|
|
ixc5 4
|
|
ixc6 -1002
|
|
ixc7 5
|
|
ixc8 -1004
|
|
ixc9 7
|
|
ixc10 -1012
|
|
ixc11 11
|
|
ixc12 -101130
|
|
ixc13 15
|
|
ixc14 -117130
|
|
ixc15 16
|
|
ixc16 -161
|
|
ixc17 17
|
|
ixc18 -162
|
|
ixc19 26
|
|
ixc20 -163
|
|
ixc21 27
|
|
ixc22 -164
|
|
ixc23 23
|
|
ixc24 -118130
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 24
|
|
ngfft 64 64 64
|
|
nkpt 1
|
|
nline 2
|
|
nstep 2
|
|
nsym 8
|
|
ntypat 1
|
|
occ 2.000000
|
|
prtvol 10
|
|
spgroup 47
|
|
strten1 -3.6476362223E-05 -3.6714813228E-05 -3.8653059709E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -3.6476362223E-05 -3.6714813228E-05 -3.8653059709E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -3.6252877890E-05 -3.6494582540E-05 -3.8443997938E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -3.6252877890E-05 -3.6494582540E-05 -3.8443997938E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -2.5969097938E-05 -2.6327674945E-05 -2.8106405455E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -2.5969097938E-05 -2.6327674945E-05 -2.8106405455E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -3.6963008867E-05 -3.7217041057E-05 -3.9160908958E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -3.6963008867E-05 -3.7217041057E-05 -3.9160908957E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 -3.6833013459E-05 -3.7069971949E-05 -3.9015604485E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 -3.6833013459E-05 -3.7069971949E-05 -3.9015604485E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 1.1756073696E-05 1.1674568638E-05 1.0683117619E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 1.1755979488E-05 1.1674473703E-05 1.0683021888E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 3.0672015971E-05 3.0305750208E-05 3.0958509998E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 3.0671916344E-05 3.0305649952E-05 3.0958409551E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 8.4271934547E-06 9.1555239336E-06 6.7067627633E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 8.4271934547E-06 9.1555239336E-06 6.7067627633E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 9.5390422218E-06 9.3725752421E-06 9.1127338962E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 9.5390422218E-06 9.3725752422E-06 9.1127338962E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 9.0700241379E-06 9.1504547763E-06 8.2944351613E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten20 9.0700241378E-06 9.1504547763E-06 8.2944351613E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 4.1414761694E-05 4.0903517577E-05 4.1524011448E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 4.1414761694E-05 4.0903517577E-05 4.1524011448E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten23 -4.5709976572E-06 -4.7270163351E-06 -5.5461762854E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten24 -4.5710878774E-06 -4.7271073557E-06 -5.5462681580E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
|
|
tolwfr 1.00000000E-14
|
|
typat 1
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
|
More details in the log file.
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 10.9 wall= 11.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 95 WARNINGs and 149 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 10.9 wall= 11.2
|