mirror of https://github.com/abinit/abinit.git
7910 lines
365 KiB
Plaintext
7910 lines
365 KiB
Plaintext
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.Version 10.3.4-d of ABINIT, released Nov 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 : Sun 15 Dec 2024.
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- ( at 12h18 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Test_suite/libxc_t04/t04.abi
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- output file -> t04.abo
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- root for input files -> t04i
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- root for output files -> t04o
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DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 5 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 6 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 7 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 8 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 9 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 10 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 11 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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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 = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 13 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 14 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 15 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 16 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 17 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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================================================================================
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P This job should need less than 10.477 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
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================================================================================
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DATASET 18 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
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DATASET 19 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 19.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
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DATASET 20 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 20.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
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DATASET 21 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 48 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 = 2118 nfft = 32768 nkpt = 1
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|
================================================================================
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|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
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DATASET 22 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 22.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 23 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 27.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 32.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 33.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 34.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 35.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 36.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 37.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 38.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 39.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 40.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 41.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 42.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 43.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 2
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 2118 nfft = 32768 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 10.477 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 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 5.00000000E+01 Hartree
|
|
- fftalg 512
|
|
ixc1 -1002
|
|
ixc2 1
|
|
ixc3 -1004
|
|
ixc4 -1005
|
|
ixc5 -1006
|
|
ixc6 -1007
|
|
ixc7 -1008
|
|
ixc8 -1009
|
|
ixc9 -1010
|
|
ixc10 -1011
|
|
ixc11 -1012
|
|
ixc12 -1013
|
|
ixc13 -1014
|
|
ixc14 -1017
|
|
ixc15 -20
|
|
ixc16 -106130
|
|
ixc17 -106131
|
|
ixc18 -106132
|
|
ixc19 -106133
|
|
ixc20 -106134
|
|
ixc21 -106135
|
|
ixc22 -106136
|
|
ixc23 -101131
|
|
ixc24 -102131
|
|
ixc25 -103131
|
|
ixc26 -105131
|
|
ixc27 -107131
|
|
ixc28 -108131
|
|
ixc29 -109131
|
|
ixc30 -110131
|
|
ixc31 -111131
|
|
ixc32 -112131
|
|
ixc33 -113131
|
|
ixc34 -114131
|
|
ixc35 -115131
|
|
ixc36 -116131
|
|
ixc37 -117131
|
|
ixc38 -118131
|
|
ixc39 -119131
|
|
ixc40 -120131
|
|
ixc41 -121131
|
|
ixc42 -122131
|
|
ixc43 -123131
|
|
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 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42 43
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 43
|
|
ngfft 32 32 32
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000
|
|
spgroup 221
|
|
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
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 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
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
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 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
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.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 25.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 26.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 27.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 28.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 29.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 30.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 33.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 34.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 35.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 36.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 37.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 38.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 39.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 40.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 43.
|
|
|
|
================================================================================
|
|
== 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7301518345377 -2.730E+00 4.996E-01 2.163E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.89951458E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.89951458E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.89951458E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.996E-01 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: -2.730E+00, res2: 2.163E+01, residm: 4.996E-01, diffor: null, }
|
|
etotal : -2.73015183E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.79711582E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.89951458E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.89951458E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.89951458E-04, ]
|
|
pressure_GPa: 5.5886E+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 1.91564867
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.956E-02; max= 49.956E-02
|
|
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 t04o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.47971 Average Vxc (hartree)= -0.17619
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.47971
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.71830172269637E+00
|
|
hartree : 9.93512214287294E-01
|
|
xc : -9.77930738708877E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.32911624208218E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.73015183453772E+00
|
|
total_energy_eV : -7.42912095656891E+01
|
|
band_energy : -9.59423164850541E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.89951458E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.89951458E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.89951458E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 5.5886E+00 GPa]
|
|
- sigma(1 1)= -5.58856390E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -5.58856390E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -5.58856390E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7457391985106 -2.746E+00 5.035E-01 2.260E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 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: -2.746E+00, res2: 2.260E+01, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.74573920E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.92870930E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.64970769E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.64970769E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.64970769E-04, ]
|
|
pressure_GPa: 4.8536E+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 1.91809473
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.354E-02; max= 50.354E-02
|
|
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 t04o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49287 Average Vxc (hartree)= -0.17143
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49287
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73983853925060E+00
|
|
hartree : 1.00342902569119E+00
|
|
xc : -9.98708646553020E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35537932616907E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74573919851064E+00
|
|
total_energy_eV : -7.47153633101217E+01
|
|
band_energy : -9.85741860749021E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8536E+00 GPa]
|
|
- sigma(1 1)= -4.85360678E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.85360678E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.85360678E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7517461528382 -2.752E+00 5.036E-01 2.317E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.69389961E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.69389961E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.69389961E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.036E-01 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: -2.752E+00, res2: 2.317E+01, residm: 5.036E-01, diffor: null, }
|
|
etotal : -2.75174615E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.95280858E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.69389961E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.69389961E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.69389961E-04, ]
|
|
pressure_GPa: 4.9836E+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 1.91798345
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.363E-02; max= 50.363E-02
|
|
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 t04o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49528 Average Vxc (hartree)= -0.17465
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49528
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73771204809078E+00
|
|
hartree : 1.00261105843827E+00
|
|
xc : -1.00426347043464E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35288699820228E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.75174615283821E+00
|
|
total_energy_eV : -7.48788208501586E+01
|
|
band_energy : -9.90561715184412E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.69389961E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.69389961E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.69389961E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.9836E+00 GPa]
|
|
- sigma(1 1)= -4.98362388E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.98362388E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.98362388E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7723205899317 -2.772E+00 5.067E-01 2.512E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.58619677E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.58619677E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.58619677E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.067E-01 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: -2.772E+00, res2: 2.512E+01, residm: 5.067E-01, diffor: null, }
|
|
etotal : -2.77232059E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.08271676E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.58619677E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.58619677E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.58619677E-04, ]
|
|
pressure_GPa: 4.6668E+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 1.91944168
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.667E-02; max= 50.667E-02
|
|
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 t04o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.50827 Average Vxc (hartree)= -0.17661
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.50827
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74913972839496E+00
|
|
hartree : 1.00808123871458E+00
|
|
xc : -1.02774495717776E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.36687780913312E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.77232058993168E+00
|
|
total_energy_eV : -7.54386797556126E+01
|
|
band_energy : -1.01654335117718E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.58619677E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.58619677E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.58619677E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.6668E+00 GPa]
|
|
- sigma(1 1)= -4.66675124E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.66675124E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.66675124E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.8084333790879 -1.808E+00 4.014E-01 7.194E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.27478190E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -6.27478190E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.27478190E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.014E-01 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: -1.808E+00, res2: 7.194E+01, residm: 4.014E-01, diffor: null, }
|
|
etotal : -1.80843338E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.07512997E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -6.27478190E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -6.27478190E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -6.27478190E-04, ]
|
|
pressure_GPa: 1.8461E+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 1.79623841
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.138E-02; max= 40.138E-02
|
|
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 t04o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.10751 Average Vxc (hartree)= 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
0.10751
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.04370323037238E+00
|
|
hartree : 6.62138414768638E-01
|
|
xc : 0.00000000000000E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -3.37935623349862E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -1.80843337908793E+00
|
|
total_energy_eV : -4.92099748635985E+01
|
|
band_energy : 2.15025994493243E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -6.27478190E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -6.27478190E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.27478190E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.8461E+01 GPa]
|
|
- sigma(1 1)= -1.84610426E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.84610426E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.84610426E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7466409368168 -2.747E+00 5.036E-01 2.257E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.036E-01 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: -2.747E+00, res2: 2.257E+01, residm: 5.036E-01, diffor: null, }
|
|
etotal : -2.74664094E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.93413532E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.65280332E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.65280332E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.65280332E-04, ]
|
|
pressure_GPa: 4.8627E+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 1.91815779
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.360E-02; max= 50.360E-02
|
|
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 t04o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49341 Average Vxc (hartree)= -0.17142
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49341
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74005182923027E+00
|
|
hartree : 1.00358150086596E+00
|
|
xc : -9.99691023307304E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35566445287539E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74664093681680E+00
|
|
total_energy_eV : -7.47399008573119E+01
|
|
band_energy : -9.86827064396060E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65280332E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65280332E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65280332E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8627E+00 GPa]
|
|
- sigma(1 1)= -4.86271443E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.86271443E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.86271443E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7841996603264 -2.784E+00 5.059E-01 2.524E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.64469302E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.64469302E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.64469302E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.059E-01 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: -2.784E+00, res2: 2.524E+01, residm: 5.059E-01, diffor: null, }
|
|
etotal : -2.78419966E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.12897381E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.64469302E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.64469302E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.64469302E-04, ]
|
|
pressure_GPa: 4.8389E+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 1.91882764
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.585E-02; max= 50.585E-02
|
|
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 t04o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51290 Average Vxc (hartree)= -0.18649
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51290
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74405274222383E+00
|
|
hartree : 1.00568122587402E+00
|
|
xc : -1.03831874508806E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.36069609260584E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.78419966032637E+00
|
|
total_energy_eV : -7.57619257000224E+01
|
|
band_energy : -1.02579476232269E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.64469302E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.64469302E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.64469302E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8389E+00 GPa]
|
|
- sigma(1 1)= -4.83885310E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.83885310E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.83885310E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7460782826916 -2.746E+00 5.035E-01 2.255E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.66095321E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.66095321E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.66095321E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 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: -2.746E+00, res2: 2.255E+01, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.74607828E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.92736071E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.66095321E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.66095321E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.66095321E-04, ]
|
|
pressure_GPa: 4.8867E+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 1.91802537
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.345E-02; max= 50.345E-02
|
|
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 t04o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49274 Average Vxc (hartree)= -0.17162
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49274
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73872946599562E+00
|
|
hartree : 1.00298192448112E+00
|
|
xc : -9.98803561894498E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35406732054348E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74607828269157E+00
|
|
total_energy_eV : -7.47245902599298E+01
|
|
band_energy : -9.85472142786402E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.66095321E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.66095321E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.66095321E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8867E+00 GPa]
|
|
- sigma(1 1)= -4.88669224E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.88669224E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.88669224E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7461027283312 -2.746E+00 5.035E-01 2.256E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.66201518E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.66201518E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.66201518E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 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: -2.746E+00, res2: 2.256E+01, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.74610273E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.92748836E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.66201518E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.66201518E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.66201518E-04, ]
|
|
pressure_GPa: 4.8898E+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 1.91802754
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.346E-02; max= 50.346E-02
|
|
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 t04o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49275 Average Vxc (hartree)= -0.17162
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49275
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73875604918514E+00
|
|
hartree : 1.00299326168692E+00
|
|
xc : -9.98834156524569E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35409909194835E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74610272833119E+00
|
|
total_energy_eV : -7.47252554596133E+01
|
|
band_energy : -9.85497672443016E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.66201518E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.66201518E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.66201518E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8898E+00 GPa]
|
|
- sigma(1 1)= -4.88981667E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.88981667E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.88981667E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7424692754551 -2.742E+00 5.032E-01 2.253E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.67758786E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.67758786E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.67758786E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.032E-01 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: -2.742E+00, res2: 2.253E+01, residm: 5.032E-01, diffor: null, }
|
|
etotal : -2.74246928E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.90783976E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.67758786E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.67758786E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.67758786E-04, ]
|
|
pressure_GPa: 4.9356E+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 1.91782522
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.323E-02; max= 50.323E-02
|
|
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 t04o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49078 Average Vxc (hartree)= -0.17153
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49078
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73856821240501E+00
|
|
hartree : 1.00265951678665E+00
|
|
xc : -9.95032272121434E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35374594179497E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74246927545507E+00
|
|
total_energy_eV : -7.46263841786641E+01
|
|
band_energy : -9.81567952129584E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.67758786E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.67758786E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.67758786E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.9356E+00 GPa]
|
|
- sigma(1 1)= -4.93563306E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.93563306E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.93563306E+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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7462499168308 -2.746E+00 5.035E-01 2.258E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65687389E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65687389E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65687389E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 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: -2.746E+00, res2: 2.258E+01, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.74624992E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.93112353E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.65687389E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.65687389E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.65687389E-04, ]
|
|
pressure_GPa: 4.8747E+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 1.91811166
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.353E-02; max= 50.353E-02
|
|
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 t04o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49311 Average Vxc (hartree)= -0.17146
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49311
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73966230765765E+00
|
|
hartree : 1.00339855439137E+00
|
|
xc : -9.99202357525112E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35518963062441E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74624991683083E+00
|
|
total_energy_eV : -7.47292606623768E+01
|
|
band_energy : -9.86224706882791E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65687389E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65687389E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65687389E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8747E+00 GPa]
|
|
- sigma(1 1)= -4.87469046E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.87469046E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.87469046E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7462495922012 -2.746E+00 5.035E-01 2.258E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65687582E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65687582E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65687582E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 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: -2.746E+00, res2: 2.258E+01, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.74624959E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.93112146E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.65687582E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.65687582E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.65687582E-04, ]
|
|
pressure_GPa: 4.8747E+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 1.91811164
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.353E-02; max= 50.353E-02
|
|
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 t04o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49311 Average Vxc (hartree)= -0.17146
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49311
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73966211834239E+00
|
|
hartree : 1.00339846521243E+00
|
|
xc : -9.99201985779222E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35518939924644E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74624959220117E+00
|
|
total_energy_eV : -7.47292518287544E+01
|
|
band_energy : -9.86224291534112E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65687582E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65687582E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65687582E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8747E+00 GPa]
|
|
- sigma(1 1)= -4.87469613E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.87469613E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.87469613E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7431428121388 -2.743E+00 5.032E-01 2.212E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65641397E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65641397E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65641397E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.032E-01 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: -2.743E+00, res2: 2.212E+01, residm: 5.032E-01, diffor: null, }
|
|
etotal : -2.74314281E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.91469134E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.65641397E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.65641397E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.65641397E-04, ]
|
|
pressure_GPa: 4.8733E+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 1.91797134
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.315E-02; max= 50.315E-02
|
|
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 t04o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49147 Average Vxc (hartree)= -0.17107
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49147
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73904534277050E+00
|
|
hartree : 1.00302972841980E+00
|
|
xc : -9.95907746449963E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35439134614882E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74314281213881E+00
|
|
total_energy_eV : -7.46447120439090E+01
|
|
band_energy : -9.82938268229512E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.65641397E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.65641397E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.65641397E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8733E+00 GPa]
|
|
- sigma(1 1)= -4.87333733E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.87333733E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.87333733E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7825082588311 -2.783E+00 5.060E-01 2.582E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.67155676E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.67155676E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.67155676E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.060E-01 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: -2.783E+00, res2: 2.582E+01, residm: 5.060E-01, diffor: null, }
|
|
etotal : -2.78250826E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.11652983E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.67155676E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.67155676E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.67155676E-04, ]
|
|
pressure_GPa: 4.9179E+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 1.91877178
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.600E-02; max= 50.600E-02
|
|
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 t04o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51165 Average Vxc (hartree)= -0.18560
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51165
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74281111536733E+00
|
|
hartree : 1.00521054247741E+00
|
|
xc : -1.03636504577939E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35924608016608E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.78250825883107E+00
|
|
total_energy_eV : -7.57159003246724E+01
|
|
band_energy : -1.02330596523994E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.67155676E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.67155676E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.67155676E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.9179E+00 GPa]
|
|
- sigma(1 1)= -4.91788896E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.91788896E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.91788896E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7457391985106 -2.746E+00 5.035E-01 2.260E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 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: -2.746E+00, res2: 2.260E+01, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.74573920E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.92870930E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.64970769E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.64970769E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.64970769E-04, ]
|
|
pressure_GPa: 4.8536E+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 1.91809473
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.354E-02; max= 50.354E-02
|
|
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 t04o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49287 Average Vxc (hartree)= -0.17143
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49287
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73983853925060E+00
|
|
hartree : 1.00342902569119E+00
|
|
xc : -9.98708646553017E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35537932616908E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74573919851064E+00
|
|
total_energy_eV : -7.47153633101218E+01
|
|
band_energy : -9.85741860749018E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.64970769E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.64970769E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.64970769E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.8536E+00 GPa]
|
|
- sigma(1 1)= -4.85360678E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.85360678E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.85360678E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8135230561163 -2.814E+00 5.060E-01 1.380E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.50540297E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.50540297E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.50540297E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.060E-01 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: -2.814E+00, res2: 1.380E+02, residm: 5.060E-01, diffor: null, }
|
|
etotal : -2.81352306E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.17970785E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.50540297E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.50540297E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.50540297E-05, ]
|
|
pressure_GPa: 4.4290E-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 1.92244371
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.603E-02; max= 50.603E-02
|
|
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 t04o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51797 Average Vxc (hartree)= -0.13948
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51797
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77941217000570E+00
|
|
hartree : 1.02269079235254E+00
|
|
xc : -1.07744611621520E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40326111152899E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81352305611629E+00
|
|
total_energy_eV : -7.65598558789406E+01
|
|
band_energy : -1.03594156983345E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.50540297E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.50540297E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.50540297E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.4290E-01 GPa]
|
|
- sigma(1 1)= -4.42904770E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.42904770E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.42904770E-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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8133166911077 -2.813E+00 5.100E-01 3.825E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.90206241E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.90206241E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.90206241E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.100E-01 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: -2.813E+00, res2: 3.825E+02, residm: 5.100E-01, diffor: null, }
|
|
etotal : -2.81331669E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.23163989E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.90206241E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -8.90206241E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.90206241E-06, ]
|
|
pressure_GPa: 2.6191E-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 1.91573767
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.002E-02; max= 51.002E-02
|
|
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 t04o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52316 Average Vxc (hartree)= -0.17362
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52316
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78276247053874E+00
|
|
hartree : 1.01462438288778E+00
|
|
xc : -1.07311573459183E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40266901921205E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81331669110768E+00
|
|
total_energy_eV : -7.65542404014761E+01
|
|
band_energy : -1.04632797881094E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.90206241E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.90206241E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.90206241E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.6191E-01 GPa]
|
|
- sigma(1 1)= -2.61907674E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.61907674E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.61907674E-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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8151535790687 -2.815E+00 5.065E-01 1.700E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.42290194E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.42290194E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.42290194E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.065E-01 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: -2.815E+00, res2: 1.700E+02, residm: 5.065E-01, diffor: null, }
|
|
etotal : -2.81515358E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.19563257E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.42290194E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.42290194E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.42290194E-05, ]
|
|
pressure_GPa: 1.3013E+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 1.92308902
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.654E-02; max= 50.654E-02
|
|
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 t04o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51956 Average Vxc (hartree)= -0.13423
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51956
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78534328023364E+00
|
|
hartree : 1.02474994350218E+00
|
|
xc : -1.08008547940158E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.41024253267260E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81515357906868E+00
|
|
total_energy_eV : -7.66042246648908E+01
|
|
band_energy : -1.03912651310321E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.42290194E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.42290194E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.42290194E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3013E+00 GPa]
|
|
- sigma(1 1)= -1.30126246E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.30126246E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.30126246E+00 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8238468402181 -2.824E+00 5.100E-01 1.188E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.27424500E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.27424500E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.27424500E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.100E-01 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: -2.824E+00, res2: 1.188E+02, residm: 5.100E-01, diffor: null, }
|
|
etotal : -2.82384684E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.24003149E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.27424500E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.27424500E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.27424500E-05, ]
|
|
pressure_GPa: 9.6332E-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 1.92299389
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.999E-02; max= 50.999E-02
|
|
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 t04o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52400 Average Vxc (hartree)= -0.14223
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52400
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78931556742089E+00
|
|
hartree : 1.02603296158411E+00
|
|
xc : -1.08946815584789E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.41480842264488E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82384684021810E+00
|
|
total_energy_eV : -7.68407803310228E+01
|
|
band_energy : -1.04800629877114E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.27424500E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.27424500E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.27424500E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 9.6332E-01 GPa]
|
|
- sigma(1 1)= -9.63315974E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -9.63315974E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -9.63315974E-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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8171516437340 -2.817E+00 5.066E-01 1.366E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.39032983E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.39032983E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.39032983E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.066E-01 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: -2.817E+00, res2: 1.366E+02, residm: 5.066E-01, diffor: null, }
|
|
etotal : -2.81715164E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.19724696E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.39032983E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.39032983E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.39032983E-05, ]
|
|
pressure_GPa: 4.0905E-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 1.92262828
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.661E-02; max= 50.661E-02
|
|
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 t04o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51972 Average Vxc (hartree)= -0.14009
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51972
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78253062320569E+00
|
|
hartree : 1.02385292109723E+00
|
|
xc : -1.08171925733196E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40689713997467E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81715164373404E+00
|
|
total_energy_eV : -7.66585947694770E+01
|
|
band_energy : -1.03944939197917E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.39032983E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.39032983E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.39032983E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.0905E-01 GPa]
|
|
- sigma(1 1)= -4.09049088E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.09049088E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.09049088E-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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8677126413331 -2.868E+00 5.161E-01 2.498E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.01146390E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.01146390E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.01146390E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.161E-01 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: -2.868E+00, res2: 2.498E+02, residm: 5.161E-01, diffor: null, }
|
|
etotal : -2.86771264E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.43374585E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.01146390E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.01146390E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.01146390E-05, ]
|
|
pressure_GPa: 2.9758E-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 1.92355465
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.609E-02; max= 51.609E-02
|
|
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 t04o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.54337 Average Vxc (hartree)= -0.15714
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.54337
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.81065295457359E+00
|
|
hartree : 1.03332293882817E+00
|
|
xc : -1.13749469493825E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.43927504906626E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.86771264133308E+00
|
|
total_energy_eV : -7.80344294834890E+01
|
|
band_energy : -1.08674917040647E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.01146390E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.01146390E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.01146390E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.9758E-01 GPa]
|
|
- sigma(1 1)= -2.97582904E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.97582904E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.97582904E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8134167814006 -2.813E+00 5.037E-01 1.570E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.90449365E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.90449365E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.90449365E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.037E-01 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: -2.813E+00, res2: 1.570E+02, residm: 5.037E-01, diffor: null, }
|
|
etotal : -2.81341678E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.16919344E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.90449365E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.90449365E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.90449365E-06, ]
|
|
pressure_GPa: -5.6032E-02
|
|
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 1.92239115
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.374E-02; max= 50.374E-02
|
|
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 t04o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51692 Average Vxc (hartree)= -0.13885
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51692
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77809055960722E+00
|
|
hartree : 1.02251152004251E+00
|
|
xc : -1.07739874283049E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40170132748947E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81341678140056E+00
|
|
total_energy_eV : -7.65569639968564E+01
|
|
band_energy : -1.03383868720169E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.90449365E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.90449365E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.90449365E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.6032E-02 GPa]
|
|
- sigma(1 1)= 5.60321284E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.60321284E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.60321284E-02 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8021246699749 -2.802E+00 5.078E-01 4.637E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.95014991E-07 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.95014991E-07 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.95014991E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.078E-01 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: -2.802E+00, res2: 4.637E+02, residm: 5.078E-01, diffor: null, }
|
|
etotal : -2.80212467E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.19796500E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.95014991E-07, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.95014991E-07, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 9.95014991E-07, ]
|
|
pressure_GPa: -2.9274E-02
|
|
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 1.91274698
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.781E-02; max= 50.781E-02
|
|
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 t04o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51980 Average Vxc (hartree)= -0.20909
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51980
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76796878690512E+00
|
|
hartree : 1.00648199025170E+00
|
|
xc : -1.05810427608455E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38355238031680E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.80212466997487E+00
|
|
total_energy_eV : -7.62496900182620E+01
|
|
band_energy : -1.03959300033525E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.95014991E-07 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.95014991E-07 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.95014991E-07 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.9274E-02 GPa]
|
|
- sigma(1 1)= 2.92743468E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.92743468E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.92743468E-02 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: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8167353426672 -2.817E+00 5.052E-01 7.024E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.93029406E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.93029406E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.93029406E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.052E-01 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: -2.817E+00, res2: 7.024E+02, residm: 5.052E-01, diffor: null, }
|
|
etotal : -2.81673534E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.24554884E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.93029406E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.93029406E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.93029406E-05, ]
|
|
pressure_GPa: -1.1563E+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 1.91234909
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.525E-02; max= 50.525E-02
|
|
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 t04o_DS24_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52455 Average Vxc (hartree)= -0.20908
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52455
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 24, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76823759246576E+00
|
|
hartree : 1.00669807684321E+00
|
|
xc : -1.07310177048895E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38365045075693E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81673534266724E+00
|
|
total_energy_eV : -7.66472666413468E+01
|
|
band_energy : -1.04910976815998E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.93029406E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.93029406E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.93029406E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.1563E+00 GPa]
|
|
- sigma(1 1)= 1.15633224E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.15633224E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.15633224E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 25 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 25, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 25, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8153212546608 -2.815E+00 5.083E-01 5.652E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.27842233E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.27842233E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.27842233E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.083E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 25, }
|
|
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: -2.815E+00, res2: 5.652E+02, residm: 5.083E-01, diffor: null, }
|
|
etotal : -2.81532125E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.25034701E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.27842233E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.27842233E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.27842233E-05, ]
|
|
pressure_GPa: -6.7033E-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 1.91289665
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.826E-02; max= 50.826E-02
|
|
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 t04o_DS25_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52503 Average Vxc (hartree)= -0.21124
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52503
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 25, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77298627131597E+00
|
|
hartree : 1.00845202571718E+00
|
|
xc : -1.07249721438506E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38934354657861E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81532125466085E+00
|
|
total_energy_eV : -7.66087873497931E+01
|
|
band_energy : -1.05006940229730E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.27842233E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.27842233E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.27842233E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.7033E-01 GPa]
|
|
- sigma(1 1)= 6.70334880E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.70334880E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.70334880E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 26 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 26, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 26, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8115651541425 -2.812E+00 5.075E-01 4.258E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.60261756E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.60261756E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.60261756E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.075E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 26, }
|
|
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: -2.812E+00, res2: 4.258E+02, residm: 5.075E-01, diffor: null, }
|
|
etotal : -2.81156515E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.23894728E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.60261756E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 6.60261756E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.60261756E-06, ]
|
|
pressure_GPa: -1.9426E-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 1.91343316
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.749E-02; max= 50.749E-02
|
|
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 t04o_DS26_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52389 Average Vxc (hartree)= -0.20235
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52389
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 26, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77527790182067E+00
|
|
hartree : 1.00950102679830E+00
|
|
xc : -1.06912458797962E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.39230070405149E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81156515414247E+00
|
|
total_energy_eV : -7.65065786567707E+01
|
|
band_energy : -1.04778945690944E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.60261756E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.60261756E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.60261756E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9426E-01 GPa]
|
|
- sigma(1 1)= 1.94255683E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.94255683E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.94255683E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 27 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 27, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 27, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.3452427925821 -2.345E+00 6.453E+00 2.029E+05
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.08431831E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.08431831E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.08431831E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 6.453E+00 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 27, }
|
|
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: -2.345E+00, res2: 2.029E+05, residm: 6.453E+00, diffor: null, }
|
|
etotal : -2.34524279E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -2.87099208E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.08431831E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.08431831E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.08431831E-03, ]
|
|
pressure_GPa: 1.2016E+02
|
|
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 1.95308290
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 64.533E-01; max= 64.533E-01
|
|
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 t04o_DS27_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.28710 Average Vxc (hartree)= -0.08969
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.28710
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 27, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.84111458558292E+00
|
|
hartree : 1.37690839143138E+00
|
|
xc : -1.25796136033831E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -5.17038561852771E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.34524279258205E+00
|
|
total_energy_eV : -6.38173018738486E+01
|
|
band_energy : -5.74198416872502E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.08431831E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.08431831E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.08431831E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.2016E+02 GPa]
|
|
- sigma(1 1)= -1.20164773E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.20164773E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.20164773E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 28 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 28, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 28, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8197022830735 -2.820E+00 5.005E-01 3.708E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.25005474E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25005474E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25005474E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.005E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 28, }
|
|
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: -2.820E+00, res2: 3.708E+02, residm: 5.005E-01, diffor: null, }
|
|
etotal : -2.81970228E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.23796328E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.25005474E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.25005474E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.25005474E-05, ]
|
|
pressure_GPa: -9.5620E-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 1.91373317
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.053E-02; max= 50.053E-02
|
|
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 t04o_DS28_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52380 Average Vxc (hartree)= -0.20020
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52380
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 28, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77368304143269E+00
|
|
hartree : 1.00998452513925E+00
|
|
xc : -1.07794126920563E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.39050978970947E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81970228307350E+00
|
|
total_energy_eV : -7.67280011956313E+01
|
|
band_energy : -1.04759265611879E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.25005474E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.25005474E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.25005474E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.5620E-01 GPa]
|
|
- sigma(1 1)= 9.56198955E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.56198955E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.56198955E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 29 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 29, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 29, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8053099941703 -2.805E+00 5.156E-01 1.071E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.62730364E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.62730364E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.62730364E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.156E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 29, }
|
|
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: -2.805E+00, res2: 1.071E+03, residm: 5.156E-01, diffor: null, }
|
|
etotal : -2.80530999E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.23344063E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.62730364E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -8.62730364E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.62730364E-06, ]
|
|
pressure_GPa: 2.5382E-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 1.91265450
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.556E-02; max= 51.556E-02
|
|
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 t04o_DS29_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52334 Average Vxc (hartree)= -0.23314
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52334
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 29, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77475535038404E+00
|
|
hartree : 1.00857069096040E+00
|
|
xc : -1.06239011757583E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.39132712720862E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.80530999417033E+00
|
|
total_energy_eV : -7.63363670976633E+01
|
|
band_energy : -1.04668812678521E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.62730364E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.62730364E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.62730364E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.5382E-01 GPa]
|
|
- sigma(1 1)= -2.53823994E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.53823994E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.53823994E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 30 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 30, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 30, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8165285399831 -2.817E+00 4.962E-01 1.087E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.07320049E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.07320049E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.07320049E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.962E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 30, }
|
|
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: -2.817E+00, res2: 1.087E+03, residm: 4.962E-01, diffor: null, }
|
|
etotal : -2.81652854E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.27416841E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.07320049E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.07320049E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.07320049E-04, ]
|
|
pressure_GPa: -3.1575E+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 1.91175855
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.620E-02; max= 49.620E-02
|
|
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 t04o_DS30_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52742 Average Vxc (hartree)= -0.20660
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52742
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 30, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.74259000376681E+00
|
|
hartree : 1.00015001826337E+00
|
|
xc : -1.06984976807066E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35450000321231E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81652853998312E+00
|
|
total_energy_eV : -7.66416392541260E+01
|
|
band_energy : -1.05483368143690E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.07320049E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.07320049E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.07320049E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.1575E+00 GPa]
|
|
- sigma(1 1)= 3.15746433E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.15746433E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.15746433E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 31, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8101482428830 -2.810E+00 5.144E-01 3.416E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.54014808E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.54014808E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.54014808E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.144E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 31, }
|
|
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: -2.810E+00, res2: 3.416E+02, residm: 5.144E-01, diffor: null, }
|
|
etotal : -2.81014824E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.21224975E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.54014808E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.54014808E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.54014808E-05, ]
|
|
pressure_GPa: 7.4734E-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 1.91661497
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.442E-02; max= 51.442E-02
|
|
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 t04o_DS31_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52122 Average Vxc (hartree)= -0.17670
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52122
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 31, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78573235809772E+00
|
|
hartree : 1.01656911564752E+00
|
|
xc : -1.07093293872416E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40659798717376E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81014824288301E+00
|
|
total_energy_eV : -7.64680225405942E+01
|
|
band_energy : -1.04244995037728E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.54014808E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.54014808E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.54014808E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.4734E-01 GPa]
|
|
- sigma(1 1)= -7.47337240E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.47337240E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -7.47337240E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 32, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8099403337297 -2.810E+00 5.131E-01 3.307E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.29378385E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.29378385E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.29378385E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.131E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 32, }
|
|
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: -2.810E+00, res2: 3.307E+02, residm: 5.131E-01, diffor: null, }
|
|
etotal : -2.80994033E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.21273607E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.29378385E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.29378385E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.29378385E-05, ]
|
|
pressure_GPa: 6.7485E-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 1.91631606
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.306E-02; max= 51.306E-02
|
|
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 t04o_DS32_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52127 Average Vxc (hartree)= -0.17847
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52127
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 32, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78461301979433E+00
|
|
hartree : 1.01585124738531E+00
|
|
xc : -1.07039205744659E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40509375273246E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.80994033372974E+00
|
|
total_energy_eV : -7.64623650448164E+01
|
|
band_energy : -1.04254721485361E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.29378385E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.29378385E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.29378385E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.7485E-01 GPa]
|
|
- sigma(1 1)= -6.74854393E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.74854393E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.74854393E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 33 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 33, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 33, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8154316785726 -2.815E+00 4.984E-01 3.856E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.36330097E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.36330097E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.36330097E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.984E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 33, }
|
|
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: -2.815E+00, res2: 3.856E+02, residm: 4.984E-01, diffor: null, }
|
|
etotal : -2.81543168E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.20662652E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.36330097E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.36330097E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.36330097E-05, ]
|
|
pressure_GPa: -1.2837E+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 1.91311824
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.841E-02; max= 49.841E-02
|
|
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 t04o_DS33_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52066 Average Vxc (hartree)= -0.20221
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52066
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 33, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76526519841434E+00
|
|
hartree : 1.00691845547867E+00
|
|
xc : -1.07214445874119E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38055208299406E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81543167857257E+00
|
|
total_energy_eV : -7.66117921372423E+01
|
|
band_energy : -1.04132530462582E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.36330097E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.36330097E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.36330097E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2837E+00 GPa]
|
|
- sigma(1 1)= 1.28372725E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.28372725E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.28372725E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 34 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 34, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8209819538876 -2.821E+00 5.036E-01 6.601E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.70665887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.70665887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.70665887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.036E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 34, }
|
|
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: -2.821E+00, res2: 6.601E+02, residm: 5.036E-01, diffor: null, }
|
|
etotal : -2.82098195E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.22244947E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.70665887E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.70665887E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.70665887E-05, ]
|
|
pressure_GPa: -1.3847E+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 1.91448116
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.358E-02; max= 50.358E-02
|
|
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 t04o_DS34_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52224 Average Vxc (hartree)= -0.17393
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52224
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 34, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76950823313983E+00
|
|
hartree : 1.01021242207599E+00
|
|
xc : -1.07883449065658E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38694932771654E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82098195388764E+00
|
|
total_energy_eV : -7.67628228093694E+01
|
|
band_energy : -1.04448989380215E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.70665887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.70665887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.70665887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3847E+00 GPa]
|
|
- sigma(1 1)= 1.38474661E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.38474661E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.38474661E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 35 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 35, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 35, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8203584485278 -2.820E+00 5.035E-01 6.584E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.63595906E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.63595906E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.63595906E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.035E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 35, }
|
|
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: -2.820E+00, res2: 6.584E+02, residm: 5.035E-01, diffor: null, }
|
|
etotal : -2.82035845E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.21975077E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.63595906E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.63595906E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.63595906E-05, ]
|
|
pressure_GPa: -1.3639E+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 1.91446036
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.348E-02; max= 50.348E-02
|
|
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 t04o_DS35_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52198 Average Vxc (hartree)= -0.17375
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52198
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 35, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76915109833507E+00
|
|
hartree : 1.01007386738319E+00
|
|
xc : -1.07813279349289E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38653183002287E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82035844852783E+00
|
|
total_energy_eV : -7.67458563656848E+01
|
|
band_energy : -1.04395015420474E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.63595906E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.63595906E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.63595906E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3639E+00 GPa]
|
|
- sigma(1 1)= 1.36394602E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.36394602E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.36394602E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 36 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 36, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 36, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7582027127488 -2.758E+00 4.995E-01 3.847E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.70875670E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.70875670E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.70875670E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.995E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 36, }
|
|
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: -2.758E+00, res2: 3.847E+02, residm: 4.995E-01, diffor: null, }
|
|
etotal : -2.75820271E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.99776679E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.70875670E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.70875670E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.70875670E-05, ]
|
|
pressure_GPa: 1.0912E+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 1.91089846
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.953E-02; max= 49.953E-02
|
|
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 t04o_DS36_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.49978 Average Vxc (hartree)= -0.19760
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49978
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 36, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73843159758003E+00
|
|
hartree : 9.95186541933634E-01
|
|
xc : -1.00806831968935E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.34883374184275E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.75820271274877E+00
|
|
total_energy_eV : -7.50545127803001E+01
|
|
band_energy : -9.99553358809333E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.70875670E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.70875670E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.70875670E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0912E+00 GPa]
|
|
- sigma(1 1)= -1.09115371E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.09115371E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.09115371E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 37 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 37, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 37, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8195076522167 -2.820E+00 5.090E-01 7.256E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.29405713E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.29405713E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.29405713E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.090E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 37, }
|
|
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: -2.820E+00, res2: 7.256E+02, residm: 5.090E-01, diffor: null, }
|
|
etotal : -2.81950765E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.25730344E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.29405713E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.29405713E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.29405713E-05, ]
|
|
pressure_GPa: -1.2634E+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 1.91248385
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.902E-02; max= 50.902E-02
|
|
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 t04o_DS37_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52573 Average Vxc (hartree)= -0.21705
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52573
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 37, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76963135027606E+00
|
|
hartree : 1.00733466294505E+00
|
|
xc : -1.07624908035662E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38530579435082E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81950765221666E+00
|
|
total_energy_eV : -7.67227050206749E+01
|
|
band_energy : -1.05146068882819E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.29405713E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.29405713E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.29405713E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2634E+00 GPa]
|
|
- sigma(1 1)= 1.26335501E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.26335501E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.26335501E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 38 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 38, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 38, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7813938218350 -2.781E+00 5.053E-01 4.531E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.52551800E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.52551800E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.52551800E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.053E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 38, }
|
|
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: -2.781E+00, res2: 4.531E+02, residm: 5.053E-01, diffor: null, }
|
|
etotal : -2.78139382E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.12346220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.52551800E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.52551800E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.52551800E-05, ]
|
|
pressure_GPa: 1.0372E+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 1.91227300
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.528E-02; max= 50.528E-02
|
|
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 t04o_DS38_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51235 Average Vxc (hartree)= -0.20255
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51235
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 38, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76086401879474E+00
|
|
hartree : 1.00337882871847E+00
|
|
xc : -1.03548372229326E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.37523415632462E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.78139382183500E+00
|
|
total_energy_eV : -7.56855749517846E+01
|
|
band_energy : -1.02469243976039E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.52551800E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.52551800E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.52551800E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0372E+00 GPa]
|
|
- sigma(1 1)= -1.03724303E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.03724303E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.03724303E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 39 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 39, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 39, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8104230354063 -2.810E+00 5.102E-01 1.022E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.90254465E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.90254465E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.90254465E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.102E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 39, }
|
|
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: -2.810E+00, res2: 1.022E+03, residm: 5.102E-01, diffor: null, }
|
|
etotal : -2.81042304E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.25016257E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.90254465E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 7.90254465E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 7.90254465E-06, ]
|
|
pressure_GPa: -2.3250E-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 1.91230752
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.024E-02; max= 51.024E-02
|
|
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 t04o_DS39_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52502 Average Vxc (hartree)= -0.21776
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52502
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 39, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77370151514106E+00
|
|
hartree : 1.00783775968584E+00
|
|
xc : -1.06724858763524E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38979493186758E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81042303540626E+00
|
|
total_energy_eV : -7.64755000254261E+01
|
|
band_energy : -1.05003251485005E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.90254465E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 7.90254465E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 7.90254465E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.3250E-01 GPa]
|
|
- sigma(1 1)= 2.32500851E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.32500851E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.32500851E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 40 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 40, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 40, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7098475829458 -2.710E+00 4.914E-01 1.865E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.59598722E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.59598722E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.59598722E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.914E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 40, }
|
|
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: -2.710E+00, res2: 1.865E+02, residm: 4.914E-01, diffor: null, }
|
|
etotal : -2.70984758E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.75494177E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.59598722E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -8.59598722E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -8.59598722E-05, ]
|
|
pressure_GPa: 2.5290E+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 1.91054002
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.144E-02; max= 49.144E-02
|
|
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 t04o_DS40_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.47549 Average Vxc (hartree)= -0.16544
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.47549
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 40, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.70845527663831E+00
|
|
hartree : 9.85625147051474E-01
|
|
xc : -9.54440606984141E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.31456860892109E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.70984758294578E+00
|
|
total_energy_eV : -7.37387027816308E+01
|
|
band_energy : -9.50988354477441E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.59598722E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -8.59598722E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -8.59598722E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.5290E+00 GPa]
|
|
- sigma(1 1)= -2.52902633E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.52902633E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.52902633E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 41 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 41, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 41, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.7909166690265 -2.791E+00 5.076E-01 3.580E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.44905459E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.44905459E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.44905459E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.076E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 41, }
|
|
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: -2.791E+00, res2: 3.580E+02, residm: 5.076E-01, diffor: null, }
|
|
etotal : -2.79091667E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.15937359E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.44905459E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.44905459E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.44905459E-05, ]
|
|
pressure_GPa: 7.2054E-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 1.91284647
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.763E-02; max= 50.763E-02
|
|
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 t04o_DS41_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.51594 Average Vxc (hartree)= -0.20523
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51594
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 41, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76631484765242E+00
|
|
hartree : 1.00571257263482E+00
|
|
xc : -1.04631223175413E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38171306682929E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.79091666902650E+00
|
|
total_energy_eV : -7.59447048021526E+01
|
|
band_energy : -1.03187471784902E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.44905459E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.44905459E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.44905459E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.2054E-01 GPa]
|
|
- sigma(1 1)= -7.20536616E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.20536616E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -7.20536616E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 42 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 42, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 42, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8070374201604 -2.807E+00 5.082E-01 5.183E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.22616046E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.22616046E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.22616046E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.082E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 42, }
|
|
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: -2.807E+00, res2: 5.183E+02, residm: 5.082E-01, diffor: null, }
|
|
etotal : -2.80703742E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.21490811E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.22616046E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.22616046E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.22616046E-05, ]
|
|
pressure_GPa: -3.6075E-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 1.91270317
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.821E-02; max= 50.821E-02
|
|
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 t04o_DS42_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52149 Average Vxc (hartree)= -0.21140
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52149
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 42, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76865739516285E+00
|
|
hartree : 1.00681154856625E+00
|
|
xc : -1.06327192678711E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38431564637203E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.80703742016038E+00
|
|
total_energy_eV : -7.63833727493682E+01
|
|
band_energy : -1.04298162202864E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.22616046E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.22616046E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.22616046E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.6075E-01 GPa]
|
|
- sigma(1 1)= 3.60748801E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.60748801E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.60748801E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 43 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 43, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
|
|
cutoff_energies: {ecut: 50.0, 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= 32 32 32
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/02he.bare
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/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
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 43, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.8121984133874 -2.812E+00 5.083E-01 5.358E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.70560662E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.70560662E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.70560662E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.083E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 43, }
|
|
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: -2.812E+00, res2: 5.358E+02, residm: 5.083E-01, diffor: null, }
|
|
etotal : -2.81219841E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.23838040E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.70560662E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.70560662E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.70560662E-05, ]
|
|
pressure_GPa: -5.0181E-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 1.91288347
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.827E-02; max= 50.827E-02
|
|
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 t04o_DS43_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.52384 Average Vxc (hartree)= -0.21080
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52384
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 43, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77201214336934E+00
|
|
hartree : 1.00806462945333E+00
|
|
xc : -1.06912824137397E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38822815410577E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81219841338740E+00
|
|
total_energy_eV : -7.65238105171675E+01
|
|
band_energy : -1.04767607971139E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.70560662E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.70560662E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.70560662E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.0181E-01 GPa]
|
|
- sigma(1 1)= 5.01806707E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.01806707E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.01806707E-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 5.00000000E+01 Hartree
|
|
etotal1 -2.7301518345E+00
|
|
etotal2 -2.7457391985E+00
|
|
etotal3 -2.7517461528E+00
|
|
etotal4 -2.7723205899E+00
|
|
etotal5 -1.8084333791E+00
|
|
etotal6 -2.7466409368E+00
|
|
etotal7 -2.7841996603E+00
|
|
etotal8 -2.7460782827E+00
|
|
etotal9 -2.7461027283E+00
|
|
etotal10 -2.7424692755E+00
|
|
etotal11 -2.7462499168E+00
|
|
etotal12 -2.7462495922E+00
|
|
etotal13 -2.7431428121E+00
|
|
etotal14 -2.7825082588E+00
|
|
etotal15 -2.7457391985E+00
|
|
etotal16 -2.8135230561E+00
|
|
etotal17 -2.8133166911E+00
|
|
etotal18 -2.8151535791E+00
|
|
etotal19 -2.8238468402E+00
|
|
etotal20 -2.8171516437E+00
|
|
etotal21 -2.8677126413E+00
|
|
etotal22 -2.8134167814E+00
|
|
etotal23 -2.8021246700E+00
|
|
etotal24 -2.8167353427E+00
|
|
etotal25 -2.8153212547E+00
|
|
etotal26 -2.8115651541E+00
|
|
etotal27 -2.3452427926E+00
|
|
etotal28 -2.8197022831E+00
|
|
etotal29 -2.8053099942E+00
|
|
etotal30 -2.8165285400E+00
|
|
etotal31 -2.8101482429E+00
|
|
etotal32 -2.8099403337E+00
|
|
etotal33 -2.8154316786E+00
|
|
etotal34 -2.8209819539E+00
|
|
etotal35 -2.8203584485E+00
|
|
etotal36 -2.7582027127E+00
|
|
etotal37 -2.8195076522E+00
|
|
etotal38 -2.7813938218E+00
|
|
etotal39 -2.8104230354E+00
|
|
etotal40 -2.7098475829E+00
|
|
etotal41 -2.7909166690E+00
|
|
etotal42 -2.8070374202E+00
|
|
etotal43 -2.8121984134E+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
|
|
fcart25 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart26 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart27 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart28 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart29 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart30 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart34 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart35 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart36 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart37 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart38 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart39 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart40 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart41 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart43 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
ixc1 -1002
|
|
ixc2 1
|
|
ixc3 -1004
|
|
ixc4 -1005
|
|
ixc5 -1006
|
|
ixc6 -1007
|
|
ixc7 -1008
|
|
ixc8 -1009
|
|
ixc9 -1010
|
|
ixc10 -1011
|
|
ixc11 -1012
|
|
ixc12 -1013
|
|
ixc13 -1014
|
|
ixc14 -1017
|
|
ixc15 -20
|
|
ixc16 -106130
|
|
ixc17 -106131
|
|
ixc18 -106132
|
|
ixc19 -106133
|
|
ixc20 -106134
|
|
ixc21 -106135
|
|
ixc22 -106136
|
|
ixc23 -101131
|
|
ixc24 -102131
|
|
ixc25 -103131
|
|
ixc26 -105131
|
|
ixc27 -107131
|
|
ixc28 -108131
|
|
ixc29 -109131
|
|
ixc30 -110131
|
|
ixc31 -111131
|
|
ixc32 -112131
|
|
ixc33 -113131
|
|
ixc34 -114131
|
|
ixc35 -115131
|
|
ixc36 -116131
|
|
ixc37 -117131
|
|
ixc38 -118131
|
|
ixc39 -119131
|
|
ixc40 -120131
|
|
ixc41 -121131
|
|
ixc42 -122131
|
|
ixc43 -123131
|
|
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 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42 43
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 43
|
|
ngfft 32 32 32
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000
|
|
spgroup 221
|
|
strten1 -1.8995145809E-04 -1.8995145809E-04 -1.8995145809E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -1.6497076909E-04 -1.6497076909E-04 -1.6497076909E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -1.6938996112E-04 -1.6938996112E-04 -1.6938996112E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -1.5861967749E-04 -1.5861967749E-04 -1.5861967749E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -6.2747818971E-04 -6.2747818971E-04 -6.2747818971E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -1.6528033196E-04 -1.6528033196E-04 -1.6528033196E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -1.6446930174E-04 -1.6446930174E-04 -1.6446930174E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -1.6609532115E-04 -1.6609532115E-04 -1.6609532115E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 -1.6620151834E-04 -1.6620151834E-04 -1.6620151834E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 -1.6775878608E-04 -1.6775878608E-04 -1.6775878608E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 -1.6568738887E-04 -1.6568738887E-04 -1.6568738887E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 -1.6568758167E-04 -1.6568758167E-04 -1.6568758167E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 -1.6564139705E-04 -1.6564139705E-04 -1.6564139705E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 -1.6715567623E-04 -1.6715567623E-04 -1.6715567623E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 -1.6497076909E-04 -1.6497076909E-04 -1.6497076909E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 -1.5054029672E-05 -1.5054029672E-05 -1.5054029672E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 -8.9020624131E-06 -8.9020624131E-06 -8.9020624131E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 -4.4229019435E-05 -4.4229019435E-05 -4.4229019435E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 -3.2742449953E-05 -3.2742449953E-05 -3.2742449953E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten20 -1.3903298250E-05 -1.3903298250E-05 -1.3903298250E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 -1.0114639036E-05 -1.0114639036E-05 -1.0114639036E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 1.9044936544E-06 1.9044936544E-06 1.9044936544E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten23 9.9501499059E-07 9.9501499059E-07 9.9501499059E-07
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten24 3.9302940567E-05 3.9302940567E-05 3.9302940567E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten25 2.2784223304E-05 2.2784223304E-05 2.2784223304E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten26 6.6026175605E-06 6.6026175605E-06 6.6026175605E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten27 -4.0843183122E-03 -4.0843183122E-03 -4.0843183122E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten28 3.2500547352E-05 3.2500547352E-05 3.2500547352E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten29 -8.6273036440E-06 -8.6273036440E-06 -8.6273036440E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten30 1.0732004926E-04 1.0732004926E-04 1.0732004926E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten31 -2.5401480765E-05 -2.5401480765E-05 -2.5401480765E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten32 -2.2937838467E-05 -2.2937838467E-05 -2.2937838467E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten33 4.3633009667E-05 4.3633009667E-05 4.3633009667E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten34 4.7066588675E-05 4.7066588675E-05 4.7066588675E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten35 4.6359590628E-05 4.6359590628E-05 4.6359590628E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten36 -3.7087567049E-05 -3.7087567049E-05 -3.7087567049E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten37 4.2940571289E-05 4.2940571289E-05 4.2940571289E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten38 -3.5255180036E-05 -3.5255180036E-05 -3.5255180036E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten39 7.9025446486E-06 7.9025446486E-06 7.9025446486E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten40 -8.5959872242E-05 -8.5959872242E-05 -8.5959872242E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten41 -2.4490545910E-05 -2.4490545910E-05 -2.4490545910E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten42 1.2261604599E-05 1.2261604599E-05 1.2261604599E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten43 1.7056066170E-05 1.7056066170E-05 1.7056066170E-05
|
|
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
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 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
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
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 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolwfr 1.00000000E-14
|
|
typat 1
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] 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= 6.2 wall= 6.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 128 WARNINGs and 177 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 6.2 wall= 6.4
|