mirror of https://github.com/abinit/abinit.git
3442 lines
160 KiB
Plaintext
3442 lines
160 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 12h23 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Test_suite/libxc_t17/t17.abi
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- output file -> t17.abo
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- root for input files -> t17i
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- root for output files -> t17o
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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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 :
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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 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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================================================================================
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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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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
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amu 4.00260200E+00
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diemac 1.00000000E+00
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diemix 5.00000000E-01
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ecut 5.00000000E+01 Hartree
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- fftalg 512
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ixc1 1
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ixc2 -1012
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ixc3 -1024
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ixc4 -139131
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ixc5 -140131
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ixc6 -141131
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ixc7 -142131
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ixc8 -144131
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ixc9 -145131
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ixc10 -149131
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ixc11 -183131
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ixc12 -184131
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ixc13 -106143
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ixc14 -106147
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ixc15 -106148
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ixc16 -106186
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ixc17 -146
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ixc18 -170
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jdtset 1 2 3 4 5 6 7 8 9 10
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11 12 13 14 15 16 17 18
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kptopt 0
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P mkmem 1
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natom 1
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nband 1
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ndtset 18
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ngfft 32 32 32
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nkpt 1
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nline 1
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nstep 1
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nsym 48
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ntypat 1
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occ 2.000000
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prtden 0
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prteig 0
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prtwf 0
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spgroup 221
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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tolwfr 1.00000000E-14
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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.
|
|
|
|
================================================================================
|
|
== 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, }
|
|
...
|
|
|
|
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
|
|
|
|
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 -2.7457391985106 -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: 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: -2.746E+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
|
|
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: 1, }
|
|
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 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, }
|
|
...
|
|
|
|
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 -2.7462499168308 -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: 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: 2.258E+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
|
|
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: 2, }
|
|
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 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 -2.7496556027556 -2.750E+00 5.032E-01 2.276E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.68245134E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.68245134E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.68245134E-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: 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: -2.750E+00, res2: 2.276E+01, residm: 5.032E-01, diffor: null, }
|
|
etotal : -2.74965560E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.94192979E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.68245134E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.68245134E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.68245134E-04, ]
|
|
pressure_GPa: 4.9499E+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 1.91779097
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.319E-02; max= 50.319E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.49419 Average Vxc (hartree)= -0.17546
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.49419
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73732965467702E+00
|
|
hartree : 1.00224972948607E+00
|
|
xc : -1.00199354895854E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.35232264722980E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.74965560275558E+00
|
|
total_energy_eV : -7.48219340893818E+01
|
|
band_energy : -9.88385957161569E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.68245134E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.68245134E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.68245134E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.9499E+00 GPa]
|
|
- sigma(1 1)= -4.94994191E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.94994191E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.94994191E+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 -2.7893644522272 -2.789E+00 5.067E-01 3.057E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.22847718E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.22847718E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.22847718E-05 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: -2.789E+00, res2: 3.057E+02, residm: 5.067E-01, diffor: null, }
|
|
etotal : -2.78936445E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.12788204E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.22847718E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.22847718E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.22847718E-05, ]
|
|
pressure_GPa: 9.4985E-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 1.91463899
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.668E-02; max= 50.668E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.51279 Average Vxc (hartree)= -0.17405
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51279
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76763247789314E+00
|
|
hartree : 1.00851278054605E+00
|
|
xc : -1.04581060701659E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38478031291944E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.78936445222718E+00
|
|
total_energy_eV : -7.59024668349924E+01
|
|
band_energy : -1.02557640786093E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.22847718E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.22847718E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.22847718E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 9.4985E-01 GPa]
|
|
- sigma(1 1)= -9.49850621E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -9.49850621E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -9.49850621E-01 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 -2.8096044053676 -2.810E+00 5.067E-01 5.698E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.02289166E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.02289166E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.02289166E-05 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: 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: -2.810E+00, res2: 5.698E+02, residm: 5.067E-01, diffor: null, }
|
|
etotal : -2.80960441E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.22250079E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.02289166E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.02289166E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.02289166E-05, ]
|
|
pressure_GPa: -5.9516E-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 1.91256654
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.673E-02; max= 50.673E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.52225 Average Vxc (hartree)= -0.20952
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52225
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.76824622772119E+00
|
|
hartree : 1.00665437645225E+00
|
|
xc : -1.06580862699007E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.38377759182063E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.80960440536760E+00
|
|
total_energy_eV : -7.64532239692048E+01
|
|
band_energy : -1.04450015796106E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.02289166E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.02289166E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.02289166E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.9516E-01 GPa]
|
|
- sigma(1 1)= 5.95155173E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.95155173E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.95155173E-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 -2.7907402751932 -2.791E+00 5.025E-01 5.612E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.55316655E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.55316655E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.55316655E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.025E-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: -2.791E+00, res2: 5.612E+02, residm: 5.025E-01, diffor: null, }
|
|
etotal : -2.79074028E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.13481170E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 6.55316655E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 6.55316655E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 6.55316655E-06, ]
|
|
pressure_GPa: -1.9280E-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 1.91165494
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.252E-02; max= 50.252E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.51348 Average Vxc (hartree)= -0.20414
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51348
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.75456184145651E+00
|
|
hartree : 1.00142542698391E+00
|
|
xc : -1.04411240268364E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.36769635021961E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.79074027519316E+00
|
|
total_energy_eV : -7.59399048818431E+01
|
|
band_energy : -1.02696234027932E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.55316655E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.55316655E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.55316655E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.9280E-01 GPa]
|
|
- sigma(1 1)= 1.92800784E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.92800784E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.92800784E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 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 -2.7715974322676 -2.772E+00 4.999E-01 5.964E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.12723521E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.12723521E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.12723521E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.999E-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: -2.772E+00, res2: 5.964E+02, residm: 4.999E-01, diffor: null, }
|
|
etotal : -2.77159743E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.04340197E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.12723521E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.12723521E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.12723521E-06, ]
|
|
pressure_GPa: 9.2006E-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 1.91056907
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.994E-02; max= 49.994E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.50434 Average Vxc (hartree)= -0.20385
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.50434
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73910496254635E+00
|
|
hartree : 9.95579287574643E-01
|
|
xc : -1.02190945341133E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.34945343824689E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.77159743226756E+00
|
|
total_energy_eV : -7.54190016348229E+01
|
|
band_energy : -1.00868039418126E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.12723521E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.12723521E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.12723521E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 9.2006E-02 GPa]
|
|
- sigma(1 1)= -9.20064208E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -9.20064208E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -9.20064208E-02 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 -2.8323206080368 -2.832E+00 5.044E-01 3.857E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.05999676E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.05999676E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.05999676E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.044E-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: -2.832E+00, res2: 3.857E+02, residm: 5.044E-01, diffor: null, }
|
|
etotal : -2.83232061E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.30887155E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.05999676E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.05999676E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 3.05999676E-05, ]
|
|
pressure_GPa: -9.0028E-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 1.91454572
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.442E-02; max= 50.442E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.53089 Average Vxc (hartree)= -0.20277
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.53089
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78697106434015E+00
|
|
hartree : 1.01477684057058E+00
|
|
xc : -1.09312273636831E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40602698584893E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.83232060803684E+00
|
|
total_energy_eV : -7.70713632798792E+01
|
|
band_energy : -1.06177430916567E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.05999676E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.05999676E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 3.05999676E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.0028E-01 GPa]
|
|
- sigma(1 1)= 9.00281977E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.00281977E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 9.00281977E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 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 -2.7571354050544 -2.757E+00 5.116E-01 1.505E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.71322864E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.71322864E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.71322864E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.116E-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: -2.757E+00, res2: 1.505E+02, residm: 5.116E-01, diffor: null, }
|
|
etotal : -2.75713541E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.09830678E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.71322864E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.71322864E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.71322864E-04, ]
|
|
pressure_GPa: -5.0405E+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 1.91816188
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.164E-02; max= 51.164E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.50983 Average Vxc (hartree)= -0.17953
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.50983
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.81704942649622E+00
|
|
hartree : 1.02839767054438E+00
|
|
xc : -1.02493202090238E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.44273169046232E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.75713540505443E+00
|
|
total_energy_eV : -7.50254698609326E+01
|
|
band_energy : -1.01966135622029E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.71322864E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.71322864E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.71322864E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.0405E+00 GPa]
|
|
- sigma(1 1)= 5.04049182E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.04049182E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.04049182E+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 -2.7298330023699 -2.730E+00 4.984E-01 1.679E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.32663510E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.32663510E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.32663510E-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: 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: -2.730E+00, res2: 1.679E+02, residm: 4.984E-01, diffor: null, }
|
|
etotal : -2.72983300E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.85294434E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.32663510E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -9.32663510E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -9.32663510E-05, ]
|
|
pressure_GPa: 2.7440E+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 1.91298067
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.842E-02; max= 49.842E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.48529 Average Vxc (hartree)= -0.15827
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.48529
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.73106707616900E+00
|
|
hartree : 9.95105042382010E-01
|
|
xc : -9.78964141656002E-01
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.34212218853454E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.72983300236986E+00
|
|
total_energy_eV : -7.42825337011826E+01
|
|
band_energy : -9.70588867143358E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.32663510E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.32663510E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.32663510E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.7440E+00 GPa]
|
|
- sigma(1 1)= -2.74399032E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.74399032E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.74399032E+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 -0.34786942299725 -3.479E-01 3.398E+02 4.048E+08
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.43873298E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.43873298E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.43873298E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 3.398E+02 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: -3.479E-01, res2: 4.048E+08, residm: 3.398E+02, diffor: null, }
|
|
etotal : -3.47869423E-01
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.39504365E+00
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.43873298E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.43873298E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.43873298E-02, ]
|
|
pressure_GPa: 4.2329E+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 1.68245950
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.976E+01; max= 33.976E+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
|
|
Fermi (or HOMO) energy (hartree) = 2.39504 Average Vxc (hartree)= -0.14593
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
2.39504
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.71531561232204E+00
|
|
hartree : 1.18702217196994E+00
|
|
xc : -1.17359373862143E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.94169467793747E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -3.47869422997251E-01
|
|
total_energy_eV : -9.46600840233491E+00
|
|
band_energy : 4.79008729592704E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.43873298E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.43873298E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.43873298E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.2329E+02 GPa]
|
|
- sigma(1 1)= -4.23289786E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.23289786E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.23289786E+02 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 -2.8180359542924 -2.818E+00 5.112E-01 4.852E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.13357094E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13357094E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13357094E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.112E-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: -2.818E+00, res2: 4.852E+02, residm: 5.112E-01, diffor: null, }
|
|
etotal : -2.81803595E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.27342562E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.13357094E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.13357094E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.13357094E-05, ]
|
|
pressure_GPa: -3.3351E-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 1.91351702
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.115E-02; max= 51.115E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.52734 Average Vxc (hartree)= -0.21284
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52734
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77995959623202E+00
|
|
hartree : 1.01101988099063E+00
|
|
xc : -1.07650838544744E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.39758825533733E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81803595429245E+00
|
|
total_energy_eV : -7.66826580835333E+01
|
|
band_energy : -1.05468512490041E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.13357094E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.13357094E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.13357094E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3351E-01 GPa]
|
|
- sigma(1 1)= 3.33508029E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.33508029E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.33508029E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 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 -2.8199113450038 -2.820E+00 5.086E-01 1.246E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.67338951E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.67338951E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.67338951E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.086E-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: -2.820E+00, res2: 1.246E+02, residm: 5.086E-01, diffor: null, }
|
|
etotal : -2.81991135E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.21776748E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.67338951E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.67338951E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.67338951E-05, ]
|
|
pressure_GPa: 7.8654E-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 1.92279733
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.858E-02; max= 50.858E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.52178 Average Vxc (hartree)= -0.14112
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52178
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78573673883253E+00
|
|
hartree : 1.02481969444263E+00
|
|
xc : -1.08490833945390E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.41064064809469E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81991134500375E+00
|
|
total_energy_eV : -7.67336900600661E+01
|
|
band_energy : -1.04355349593218E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.67338951E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.67338951E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.67338951E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.8654E-01 GPa]
|
|
- sigma(1 1)= -7.86538217E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -7.86538217E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -7.86538217E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 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 -2.8121628136853 -2.812E+00 4.635E-01 6.737E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.57175578E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.57175578E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.57175578E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.635E-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: -2.812E+00, res2: 6.737E+02, residm: 4.635E-01, diffor: null, }
|
|
etotal : -2.81216281E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.08864861E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.57175578E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.57175578E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.57175578E-04, ]
|
|
pressure_GPa: -4.6243E+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 1.92213763
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.348E-02; max= 46.348E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.50886 Average Vxc (hartree)= -0.14182
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.50886
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.70773263174618E+00
|
|
hartree : 1.00545480856317E+00
|
|
xc : -1.07029590045061E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.32013556281368E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.81216281368527E+00
|
|
total_energy_eV : -7.65228418000076E+01
|
|
band_energy : -1.01772972284445E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.57175578E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.57175578E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.57175578E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.6243E+00 GPa]
|
|
- sigma(1 1)= 4.62426437E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.62426437E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.62426437E+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 -2.7624143096223 -2.762E+00 5.059E-01 2.637E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.97429692E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.97429692E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.97429692E-05 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: 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: -2.762E+00, res2: 2.637E+02, residm: 5.059E-01, diffor: null, }
|
|
etotal : -2.76241431E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -4.84471334E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -3.97429692E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.97429692E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.97429692E-05, ]
|
|
pressure_GPa: 1.1693E+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 1.91924177
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.586E-02; max= 50.586E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.48447 Average Vxc (hartree)= -0.12984
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.48447
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77770222047365E+00
|
|
hartree : 1.01738161293840E+00
|
|
xc : -1.02328398949169E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.39929536281234E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.76241430962230E+00
|
|
total_energy_eV : -7.51691161594894E+01
|
|
band_energy : -9.68942668745372E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -3.97429692E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -3.97429692E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.97429692E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1693E+00 GPa]
|
|
- sigma(1 1)= -1.16927833E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.16927833E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.16927833E+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 -2.8089014204576 -2.809E+00 5.039E-01 1.506E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.05593862E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.05593862E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.05593862E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.039E-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: -2.809E+00, res2: 1.506E+02, residm: 5.039E-01, diffor: null, }
|
|
etotal : -2.80890142E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.15047772E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -5.05593862E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -5.05593862E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.05593862E-06, ]
|
|
pressure_GPa: 1.4875E-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 1.92215948
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.393E-02; max= 50.393E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.51505 Average Vxc (hartree)= -0.13839
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.51505
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.77440481816461E+00
|
|
hartree : 1.02101927708041E+00
|
|
xc : -1.07200067691476E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.39740604805750E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.80890142045757E+00
|
|
total_energy_eV : -7.64340947769702E+01
|
|
band_energy : -1.03009554430824E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -5.05593862E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.05593862E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.05593862E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.4875E-01 GPa]
|
|
- sigma(1 1)= -1.48750825E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.48750825E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.48750825E-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 -2.8422699418185 -2.842E+00 5.269E-01 3.906E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.23621088E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.23621088E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.23621088E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 5.269E-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: -2.842E+00, res2: 3.906E+01, residm: 5.269E-01, diffor: null, }
|
|
etotal : -2.84226994E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.52258296E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.23621088E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.23621088E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.23621088E-04, ]
|
|
pressure_GPa: -6.5792E+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 1.92843181
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.690E-02; max= 52.690E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.55226 Average Vxc (hartree)= -0.16211
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.55226
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.88009967179642E+00
|
|
hartree : 1.06132272320714E+00
|
|
xc : -1.12908670837909E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.51968683771264E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.84226994181850E+00
|
|
total_energy_eV : -7.73420984205632E+01
|
|
band_energy : -1.10451659116384E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.23621088E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.23621088E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.23621088E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.5792E+00 GPa]
|
|
- sigma(1 1)= 6.57915843E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.57915843E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.57915843E+00 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 -2.8272063976751 -2.827E+00 4.963E-01 2.762E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.23987867E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.23987867E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.23987867E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 4.963E-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: -2.827E+00, res2: 2.762E+02, residm: 4.963E-01, diffor: null, }
|
|
etotal : -2.82720640E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.26842787E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.23987867E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.23987867E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.23987867E-06, ]
|
|
pressure_GPa: -2.4243E-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 1.92152407
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 49.628E-02; max= 49.628E-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
|
|
Fermi (or HOMO) energy (hartree) = -0.52684 Average Vxc (hartree)= -0.16890
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.52684
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.78042104590352E+00
|
|
hartree : 1.02330454898679E+00
|
|
xc : -1.09216957711085E+00
|
|
Ewald energy : -1.13491899179226E+00
|
|
psp_core : 2.01061929829747E-07
|
|
local_psp : -4.40384362472417E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
total_energy : -2.82720639767506E+00
|
|
total_energy_eV : -7.69321985385837E+01
|
|
band_energy : -1.05368557403002E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.23987867E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.23987867E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.23987867E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.4243E-01 GPa]
|
|
- sigma(1 1)= 2.42425560E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.42425560E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.42425560E-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 -2.7457391985E+00
|
|
etotal2 -2.7462499168E+00
|
|
etotal3 -2.7496556028E+00
|
|
etotal4 -2.7893644522E+00
|
|
etotal5 -2.8096044054E+00
|
|
etotal6 -2.7907402752E+00
|
|
etotal7 -2.7715974323E+00
|
|
etotal8 -2.8323206080E+00
|
|
etotal9 -2.7571354051E+00
|
|
etotal10 -2.7298330024E+00
|
|
etotal11 -3.4786942300E-01
|
|
etotal12 -2.8180359543E+00
|
|
etotal13 -2.8199113450E+00
|
|
etotal14 -2.8121628137E+00
|
|
etotal15 -2.7624143096E+00
|
|
etotal16 -2.8089014205E+00
|
|
etotal17 -2.8422699418E+00
|
|
etotal18 -2.8272063977E+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
|
|
- fftalg 512
|
|
ixc1 1
|
|
ixc2 -1012
|
|
ixc3 -1024
|
|
ixc4 -139131
|
|
ixc5 -140131
|
|
ixc6 -141131
|
|
ixc7 -142131
|
|
ixc8 -144131
|
|
ixc9 -145131
|
|
ixc10 -149131
|
|
ixc11 -183131
|
|
ixc12 -184131
|
|
ixc13 -106143
|
|
ixc14 -106147
|
|
ixc15 -106148
|
|
ixc16 -106186
|
|
ixc17 -146
|
|
ixc18 -170
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18
|
|
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 18
|
|
ngfft 32 32 32
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 221
|
|
strten1 -1.6497076909E-04 -1.6497076909E-04 -1.6497076909E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -1.6568738887E-04 -1.6568738887E-04 -1.6568738887E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -1.6824513428E-04 -1.6824513428E-04 -1.6824513428E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -3.2284771845E-05 -3.2284771845E-05 -3.2284771845E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 2.0228916557E-05 2.0228916557E-05 2.0228916557E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 6.5531665549E-06 6.5531665549E-06 6.5531665549E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -3.1272352081E-06 -3.1272352081E-06 -3.1272352081E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 3.0599967593E-05 3.0599967593E-05 3.0599967593E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 1.7132286352E-04 1.7132286352E-04 1.7132286352E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 -9.3266351042E-05 -9.3266351042E-05 -9.3266351042E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 -1.4387329823E-02 -1.4387329823E-02 -1.4387329823E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 1.1335709418E-05 1.1335709418E-05 1.1335709418E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 -2.6733895103E-05 -2.6733895103E-05 -2.6733895103E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 1.5717557761E-04 1.5717557761E-04 1.5717557761E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 -3.9742969216E-05 -3.9742969216E-05 -3.9742969216E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 -5.0559386240E-06 -5.0559386240E-06 -5.0559386240E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 2.2362108751E-04 2.2362108751E-04 2.2362108751E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 8.2398786748E-06 8.2398786748E-06 8.2398786748E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
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
|
|
|
|
================================================================================
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|
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- Timing analysis has been suppressed with timopt=0
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|
|
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|
================================================================================
|
|
|
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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= 2.4 wall= 2.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 53 WARNINGs and 77 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.4 wall= 2.5
|