mirror of https://github.com/abinit/abinit.git
8294 lines
403 KiB
Plaintext
8294 lines
403 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 12h20 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Test_suite/libxc_t05/t05.abi
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- output file -> t05.abo
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- root for input files -> t05i
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- root for output files -> t05o
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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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 13.054 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 14.531 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 14.531 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 752 nfft = 27000 nkpt = 1
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================================================================================
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P This job should need less than 14.531 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 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 = 6
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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|
occopt = 2 xclevel = 2
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|
- mband = 4 mffmem = 1 mkmem = 1
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|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
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DATASET 19 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 19.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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|
occopt = 2 xclevel = 2
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|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 20 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 20.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
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DATASET 21 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 21.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
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|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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|
occopt = 2 xclevel = 2
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|
- mband = 4 mffmem = 1 mkmem = 1
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|
mpw = 752 nfft = 27000 nkpt = 1
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|
================================================================================
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|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
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DATASET 22 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 22.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 27.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 32.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 33.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 34.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 35.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 36.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 37.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 38.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 39.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 40.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 41.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 42.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
|
|
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
|
|
occopt = 2 xclevel = 2
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 752 nfft = 27000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 14.531 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.414 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 2.08980370E+02
|
|
diemac 2.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 1.00000000E+01 Hartree
|
|
- fftalg 512
|
|
istwfk 2
|
|
ixc1 1
|
|
ixc2 -1004
|
|
ixc3 -1005
|
|
ixc4 -1006
|
|
ixc5 -1007
|
|
ixc6 -1008
|
|
ixc7 -1009
|
|
ixc8 -1010
|
|
ixc9 -1011
|
|
ixc10 -1012
|
|
ixc11 -1013
|
|
ixc12 -1014
|
|
ixc13 -1017
|
|
ixc14 -20
|
|
ixc15 -106130
|
|
ixc16 -106131
|
|
ixc17 -106132
|
|
ixc18 -106133
|
|
ixc19 -106134
|
|
ixc20 -106135
|
|
ixc21 -106136
|
|
ixc22 -101131
|
|
ixc23 -102131
|
|
ixc24 -103131
|
|
ixc25 -105131
|
|
ixc26 -107131
|
|
ixc27 -108131
|
|
ixc28 -109131
|
|
ixc29 -110131
|
|
ixc30 -111131
|
|
ixc31 -112131
|
|
ixc32 -113131
|
|
ixc33 -114131
|
|
ixc34 -115131
|
|
ixc35 -116131
|
|
ixc36 -117131
|
|
ixc37 -118131
|
|
ixc38 -119131
|
|
ixc39 -120131
|
|
ixc40 -121131
|
|
ixc41 -122131
|
|
ixc42 -123131
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 4 4
|
|
ndtset 42
|
|
ngfft 30 30 30
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000
|
|
occopt 2
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 221
|
|
spinat 1.0000000000E+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 83.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 25.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 26.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 27.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 28.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 29.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 30.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 33.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 34.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 35.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 36.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 37.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 38.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 39.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 40.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
================================================================================
|
|
== 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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.73973578E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0180972074133 -5.018E+00 1.637E-01 1.349E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88637854E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88637854E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88637854E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.637E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.018E+00, res2: 1.349E+02, residm: 1.637E-01, diffor: null, }
|
|
etotal : -5.01809721E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34588911E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88637854E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88637854E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88637854E-04, ]
|
|
pressure_GPa: -8.4920E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.634810 0.405646 1.040457 0.229164
|
|
---------------------------------------------------------------------
|
|
Sum: 0.634810 0.405646 1.040457 0.229164
|
|
Total magnetization (from the atomic spheres): 0.229164
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.990E-02; max= 16.372E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13459 Average Vxc (hartree)= -0.17686
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43640 -0.06621 -0.05258 0.13459
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43640 -0.06621 -0.05258 0.13459
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26803408679734E+00
|
|
hartree : 5.55283713510302E-01
|
|
xc : -1.04250713166760E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51296022976421E+00
|
|
non_local_psp : 8.67006252529756E-02
|
|
total_energy : -5.01809720741325E+00
|
|
total_energy_eV : -1.36549369357716E+02
|
|
band_energy : -8.57000710074234E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88637854E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88637854E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88637854E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4920E+00 GPa]
|
|
- sigma(1 1)= 8.49201741E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.49201741E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.49201741E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0653626293893 -5.065E+00 1.638E-01 1.615E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.94117217E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.94117217E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.94117217E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.638E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.065E+00, res2: 1.615E+02, residm: 1.638E-01, diffor: null, }
|
|
etotal : -5.06536263E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.31266358E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.94117217E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.94117217E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.94117217E-04, ]
|
|
pressure_GPa: -8.6532E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635132 0.405624 1.040756 0.229508
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635132 0.405624 1.040756 0.229508
|
|
Total magnetization (from the atomic spheres): 0.229508
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.000E-02; max= 16.379E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13127 Average Vxc (hartree)= -0.16593
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44020 -0.06997 -0.05626 0.13127
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44020 -0.06997 -0.05626 0.13127
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26914392771120E+00
|
|
hartree : 5.56664525217029E-01
|
|
xc : -1.08973304331004E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51550747259469E+00
|
|
non_local_psp : 8.67177051293081E-02
|
|
total_energy : -5.06536262938926E+00
|
|
total_energy_eV : -1.37835526898410E+02
|
|
band_energy : -8.75365892327714E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.94117217E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.94117217E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.94117217E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.6532E+00 GPa]
|
|
- sigma(1 1)= 8.65322581E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.65322581E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.65322581E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0692419077355 -5.069E+00 1.639E-01 1.372E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.92571240E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.92571240E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.92571240E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.639E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.069E+00, res2: 1.372E+02, residm: 1.639E-01, diffor: null, }
|
|
etotal : -5.06924191E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.28747178E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.92571240E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.92571240E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.92571240E-04, ]
|
|
pressure_GPa: -8.6077E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.639315 0.406715 1.046030 0.232599
|
|
---------------------------------------------------------------------
|
|
Sum: 0.639315 0.406715 1.046030 0.232599
|
|
Total magnetization (from the atomic spheres): 0.232599
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.040E-02; max= 16.389E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.12875 Average Vxc (hartree)= -0.17656
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44841 -0.07637 -0.06210 0.12875
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44841 -0.07637 -0.06210 0.12875
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27699603316490E+00
|
|
hartree : 5.65557954021222E-01
|
|
xc : -1.09155563041854E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.53474270812674E+00
|
|
non_local_psp : 8.71507151656865E-02
|
|
total_energy : -5.06924190773553E+00
|
|
total_energy_eV : -1.37941087430590E+02
|
|
band_energy : -9.06541250339212E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.92571240E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.92571240E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.92571240E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.6077E+00 GPa]
|
|
- sigma(1 1)= 8.60774162E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.60774162E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.60774162E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -3.7548965417235 -3.755E+00 1.902E-01 1.014E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.70629639E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.70629639E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.70629639E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.902E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -3.755E+00, res2: 1.014E+03, residm: 1.902E-01, diffor: null, }
|
|
etotal : -3.75489654E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.78371443E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.70629639E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.70629639E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.70629639E-04, ]
|
|
pressure_GPa: -5.0201E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.486930 0.337960 0.824890 0.148969
|
|
---------------------------------------------------------------------
|
|
Sum: 0.486930 0.337960 0.824890 0.148969
|
|
Total magnetization (from the atomic spheres): 0.148969
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.806E-02; max= 19.017E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.27837 Average Vxc (hartree)= 0.00000
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.08449 0.15843 0.19723 0.27837
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.08449 0.15843 0.19723 0.27837
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.02640304769569E+00
|
|
hartree : 2.55154855296548E-01
|
|
xc : 0.00000000000000E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -1.73946067682080E+00
|
|
non_local_psp : 7.56545036471194E-02
|
|
total_energy : -3.75489654172350E+00
|
|
total_energy_eV : -1.02175931151425E+02
|
|
band_energy : 4.65046119175258E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.70629639E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.70629639E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.70629639E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.0201E+00 GPa]
|
|
- sigma(1 1)= 5.02009644E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.02009644E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.02009644E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0191538895842 -5.019E+00 1.637E-01 1.318E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88726542E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88726542E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88726542E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.637E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.019E+00, res2: 1.318E+02, residm: 1.637E-01, diffor: null, }
|
|
etotal : -5.01915389E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34622036E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88726542E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88726542E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88726542E-04, ]
|
|
pressure_GPa: -8.4946E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635171 0.405769 1.040940 0.229403
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635171 0.405769 1.040940 0.229403
|
|
Total magnetization (from the atomic spheres): 0.229403
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.992E-02; max= 16.372E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13462 Average Vxc (hartree)= -0.17810
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43685 -0.06647 -0.05280 0.13462
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43685 -0.06647 -0.05280 0.13462
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26855831021388E+00
|
|
hartree : 5.55834212497499E-01
|
|
xc : -1.04333938720527E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51429606519792E+00
|
|
non_local_psp : 8.67373116496551E-02
|
|
total_energy : -5.01915388958421E+00
|
|
total_energy_eV : -1.36578123141888E+02
|
|
band_energy : -8.58361780904243E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88726542E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88726542E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88726542E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4946E+00 GPa]
|
|
- sigma(1 1)= 8.49462670E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.49462670E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.49462670E+00 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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.1044330098917 -5.104E+00 1.638E-01 1.336E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.90184952E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.90184952E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.90184952E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.638E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.104E+00, res2: 1.336E+02, residm: 1.638E-01, diffor: null, }
|
|
etotal : -5.10443301E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.19040503E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.90184952E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.90184952E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.90184952E-04, ]
|
|
pressure_GPa: -8.5375E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.637313 0.406146 1.043459 0.231167
|
|
---------------------------------------------------------------------
|
|
Sum: 0.637313 0.406146 1.043459 0.231167
|
|
Total magnetization (from the atomic spheres): 0.231167
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.022E-02; max= 16.384E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.11904 Average Vxc (hartree)= -0.19004
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.45532 -0.08419 -0.07019 0.11904
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.45532 -0.08419 -0.07019 0.11904
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27352362172677E+00
|
|
hartree : 5.61754496586986E-01
|
|
xc : -1.12782939855987E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.52619638141961E+00
|
|
non_local_psp : 8.69629233160697E-02
|
|
total_energy : -5.10443300989171E+00
|
|
total_energy_eV : -1.38898686019818E+02
|
|
band_energy : -9.45979049674574E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.90184952E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.90184952E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.90184952E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5375E+00 GPa]
|
|
- sigma(1 1)= 8.53753461E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.53753461E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.53753461E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0182220884986 -5.018E+00 1.638E-01 1.382E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88293849E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88293849E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88293849E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.638E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.018E+00, res2: 1.382E+02, residm: 1.638E-01, diffor: null, }
|
|
etotal : -5.01822209E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34402988E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88293849E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88293849E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88293849E-04, ]
|
|
pressure_GPa: -8.4819E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635106 0.405701 1.040807 0.229405
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635106 0.405701 1.040807 0.229405
|
|
Total magnetization (from the atomic spheres): 0.229405
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.995E-02; max= 16.376E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13440 Average Vxc (hartree)= -0.17520
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43704 -0.06674 -0.05306 0.13440
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43704 -0.06674 -0.05306 0.13440
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26865013305390E+00
|
|
hartree : 5.55964727145736E-01
|
|
xc : -1.04247519863787E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51442455738135E+00
|
|
non_local_psp : 8.67110788630137E-02
|
|
total_energy : -5.01822208849863E+00
|
|
total_energy_eV : -1.36552767544867E+02
|
|
band_energy : -8.59480411847378E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88293849E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88293849E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88293849E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4819E+00 GPa]
|
|
- sigma(1 1)= 8.48189645E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.48189645E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.48189645E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0182220884986 -5.018E+00 1.638E-01 1.382E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88293849E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88293849E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88293849E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.638E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.018E+00, res2: 1.382E+02, residm: 1.638E-01, diffor: null, }
|
|
etotal : -5.01822209E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34402988E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88293849E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88293849E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88293849E-04, ]
|
|
pressure_GPa: -8.4819E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635106 0.405701 1.040807 0.229405
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635106 0.405701 1.040807 0.229405
|
|
Total magnetization (from the atomic spheres): 0.229405
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.995E-02; max= 16.376E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13440 Average Vxc (hartree)= -0.17520
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43704 -0.06674 -0.05306 0.13440
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43704 -0.06674 -0.05306 0.13440
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26865013305390E+00
|
|
hartree : 5.55964727145736E-01
|
|
xc : -1.04247519863787E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51442455738135E+00
|
|
non_local_psp : 8.67110788630137E-02
|
|
total_energy : -5.01822208849863E+00
|
|
total_energy_eV : -1.36552767544867E+02
|
|
band_energy : -8.59480411847378E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88293849E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88293849E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88293849E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4819E+00 GPa]
|
|
- sigma(1 1)= 8.48189645E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.48189645E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.48189645E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0134220802775 -5.013E+00 1.638E-01 1.384E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.87423488E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.87423488E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.87423488E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.638E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.013E+00, res2: 1.384E+02, residm: 1.638E-01, diffor: null, }
|
|
etotal : -5.01342208E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34467807E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.87423488E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.87423488E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.87423488E-04, ]
|
|
pressure_GPa: -8.4563E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.633944 0.405301 1.039245 0.228642
|
|
---------------------------------------------------------------------
|
|
Sum: 0.633944 0.405301 1.039245 0.228642
|
|
Total magnetization (from the atomic spheres): 0.228642
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.991E-02; max= 16.380E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13447 Average Vxc (hartree)= -0.17609
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43547 -0.06577 -0.05221 0.13447
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43547 -0.06577 -0.05221 0.13447
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26690215521684E+00
|
|
hartree : 5.54054798130493E-01
|
|
xc : -1.03836691479681E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.50993272479635E+00
|
|
non_local_psp : 8.65688775103872E-02
|
|
total_energy : -5.01342208027750E+00
|
|
total_energy_eV : -1.36422152678631E+02
|
|
band_energy : -8.54453071578273E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.87423488E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.87423488E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.87423488E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4563E+00 GPa]
|
|
- sigma(1 1)= 8.45628954E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.45628954E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.45628954E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0185485571490 -5.019E+00 1.637E-01 1.341E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88687817E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88687817E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88687817E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.637E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.019E+00, res2: 1.341E+02, residm: 1.637E-01, diffor: null, }
|
|
etotal : -5.01854856E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34573870E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88687817E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88687817E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88687817E-04, ]
|
|
pressure_GPa: -8.4935E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635055 0.405725 1.040780 0.229330
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635055 0.405725 1.040780 0.229330
|
|
Total magnetization (from the atomic spheres): 0.229330
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.991E-02; max= 16.373E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13457 Average Vxc (hartree)= -0.17706
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43675 -0.06643 -0.05277 0.13457
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43675 -0.06643 -0.05277 0.13457
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26840938098316E+00
|
|
hartree : 5.55681777890312E-01
|
|
xc : -1.04280981589753E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51390542864681E+00
|
|
non_local_psp : 8.67238000639173E-02
|
|
total_energy : -5.01854855714901E+00
|
|
total_energy_eV : -1.36561651208631E+02
|
|
band_energy : -8.58136035201352E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88687817E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88687817E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88687817E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4935E+00 GPa]
|
|
- sigma(1 1)= 8.49348738E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.49348738E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.49348738E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0185482805369 -5.019E+00 1.637E-01 1.341E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88687823E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88687823E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88687823E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.637E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.019E+00, res2: 1.341E+02, residm: 1.637E-01, diffor: null, }
|
|
etotal : -5.01854828E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34573916E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88687823E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88687823E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88687823E-04, ]
|
|
pressure_GPa: -8.4935E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635055 0.405725 1.040780 0.229330
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635055 0.405725 1.040780 0.229330
|
|
Total magnetization (from the atomic spheres): 0.229330
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.991E-02; max= 16.373E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13457 Average Vxc (hartree)= -0.17706
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43675 -0.06643 -0.05277 0.13457
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43675 -0.06643 -0.05277 0.13457
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26840927627218E+00
|
|
hartree : 5.55681659533132E-01
|
|
xc : -1.04280957067268E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51390516785187E+00
|
|
non_local_psp : 8.67237937243894E-02
|
|
total_energy : -5.01854828053690E+00
|
|
total_energy_eV : -1.36561643681633E+02
|
|
band_energy : -8.58135554952723E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88687823E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88687823E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88687823E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4935E+00 GPa]
|
|
- sigma(1 1)= 8.49348754E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.49348754E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.49348754E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0125653467903 -5.013E+00 1.637E-01 1.351E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88065099E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88065099E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88065099E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.637E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.013E+00, res2: 1.351E+02, residm: 1.637E-01, diffor: null, }
|
|
etotal : -5.01256535E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.35131538E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88065099E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88065099E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88065099E-04, ]
|
|
pressure_GPa: -8.4752E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.634296 0.405602 1.039898 0.228694
|
|
---------------------------------------------------------------------
|
|
Sum: 0.634296 0.405602 1.039898 0.228694
|
|
Total magnetization (from the atomic spheres): 0.228694
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.978E-02; max= 16.366E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13513 Average Vxc (hartree)= -0.17692
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43509 -0.06502 -0.05151 0.13513
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43509 -0.06502 -0.05151 0.13513
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26662674962775E+00
|
|
hartree : 5.53583985419730E-01
|
|
xc : -1.03715909258194E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.50963743307877E+00
|
|
non_local_psp : 8.66687153649683E-02
|
|
total_energy : -5.01256534679033E+00
|
|
total_energy_eV : -1.36398839774846E+02
|
|
band_energy : -8.51577492866318E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88065099E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88065099E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88065099E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4752E+00 GPa]
|
|
- sigma(1 1)= 8.47516640E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.47516640E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.47516640E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.1043034235183 -5.104E+00 1.639E-01 1.348E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89861986E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89861986E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89861986E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.639E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.104E+00, res2: 1.348E+02, residm: 1.639E-01, diffor: null, }
|
|
etotal : -5.10430342E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.19767899E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.89861986E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.89861986E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.89861986E-04, ]
|
|
pressure_GPa: -8.5280E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.637592 0.406103 1.043695 0.231489
|
|
---------------------------------------------------------------------
|
|
Sum: 0.637592 0.406103 1.043695 0.231489
|
|
Total magnetization (from the atomic spheres): 0.231489
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.032E-02; max= 16.391E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.11977 Average Vxc (hartree)= -0.18800
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.45502 -0.08389 -0.06981 0.11977
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.45502 -0.08389 -0.06981 0.11977
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27463202828421E+00
|
|
hartree : 5.63135651446687E-01
|
|
xc : -1.12772024809232E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.52867804967351E+00
|
|
non_local_psp : 8.69754660586749E-02
|
|
total_energy : -5.10430342351832E+00
|
|
total_energy_eV : -1.38895159795269E+02
|
|
band_energy : -9.43979968944627E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89861986E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89861986E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89861986E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5280E+00 GPa]
|
|
- sigma(1 1)= 8.52803263E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.52803263E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.52803263E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0180972840136 -5.018E+00 1.637E-01 1.349E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88637889E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88637889E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88637889E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.637E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.018E+00, res2: 1.349E+02, residm: 1.637E-01, diffor: null, }
|
|
etotal : -5.01809728E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.34588911E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88637889E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88637889E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88637889E-04, ]
|
|
pressure_GPa: -8.4920E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.634810 0.405646 1.040457 0.229164
|
|
---------------------------------------------------------------------
|
|
Sum: 0.634810 0.405646 1.040457 0.229164
|
|
Total magnetization (from the atomic spheres): 0.229164
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.990E-02; max= 16.372E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13459 Average Vxc (hartree)= -0.17686
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43640 -0.06621 -0.05258 0.13459
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43640 -0.06621 -0.05258 0.13459
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26803408679734E+00
|
|
hartree : 5.55283713510302E-01
|
|
xc : -1.04250720826790E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51296022976421E+00
|
|
non_local_psp : 8.67006252529755E-02
|
|
total_energy : -5.01809728401355E+00
|
|
total_energy_eV : -1.36549371442116E+02
|
|
band_energy : -8.57000710074234E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88637889E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88637889E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88637889E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4920E+00 GPa]
|
|
- sigma(1 1)= 8.49201846E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.49201846E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.49201846E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0523088087981 -5.052E+00 1.654E-01 1.432E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80560599E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80560599E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80560599E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.654E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.052E+00, res2: 1.432E+02, residm: 1.654E-01, diffor: null, }
|
|
etotal : -5.05230881E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.53587158E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80560599E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80560599E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80560599E-04, ]
|
|
pressure_GPa: -8.2544E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.646612 0.406519 1.053131 0.240093
|
|
---------------------------------------------------------------------
|
|
Sum: 0.646612 0.406519 1.053131 0.240093
|
|
Total magnetization (from the atomic spheres): 0.240093
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.270E-02; max= 16.542E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.15359 Average Vxc (hartree)= -0.16322
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44256 -0.07059 -0.05447 0.15359
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44256 -0.07059 -0.05447 0.15359
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30460541153147E+00
|
|
hartree : 5.93777657285076E-01
|
|
xc : -1.07566716735466E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.58938386457464E+00
|
|
non_local_psp : 8.70074258566988E-02
|
|
total_energy : -5.05230880879811E+00
|
|
total_energy_eV : -1.37480314375465E+02
|
|
band_energy : -8.56593983222334E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80560599E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80560599E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80560599E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2544E+00 GPa]
|
|
- sigma(1 1)= 8.25437640E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.25437640E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.25437640E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -4.9909140317055 -4.991E+00 1.630E-01 1.675E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80819736E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80819736E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80819736E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.630E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.991E+00, res2: 1.675E+02, residm: 1.630E-01, diffor: null, }
|
|
etotal : -4.99091403E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.53279786E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80819736E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80819736E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80819736E-04, ]
|
|
pressure_GPa: -8.2620E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.643883 0.409498 1.053381 0.234385
|
|
---------------------------------------------------------------------
|
|
Sum: 0.643883 0.409498 1.053381 0.234385
|
|
Total magnetization (from the atomic spheres): 0.234385
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.957E-02; max= 16.302E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.15328 Average Vxc (hartree)= -0.15192
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43235 -0.05793 -0.04342 0.15328
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43235 -0.05793 -0.04342 0.15328
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.28482707555536E+00
|
|
hartree : 5.70741349737639E-01
|
|
xc : -1.01308002877327E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.54908163358596E+00
|
|
non_local_psp : 8.83274769027761E-02
|
|
total_energy : -4.99091403170551E+00
|
|
total_energy_eV : -1.35809677528999E+02
|
|
band_energy : -8.12779395193743E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80819736E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80819736E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80819736E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2620E+00 GPa]
|
|
- sigma(1 1)= 8.26200049E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.26200049E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.26200049E+00 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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0606615838347 -5.061E+00 1.647E-01 1.335E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.78364617E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.78364617E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.78364617E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.647E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.061E+00, res2: 1.335E+02, residm: 1.647E-01, diffor: null, }
|
|
etotal : -5.06066158E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.46982456E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.78364617E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.78364617E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.78364617E-04, ]
|
|
pressure_GPa: -8.1898E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.646529 0.407678 1.054207 0.238851
|
|
---------------------------------------------------------------------
|
|
Sum: 0.646529 0.407678 1.054207 0.238851
|
|
Total magnetization (from the atomic spheres): 0.238851
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.190E-02; max= 16.474E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14698 Average Vxc (hartree)= -0.16951
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44437 -0.07152 -0.05589 0.14698
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44437 -0.07152 -0.05589 0.14698
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30288147930863E+00
|
|
hartree : 5.92947594956251E-01
|
|
xc : -1.08518186880532E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.58662324280135E+00
|
|
non_local_psp : 8.79627250491795E-02
|
|
total_energy : -5.06066158383467E+00
|
|
total_energy_eV : -1.37707604943281E+02
|
|
band_energy : -8.69180788272268E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.78364617E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.78364617E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.78364617E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.1898E+00 GPa]
|
|
- sigma(1 1)= 8.18976840E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.18976840E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.18976840E+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: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !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 -5.0637781481184 -5.064E+00 1.647E-01 1.373E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80501453E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80501453E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80501453E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.647E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.064E+00, res2: 1.373E+02, residm: 1.647E-01, diffor: null, }
|
|
etotal : -5.06377815E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.49716846E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80501453E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80501453E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80501453E-04, ]
|
|
pressure_GPa: -8.2526E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.647526 0.407626 1.055152 0.239901
|
|
---------------------------------------------------------------------
|
|
Sum: 0.647526 0.407626 1.055152 0.239901
|
|
Total magnetization (from the atomic spheres): 0.239901
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.211E-02; max= 16.472E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14972 Average Vxc (hartree)= -0.16599
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44512 -0.07210 -0.05618 0.14972
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44512 -0.07210 -0.05618 0.14972
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30417160184057E+00
|
|
hartree : 5.93914646754021E-01
|
|
xc : -1.08689970156964E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.59004390915810E+00
|
|
non_local_psp : 8.77274855568349E-02
|
|
total_energy : -5.06377814811837E+00
|
|
total_energy_eV : -1.37792410970329E+02
|
|
band_energy : -8.68805031587851E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80501453E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80501453E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80501453E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2526E+00 GPa]
|
|
- sigma(1 1)= 8.25263629E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.25263629E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.25263629E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.0540642910105 -5.054E+00 1.654E-01 1.429E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80720860E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80720860E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80720860E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.654E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.054E+00, res2: 1.429E+02, residm: 1.654E-01, diffor: null, }
|
|
etotal : -5.05406429E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.53137149E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80720860E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80720860E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80720860E-04, ]
|
|
pressure_GPa: -8.2591E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.646957 0.406753 1.053711 0.240204
|
|
---------------------------------------------------------------------
|
|
Sum: 0.646957 0.406753 1.053711 0.240204
|
|
Total magnetization (from the atomic spheres): 0.240204
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.270E-02; max= 16.544E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.15314 Average Vxc (hartree)= -0.16311
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44307 -0.07080 -0.05471 0.15314
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44307 -0.07080 -0.05471 0.15314
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30480280147176E+00
|
|
hartree : 5.93952711635249E-01
|
|
xc : -1.07727402141767E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.58999795058729E+00
|
|
non_local_psp : 8.71004394294771E-02
|
|
total_energy : -5.05406429101055E+00
|
|
total_energy_eV : -1.37528083475807E+02
|
|
band_energy : -8.58510407202957E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80720860E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80720860E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80720860E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2591E+00 GPa]
|
|
- sigma(1 1)= 8.25909145E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.25909145E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.25909145E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.0886308754905 -5.089E+00 1.647E-01 1.421E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.84589360E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.84589360E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.84589360E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.647E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.089E+00, res2: 1.421E+02, residm: 1.647E-01, diffor: null, }
|
|
etotal : -5.08863088E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.47299269E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.84589360E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.84589360E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.84589360E-04, ]
|
|
pressure_GPa: -8.3729E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.650471 0.409445 1.059916 0.241026
|
|
---------------------------------------------------------------------
|
|
Sum: 0.650471 0.409445 1.059916 0.241026
|
|
Total magnetization (from the atomic spheres): 0.241026
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.182E-02; max= 16.467E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14730 Average Vxc (hartree)= -0.16569
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.45211 -0.07649 -0.06053 0.14730
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.45211 -0.07649 -0.06053 0.14730
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30372196088549E+00
|
|
hartree : 5.90611016300408E-01
|
|
xc : -1.10899659516995E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.58923877335681E+00
|
|
non_local_psp : 8.79197873924414E-02
|
|
total_energy : -5.08863087549048E+00
|
|
total_energy_eV : -1.38468688074819E+02
|
|
band_energy : -8.93937265801977E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.84589360E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.84589360E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.84589360E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.3729E+00 GPa]
|
|
- sigma(1 1)= 8.37290663E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.37290663E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.37290663E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.0463479463523 -5.046E+00 1.662E-01 1.490E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80967927E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80967927E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80967927E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.662E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.046E+00, res2: 1.490E+02, residm: 1.662E-01, diffor: null, }
|
|
etotal : -5.04634795E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.55778181E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80967927E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80967927E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80967927E-04, ]
|
|
pressure_GPa: -8.2664E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.646784 0.406230 1.053013 0.240554
|
|
---------------------------------------------------------------------
|
|
Sum: 0.646784 0.406230 1.053013 0.240554
|
|
Total magnetization (from the atomic spheres): 0.240554
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.328E-02; max= 16.620E-02
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.15578 Average Vxc (hartree)= -0.16021
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44169 -0.06976 -0.05354 0.15578
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.44169 -0.06976 -0.05354 0.15578
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30543153094181E+00
|
|
hartree : 5.93801052392623E-01
|
|
xc : -1.06949654429208E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.59002085848938E+00
|
|
non_local_psp : 8.65851446367852E-02
|
|
total_energy : -5.04634794635231E+00
|
|
total_energy_eV : -1.37318111059315E+02
|
|
band_energy : -8.50891940317420E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80967927E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80967927E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80967927E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2664E+00 GPa]
|
|
- sigma(1 1)= 8.26636042E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.26636042E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.26636042E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9684207113469 -4.968E+00 1.624E-01 2.133E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.90726099E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.90726099E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.90726099E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.624E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.968E+00, res2: 2.133E+02, residm: 1.624E-01, diffor: null, }
|
|
etotal : -4.96842071E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.40118674E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.90726099E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.90726099E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.90726099E-04, ]
|
|
pressure_GPa: -8.5535E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635689 0.409069 1.044758 0.226620
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635689 0.409069 1.044758 0.226620
|
|
Total magnetization (from the atomic spheres): 0.226620
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.805E-02; max= 16.238E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14012 Average Vxc (hartree)= -0.16376
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43091 -0.05683 -0.04490 0.14012
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43091 -0.05683 -0.04490 0.14012
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25672641981344E+00
|
|
hartree : 5.36352798289125E-01
|
|
xc : -9.91779366171600E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48437827354623E+00
|
|
non_local_psp : 8.73059818104657E-02
|
|
total_energy : -4.96842071134685E+00
|
|
total_energy_eV : -1.35197603154433E+02
|
|
band_energy : -8.23437098731223E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.90726099E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.90726099E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.90726099E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5535E+00 GPa]
|
|
- sigma(1 1)= 8.55345571E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.55345571E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.55345571E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9751393692016 -4.975E+00 1.630E-01 2.149E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91317654E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91317654E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91317654E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.630E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.975E+00, res2: 2.149E+02, residm: 1.630E-01, diffor: null, }
|
|
etotal : -4.97513937E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.44768902E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.91317654E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.91317654E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.91317654E-04, ]
|
|
pressure_GPa: -8.5709E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.637044 0.408961 1.046005 0.228084
|
|
---------------------------------------------------------------------
|
|
Sum: 0.637044 0.408961 1.046005 0.228084
|
|
Total magnetization (from the atomic spheres): 0.228084
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.862E-02; max= 16.296E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14477 Average Vxc (hartree)= -0.16442
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43243 -0.05820 -0.04556 0.14477
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43243 -0.05820 -0.04556 0.14477
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26030933901262E+00
|
|
hartree : 5.37672663758730E-01
|
|
xc : -9.97547701427821E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48956834430918E+00
|
|
non_local_psp : 8.66429453061418E-02
|
|
total_energy : -4.97513936920157E+00
|
|
total_energy_eV : -1.35380427132342E+02
|
|
band_energy : -8.23845734871854E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91317654E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91317654E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91317654E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5709E+00 GPa]
|
|
- sigma(1 1)= 8.57085983E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.57085983E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.57085983E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 24 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 24, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9744395379357 -4.974E+00 1.625E-01 2.191E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91356179E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91356179E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91356179E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.625E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 24, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.974E+00, res2: 2.191E+02, residm: 1.625E-01, diffor: null, }
|
|
etotal : -4.97443954E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.40958440E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.91356179E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.91356179E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.91356179E-04, ]
|
|
pressure_GPa: -8.5720E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.636601 0.409357 1.045958 0.227244
|
|
---------------------------------------------------------------------
|
|
Sum: 0.636601 0.409357 1.045958 0.227244
|
|
Total magnetization (from the atomic spheres): 0.227244
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.816E-02; max= 16.250E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14096 Average Vxc (hartree)= -0.16437
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43258 -0.05801 -0.04592 0.14096
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43258 -0.05801 -0.04592 0.14096
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 24, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25799103346709E+00
|
|
hartree : 5.36522920391059E-01
|
|
xc : -9.97241253436195E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48623681793807E+00
|
|
non_local_psp : 8.71728511224348E-02
|
|
total_energy : -4.97443953793574E+00
|
|
total_energy_eV : -1.35361383755131E+02
|
|
band_energy : -8.28127955202346E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91356179E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91356179E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91356179E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5720E+00 GPa]
|
|
- sigma(1 1)= 8.57199329E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.57199329E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.57199329E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 25 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 25, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 25, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9776571083964 -4.978E+00 1.625E-01 2.015E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88476244E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88476244E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88476244E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.625E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 25, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.978E+00, res2: 2.015E+02, residm: 1.625E-01, diffor: null, }
|
|
etotal : -4.97765711E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.42576154E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88476244E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88476244E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88476244E-04, ]
|
|
pressure_GPa: -8.4873E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.638259 0.409635 1.047894 0.228624
|
|
---------------------------------------------------------------------
|
|
Sum: 0.638259 0.409635 1.047894 0.228624
|
|
Total magnetization (from the atomic spheres): 0.228624
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.835E-02; max= 16.251E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14258 Average Vxc (hartree)= -0.16119
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43232 -0.05770 -0.04502 0.14258
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43232 -0.05770 -0.04502 0.14258
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 25, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26352491232825E+00
|
|
hartree : 5.44677326560864E-01
|
|
xc : -1.00000316909896E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.50090354706411E+00
|
|
non_local_psp : 8.76956404196015E-02
|
|
total_energy : -4.97765710839642E+00
|
|
total_energy_eV : -1.35448938300033E+02
|
|
band_energy : -8.24794898995048E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88476244E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88476244E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88476244E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4873E+00 GPa]
|
|
- sigma(1 1)= 8.48726270E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.48726270E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.48726270E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 26 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 26, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 26, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.0021137506969 -5.002E+00 1.586E-01 1.300E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.64790808E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.64790808E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.64790808E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.586E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 26, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -5.002E+00, res2: 1.300E+03, residm: 1.586E-01, diffor: null, }
|
|
etotal : -5.00211375E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.65889178E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.64790808E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.64790808E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.64790808E-04, ]
|
|
pressure_GPa: -7.7904E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.649221 0.408290 1.057511 0.240931
|
|
---------------------------------------------------------------------
|
|
Sum: 0.649221 0.408290 1.057511 0.240931
|
|
Total magnetization (from the atomic spheres): 0.240931
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.086E-02; max= 15.857E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.16589 Average Vxc (hartree)= -0.11947
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43131 -0.05482 -0.04125 0.16589
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43131 -0.05482 -0.04125 0.16589
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 26, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.32890464444820E+00
|
|
hartree : 6.18465708288649E-01
|
|
xc : -1.03983419313630E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.62745865117028E+00
|
|
non_local_psp : 9.04570124148405E-02
|
|
total_energy : -5.00211375069695E+00
|
|
total_energy_eV : -1.36114437381599E+02
|
|
band_energy : -7.92799279050892E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.64790808E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.64790808E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.64790808E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -7.7904E+00 GPa]
|
|
- sigma(1 1)= 7.79041321E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.79041321E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.79041321E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 27 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 27, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 27, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9787703422207 -4.979E+00 1.644E-01 2.120E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.83252355E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.83252355E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.83252355E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.644E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 27, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.979E+00, res2: 2.120E+02, residm: 1.644E-01, diffor: null, }
|
|
etotal : -4.97877034E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.42054070E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.83252355E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.83252355E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.83252355E-04, ]
|
|
pressure_GPa: -8.3336E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.641130 0.411255 1.052385 0.229875
|
|
---------------------------------------------------------------------
|
|
Sum: 0.641130 0.411255 1.052385 0.229875
|
|
Total magnetization (from the atomic spheres): 0.229875
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.959E-02; max= 16.441E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14205 Average Vxc (hartree)= -0.15784
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43376 -0.05737 -0.04473 0.14205
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43376 -0.05737 -0.04473 0.14205
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 27, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26859977792924E+00
|
|
hartree : 5.48898201148543E-01
|
|
xc : -1.00116525264409E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51047454840451E+00
|
|
non_local_psp : 8.80197512921824E-02
|
|
total_energy : -4.97877034222069E+00
|
|
total_energy_eV : -1.35479230932951E+02
|
|
band_energy : -8.27574143291071E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.83252355E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.83252355E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.83252355E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.3336E+00 GPa]
|
|
- sigma(1 1)= 8.33357060E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.33357060E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.33357060E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 28 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 28, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 28, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9606349811738 -4.961E+00 1.613E-01 2.648E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.98121897E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.98121897E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.98121897E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.613E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 28, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.961E+00, res2: 2.648E+02, residm: 1.613E-01, diffor: null, }
|
|
etotal : -4.96063498E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.32553538E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.98121897E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.98121897E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.98121897E-04, ]
|
|
pressure_GPa: -8.7710E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.630887 0.408651 1.039538 0.222236
|
|
---------------------------------------------------------------------
|
|
Sum: 0.630887 0.408651 1.039538 0.222236
|
|
Total magnetization (from the atomic spheres): 0.222236
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.689E-02; max= 16.131E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13255 Average Vxc (hartree)= -0.17254
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43127 -0.05716 -0.04761 0.13255
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43127 -0.05716 -0.04761 0.13255
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 28, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.24065136273222E+00
|
|
hartree : 5.14402281689239E-01
|
|
xc : -9.86821685958471E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.44286275827627E+00
|
|
non_local_psp : 8.66440901815715E-02
|
|
total_energy : -4.96063498117377E+00
|
|
total_energy_eV : -1.34985742662063E+02
|
|
band_energy : -8.34760457520805E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.98121897E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.98121897E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.98121897E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.7710E+00 GPa]
|
|
- sigma(1 1)= 8.77104755E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.77104755E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.77104755E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 29 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 29, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 29, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9977296675270 -4.998E+00 1.652E-01 2.253E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.97857995E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.97857995E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.97857995E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.652E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 29, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.998E+00, res2: 2.253E+02, residm: 1.652E-01, diffor: null, }
|
|
etotal : -4.99772967E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.50854594E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.97857995E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.97857995E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.97857995E-04, ]
|
|
pressure_GPa: -8.7633E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.639490 0.406594 1.046084 0.232896
|
|
---------------------------------------------------------------------
|
|
Sum: 0.639490 0.406594 1.046084 0.232896
|
|
Total magnetization (from the atomic spheres): 0.232896
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.089E-02; max= 16.516E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.15085 Average Vxc (hartree)= -0.17098
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43983 -0.06663 -0.05188 0.15085
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43983 -0.06663 -0.05188 0.15085
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 29, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27204100057552E+00
|
|
hartree : 5.46179289270379E-01
|
|
xc : -1.01871663952008E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.50906812522584E+00
|
|
non_local_psp : 8.44830789150724E-02
|
|
total_energy : -4.99772966752700E+00
|
|
total_energy_eV : -1.35995140411587E+02
|
|
band_energy : -8.47314115881956E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.97857995E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.97857995E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.97857995E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.7633E+00 GPa]
|
|
- sigma(1 1)= 8.76328329E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.76328329E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.76328329E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 30 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 30, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 30, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9863105697248 -4.986E+00 1.635E-01 1.769E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.78872874E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.78872874E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.78872874E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.635E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 30, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.986E+00, res2: 1.769E+02, residm: 1.635E-01, diffor: null, }
|
|
etotal : -4.98631057E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.49389344E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.78872874E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.78872874E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.78872874E-04, ]
|
|
pressure_GPa: -8.2047E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.643695 0.410434 1.054129 0.233261
|
|
---------------------------------------------------------------------
|
|
Sum: 0.643695 0.410434 1.054129 0.233261
|
|
Total magnetization (from the atomic spheres): 0.233261
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.965E-02; max= 16.346E-02
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14939 Average Vxc (hartree)= -0.15153
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43218 -0.05693 -0.04304 0.14939
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43218 -0.05693 -0.04304 0.14939
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 30, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.28203637430082E+00
|
|
hartree : 5.67649443751207E-01
|
|
xc : -1.00930894402155E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.54293794605664E+00
|
|
non_local_psp : 8.88987738433843E-02
|
|
total_energy : -4.98631056972483E+00
|
|
total_energy_eV : -1.35684410957958E+02
|
|
band_energy : -8.14939385010116E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.78872874E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.78872874E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.78872874E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2047E+00 GPa]
|
|
- sigma(1 1)= 8.20472185E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.20472185E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.20472185E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 31, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9856087301276 -4.986E+00 1.634E-01 1.772E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.79347333E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.79347333E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.79347333E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.634E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 31, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.986E+00, res2: 1.772E+02, residm: 1.634E-01, diffor: null, }
|
|
etotal : -4.98560873E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.48838824E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.79347333E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.79347333E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.79347333E-04, ]
|
|
pressure_GPa: -8.2187E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.643382 0.410441 1.053823 0.232941
|
|
---------------------------------------------------------------------
|
|
Sum: 0.643382 0.410441 1.053823 0.232941
|
|
Total magnetization (from the atomic spheres): 0.232941
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.959E-02; max= 16.344E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14884 Average Vxc (hartree)= -0.15214
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43217 -0.05693 -0.04311 0.14884
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43217 -0.05693 -0.04311 0.14884
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 31, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.28078988728277E+00
|
|
hartree : 5.66156022332781E-01
|
|
xc : -1.00851755695651E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.54023672160266E+00
|
|
non_local_psp : 8.88479103580800E-02
|
|
total_energy : -4.98560873012760E+00
|
|
total_energy_eV : -1.35665312931269E+02
|
|
band_energy : -8.15547603659933E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.79347333E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.79347333E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.79347333E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2187E+00 GPa]
|
|
- sigma(1 1)= 8.21868089E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.21868089E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.21868089E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 32, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9730592155976 -4.973E+00 1.643E-01 2.208E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.86241538E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.86241538E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.86241538E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.643E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 32, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.973E+00, res2: 2.208E+02, residm: 1.643E-01, diffor: null, }
|
|
etotal : -4.97305922E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.41352141E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.86241538E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.86241538E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.86241538E-04, ]
|
|
pressure_GPa: -8.4215E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.639273 0.409992 1.049265 0.229281
|
|
---------------------------------------------------------------------
|
|
Sum: 0.639273 0.409992 1.049265 0.229281
|
|
Total magnetization (from the atomic spheres): 0.229281
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.940E-02; max= 16.432E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14135 Average Vxc (hartree)= -0.15846
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43278 -0.05720 -0.04470 0.14135
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43278 -0.05720 -0.04470 0.14135
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 32, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26586366043133E+00
|
|
hartree : 5.46032025988979E-01
|
|
xc : -9.95650248965012E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.50398752932459E+00
|
|
non_local_psp : 8.73311478137977E-02
|
|
total_energy : -4.97305921559756E+00
|
|
total_energy_eV : -1.35323823274136E+02
|
|
band_energy : -8.26115873646857E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.86241538E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.86241538E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.86241538E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4215E+00 GPa]
|
|
- sigma(1 1)= 8.42151538E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.42151538E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.42151538E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 33 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 33, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 33, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9902682461416 -4.990E+00 1.644E-01 1.744E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.81641653E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.81641653E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.81641653E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.644E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 33, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.990E+00, res2: 1.744E+02, residm: 1.644E-01, diffor: null, }
|
|
etotal : -4.99026825E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.60232768E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.81641653E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.81641653E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.81641653E-04, ]
|
|
pressure_GPa: -8.2862E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.644404 0.408473 1.052878 0.235931
|
|
---------------------------------------------------------------------
|
|
Sum: 0.644404 0.408473 1.052878 0.235931
|
|
Total magnetization (from the atomic spheres): 0.235931
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.071E-02; max= 16.437E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.16023 Average Vxc (hartree)= -0.15259
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43238 -0.05850 -0.04333 0.16023
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43238 -0.05850 -0.04333 0.16023
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 33, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.28781527876404E+00
|
|
hartree : 5.70457871769479E-01
|
|
xc : -1.01166850462553E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.55123294102316E+00
|
|
non_local_psp : 8.70083205156036E-02
|
|
total_energy : -4.99026824614163E+00
|
|
total_energy_eV : -1.35792104810129E+02
|
|
band_energy : -8.06351045914064E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.81641653E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.81641653E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.81641653E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2862E+00 GPa]
|
|
- sigma(1 1)= 8.28618211E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.28618211E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.28618211E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 34 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 34, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 34, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9899826316441 -4.990E+00 1.644E-01 1.740E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.81598340E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.81598340E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.81598340E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.644E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 34, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.990E+00, res2: 1.740E+02, residm: 1.644E-01, diffor: null, }
|
|
etotal : -4.98998263E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.60297905E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.81598340E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.81598340E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.81598340E-04, ]
|
|
pressure_GPa: -8.2849E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.644373 0.408450 1.052823 0.235922
|
|
---------------------------------------------------------------------
|
|
Sum: 0.644373 0.408450 1.052823 0.235922
|
|
Total magnetization (from the atomic spheres): 0.235922
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.071E-02; max= 16.437E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.16030 Average Vxc (hartree)= -0.15257
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43229 -0.05845 -0.04327 0.16030
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43229 -0.05845 -0.04327 0.16030
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 34, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.28782571741686E+00
|
|
hartree : 5.70491392729502E-01
|
|
xc : -1.01140377738324E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.55124906528534E+00
|
|
non_local_psp : 8.70013724201892E-02
|
|
total_energy : -4.98998263164408E+00
|
|
total_energy_eV : -1.35784332844400E+02
|
|
band_energy : -8.06000933266379E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.81598340E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.81598340E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.81598340E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2849E+00 GPa]
|
|
- sigma(1 1)= 8.28490780E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.28490780E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.28490780E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 35 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 35, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 35, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9478046887151 -4.948E+00 1.630E-01 1.864E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88765625E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88765625E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88765625E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.630E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 35, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.948E+00, res2: 1.864E+02, residm: 1.630E-01, diffor: null, }
|
|
etotal : -4.94780469E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.45502906E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88765625E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88765625E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88765625E-04, ]
|
|
pressure_GPa: -8.4958E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.633202 0.407061 1.040263 0.226140
|
|
---------------------------------------------------------------------
|
|
Sum: 0.633202 0.407061 1.040263 0.226140
|
|
Total magnetization (from the atomic spheres): 0.226140
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.867E-02; max= 16.301E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14550 Average Vxc (hartree)= -0.16191
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42455 -0.05300 -0.04057 0.14550
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42455 -0.05300 -0.04057 0.14550
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 35, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25670826315627E+00
|
|
hartree : 5.37577618585354E-01
|
|
xc : -9.72182970980473E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48377006635173E+00
|
|
non_local_psp : 8.65107384175132E-02
|
|
total_energy : -4.94780468871512E+00
|
|
total_energy_eV : -1.34636612648935E+02
|
|
band_energy : -7.97162757056291E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88765625E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88765625E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88765625E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4958E+00 GPa]
|
|
- sigma(1 1)= 8.49577657E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.49577657E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.49577657E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 36 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 36, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 36, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9715008623442 -4.972E+00 1.626E-01 2.505E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.93695692E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.93695692E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.93695692E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.626E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 36, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.972E+00, res2: 2.505E+02, residm: 1.626E-01, diffor: null, }
|
|
etotal : -4.97150086E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.40486503E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.93695692E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.93695692E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.93695692E-04, ]
|
|
pressure_GPa: -8.6408E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635247 0.408856 1.044103 0.226391
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635247 0.408856 1.044103 0.226391
|
|
Total magnetization (from the atomic spheres): 0.226391
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.803E-02; max= 16.261E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14049 Average Vxc (hartree)= -0.16691
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43268 -0.05834 -0.04675 0.14049
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43268 -0.05834 -0.04675 0.14049
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 36, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25455258015793E+00
|
|
hartree : 5.30498208748605E-01
|
|
xc : -9.95327794176639E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.47522477254552E+00
|
|
non_local_psp : 8.66491870134887E-02
|
|
total_energy : -4.97150086234420E+00
|
|
total_energy_eV : -1.35281418325569E+02
|
|
band_energy : -8.29966921248946E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.93695692E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.93695692E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.93695692E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.6408E+00 GPa]
|
|
- sigma(1 1)= 8.64082412E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.64082412E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.64082412E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 37 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 37, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 37, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9623889376005 -4.962E+00 1.624E-01 1.977E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89355001E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89355001E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89355001E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.624E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 37, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.962E+00, res2: 1.977E+02, residm: 1.624E-01, diffor: null, }
|
|
etotal : -4.96238894E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.43269895E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.89355001E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.89355001E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.89355001E-04, ]
|
|
pressure_GPa: -8.5131E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635054 0.408557 1.043611 0.226497
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635054 0.408557 1.043611 0.226497
|
|
Total magnetization (from the atomic spheres): 0.226497
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.813E-02; max= 16.237E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14327 Average Vxc (hartree)= -0.16318
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42826 -0.05530 -0.04293 0.14327
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42826 -0.05530 -0.04293 0.14327
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 37, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25738524310298E+00
|
|
hartree : 5.37931913588891E-01
|
|
xc : -9.85921694234184E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48637465063713E+00
|
|
non_local_psp : 8.72385221210479E-02
|
|
total_energy : -4.96238893760046E+00
|
|
total_energy_eV : -1.35033470243664E+02
|
|
band_energy : -8.11467408480882E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89355001E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89355001E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89355001E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5131E+00 GPa]
|
|
- sigma(1 1)= 8.51311662E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.51311662E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.51311662E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 38 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 38, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 38, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9713375119749 -4.971E+00 1.620E-01 2.234E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.93694032E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.93694032E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.93694032E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.620E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 38, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.971E+00, res2: 2.234E+02, residm: 1.620E-01, diffor: null, }
|
|
etotal : -4.97133751E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.41856562E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.93694032E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.93694032E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.93694032E-04, ]
|
|
pressure_GPa: -8.6408E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.634859 0.409129 1.043988 0.225730
|
|
---------------------------------------------------------------------
|
|
Sum: 0.634859 0.409129 1.043988 0.225730
|
|
Total magnetization (from the atomic spheres): 0.225730
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.799E-02; max= 16.200E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14186 Average Vxc (hartree)= -0.16725
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43198 -0.05790 -0.04586 0.14186
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43198 -0.05790 -0.04586 0.14186
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 38, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25321335942637E+00
|
|
hartree : 5.28840453088789E-01
|
|
xc : -9.94442424103533E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.47286158664081E+00
|
|
non_local_psp : 8.65609577963040E-02
|
|
total_energy : -4.97133751197494E+00
|
|
total_energy_eV : -1.35276973335967E+02
|
|
band_energy : -8.25854594585951E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.93694032E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.93694032E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.93694032E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.6408E+00 GPa]
|
|
- sigma(1 1)= 8.64077528E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.64077528E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.64077528E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 39 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 39, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 39, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9298239407279 -4.930E+00 1.642E-01 1.521E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80321894E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80321894E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80321894E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.642E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 39, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.930E+00, res2: 1.521E+02, residm: 1.642E-01, diffor: null, }
|
|
etotal : -4.92982394E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.56337462E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.80321894E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.80321894E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.80321894E-04, ]
|
|
pressure_GPa: -8.2474E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.634052 0.404780 1.038832 0.229272
|
|
---------------------------------------------------------------------
|
|
Sum: 0.634052 0.404780 1.038832 0.229272
|
|
Total magnetization (from the atomic spheres): 0.229272
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.017E-02; max= 16.423E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.15634 Average Vxc (hartree)= -0.15257
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.41736 -0.04851 -0.03460 0.15634
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.41736 -0.04851 -0.03460 0.15634
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 39, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27102807599179E+00
|
|
hartree : 5.57209132959888E-01
|
|
xc : -9.55790681436089E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.51586499426038E+00
|
|
non_local_psp : 8.62427975589666E-02
|
|
total_energy : -4.92982394072789E+00
|
|
total_energy_eV : -1.34147331613364E+02
|
|
band_energy : -7.61493671088605E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80321894E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80321894E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80321894E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2474E+00 GPa]
|
|
- sigma(1 1)= 8.24735349E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.24735349E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.24735349E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 40 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 40, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 40, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9651600303690 -4.965E+00 1.622E-01 2.049E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89374130E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89374130E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89374130E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.622E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 40, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.965E+00, res2: 2.049E+02, residm: 1.622E-01, diffor: null, }
|
|
etotal : -4.96516003E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.39526097E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.89374130E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.89374130E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.89374130E-04, ]
|
|
pressure_GPa: -8.5137E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635470 0.409065 1.044535 0.226405
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635470 0.409065 1.044535 0.226405
|
|
Total magnetization (from the atomic spheres): 0.226405
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.795E-02; max= 16.218E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.13953 Average Vxc (hartree)= -0.16252
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42966 -0.05588 -0.04392 0.13953
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.42966 -0.05588 -0.04392 0.13953
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 40, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25706024917581E+00
|
|
hartree : 5.38319781269370E-01
|
|
xc : -9.88830723484631E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48671112729928E+00
|
|
non_local_psp : 8.76500615117769E-02
|
|
total_energy : -4.96516003036901E+00
|
|
total_energy_eV : -1.35108875512700E+02
|
|
band_energy : -8.19596346786577E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89374130E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89374130E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89374130E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5137E+00 GPa]
|
|
- sigma(1 1)= 8.51367940E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.51367940E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.51367940E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 41 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 41, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 41, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9694034398499 -4.969E+00 1.624E-01 2.205E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91526793E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91526793E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91526793E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.624E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 41, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.969E+00, res2: 2.205E+02, residm: 1.624E-01, diffor: null, }
|
|
etotal : -4.96940344E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.40059748E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.91526793E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.91526793E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.91526793E-04, ]
|
|
pressure_GPa: -8.5770E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.635603 0.409039 1.044643 0.226564
|
|
---------------------------------------------------------------------
|
|
Sum: 0.635603 0.409039 1.044643 0.226564
|
|
Total magnetization (from the atomic spheres): 0.226564
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.804E-02; max= 16.243E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14006 Average Vxc (hartree)= -0.16453
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43144 -0.05725 -0.04542 0.14006
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43144 -0.05725 -0.04542 0.14006
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 41, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25609133561604E+00
|
|
hartree : 5.34845723310832E-01
|
|
xc : -9.92795538038408E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48204515554691E+00
|
|
non_local_psp : 8.71484663505623E-02
|
|
total_energy : -4.96940343984994E+00
|
|
total_energy_eV : -1.35224344556961E+02
|
|
band_energy : -8.25481223126166E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91526793E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91526793E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91526793E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5770E+00 GPa]
|
|
- sigma(1 1)= 8.57701292E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.57701292E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.57701292E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 42 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 42, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
|
|
Unit cell volume ucvol= 1.0000000E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop_test/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 42, }
|
|
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -4.9730279080755 -4.973E+00 1.625E-01 2.178E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91204907E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91204907E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91204907E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.625E-01 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 42, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 10.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 10.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 10.0000000, ]
|
|
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0000000E+03
|
|
convergence: {deltae: -4.973E+00, res2: 2.178E+02, residm: 1.625E-01, diffor: null, }
|
|
etotal : -4.97302791E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.40624658E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.91204907E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.91204907E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.91204907E-04, ]
|
|
pressure_GPa: -8.5675E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
|
|
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 and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.636377 0.409307 1.045683 0.227070
|
|
---------------------------------------------------------------------
|
|
Sum: 0.636377 0.409307 1.045683 0.227070
|
|
Total magnetization (from the atomic spheres): 0.227070
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.812E-02; max= 16.246E-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= 10.000000000000 10.000000000000 10.000000000000 bohr
|
|
= 5.291772085900 5.291772085900 5.291772085900 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.14062 Average Vxc (hartree)= -0.16422
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43220 -0.05773 -0.04570 0.14062
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.43220 -0.05773 -0.04570 0.14062
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 42, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25762115040413E+00
|
|
hartree : 5.36456925357147E-01
|
|
xc : -9.95969912791366E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48571264225495E+00
|
|
non_local_psp : 8.72248427515953E-02
|
|
total_energy : -4.97302790807550E+00
|
|
total_energy_eV : -1.35322971353135E+02
|
|
band_energy : -8.27195018334297E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.91204907E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.91204907E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.91204907E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5675E+00 GPa]
|
|
- sigma(1 1)= 8.56754272E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.56754272E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.56754272E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
|
|
amu 2.08980370E+02
|
|
diemac 2.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -5.0180972074E+00
|
|
etotal2 -5.0653626294E+00
|
|
etotal3 -5.0692419077E+00
|
|
etotal4 -3.7548965417E+00
|
|
etotal5 -5.0191538896E+00
|
|
etotal6 -5.1044330099E+00
|
|
etotal7 -5.0182220885E+00
|
|
etotal8 -5.0182220885E+00
|
|
etotal9 -5.0134220803E+00
|
|
etotal10 -5.0185485571E+00
|
|
etotal11 -5.0185482805E+00
|
|
etotal12 -5.0125653468E+00
|
|
etotal13 -5.1043034235E+00
|
|
etotal14 -5.0180972840E+00
|
|
etotal15 -5.0523088088E+00
|
|
etotal16 -4.9909140317E+00
|
|
etotal17 -5.0606615838E+00
|
|
etotal18 -5.0637781481E+00
|
|
etotal19 -5.0540642910E+00
|
|
etotal20 -5.0886308755E+00
|
|
etotal21 -5.0463479464E+00
|
|
etotal22 -4.9684207113E+00
|
|
etotal23 -4.9751393692E+00
|
|
etotal24 -4.9744395379E+00
|
|
etotal25 -4.9776571084E+00
|
|
etotal26 -5.0021137507E+00
|
|
etotal27 -4.9787703422E+00
|
|
etotal28 -4.9606349812E+00
|
|
etotal29 -4.9977296675E+00
|
|
etotal30 -4.9863105697E+00
|
|
etotal31 -4.9856087301E+00
|
|
etotal32 -4.9730592156E+00
|
|
etotal33 -4.9902682461E+00
|
|
etotal34 -4.9899826316E+00
|
|
etotal35 -4.9478046887E+00
|
|
etotal36 -4.9715008623E+00
|
|
etotal37 -4.9623889376E+00
|
|
etotal38 -4.9713375120E+00
|
|
etotal39 -4.9298239407E+00
|
|
etotal40 -4.9651600304E+00
|
|
etotal41 -4.9694034398E+00
|
|
etotal42 -4.9730279081E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart15 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart16 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart17 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart18 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart19 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart20 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart25 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart26 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart27 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart28 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart29 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart30 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart34 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart35 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart36 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart37 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart38 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart39 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart40 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart41 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
istwfk 2
|
|
ixc1 1
|
|
ixc2 -1004
|
|
ixc3 -1005
|
|
ixc4 -1006
|
|
ixc5 -1007
|
|
ixc6 -1008
|
|
ixc7 -1009
|
|
ixc8 -1010
|
|
ixc9 -1011
|
|
ixc10 -1012
|
|
ixc11 -1013
|
|
ixc12 -1014
|
|
ixc13 -1017
|
|
ixc14 -20
|
|
ixc15 -106130
|
|
ixc16 -106131
|
|
ixc17 -106132
|
|
ixc18 -106133
|
|
ixc19 -106134
|
|
ixc20 -106135
|
|
ixc21 -106136
|
|
ixc22 -101131
|
|
ixc23 -102131
|
|
ixc24 -103131
|
|
ixc25 -105131
|
|
ixc26 -107131
|
|
ixc27 -108131
|
|
ixc28 -109131
|
|
ixc29 -110131
|
|
ixc30 -111131
|
|
ixc31 -112131
|
|
ixc32 -113131
|
|
ixc33 -114131
|
|
ixc34 -115131
|
|
ixc35 -116131
|
|
ixc36 -117131
|
|
ixc37 -118131
|
|
ixc38 -119131
|
|
ixc39 -120131
|
|
ixc40 -121131
|
|
ixc41 -122131
|
|
ixc42 -123131
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 4 4
|
|
ndtset 42
|
|
ngfft 30 30 30
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000
|
|
occopt 2
|
|
prtden 0
|
|
prteig 0
|
|
prtwf 0
|
|
spgroup 221
|
|
spinat 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten1 2.8863785372E-04 2.8863785372E-04 2.8863785372E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 2.9411721654E-04 2.9411721654E-04 2.9411721654E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 2.9257124026E-04 2.9257124026E-04 2.9257124026E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 1.7062963872E-04 1.7062963872E-04 1.7062963872E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 2.8872654175E-04 2.8872654175E-04 2.8872654175E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 2.9018495192E-04 2.9018495192E-04 2.9018495192E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 2.8829384908E-04 2.8829384908E-04 2.8829384908E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 2.8829384908E-04 2.8829384908E-04 2.8829384908E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 2.8742348788E-04 2.8742348788E-04 2.8742348788E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 2.8868781676E-04 2.8868781676E-04 2.8868781676E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 2.8868782250E-04 2.8868782250E-04 2.8868782250E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 2.8806509923E-04 2.8806509923E-04 2.8806509923E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 2.8986198640E-04 2.8986198640E-04 2.8986198640E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 2.8863788946E-04 2.8863788946E-04 2.8863788946E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 2.8056059869E-04 2.8056059869E-04 2.8056059869E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 2.8081973610E-04 2.8081973610E-04 2.8081973610E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 2.7836461691E-04 2.7836461691E-04 2.7836461691E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 2.8050145322E-04 2.8050145322E-04 2.8050145322E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 2.8072086001E-04 2.8072086001E-04 2.8072086001E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten20 2.8458935991E-04 2.8458935991E-04 2.8458935991E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 2.8096792707E-04 2.8096792707E-04 2.8096792707E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 2.9072609927E-04 2.9072609927E-04 2.9072609927E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten23 2.9131765355E-04 2.9131765355E-04 2.9131765355E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten24 2.9135617897E-04 2.9135617897E-04 2.9135617897E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten25 2.8847624414E-04 2.8847624414E-04 2.8847624414E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten26 2.6479080759E-04 2.6479080759E-04 2.6479080759E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten27 2.8325235499E-04 2.8325235499E-04 2.8325235499E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten28 2.9812189683E-04 2.9812189683E-04 2.9812189683E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten29 2.9785799493E-04 2.9785799493E-04 2.9785799493E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten30 2.7887287426E-04 2.7887287426E-04 2.7887287426E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten31 2.7934733263E-04 2.7934733263E-04 2.7934733263E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten32 2.8624153781E-04 2.8624153781E-04 2.8624153781E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten33 2.8164165294E-04 2.8164165294E-04 2.8164165294E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten34 2.8159833974E-04 2.8159833974E-04 2.8159833974E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten35 2.8876562479E-04 2.8876562479E-04 2.8876562479E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten36 2.9369569175E-04 2.9369569175E-04 2.9369569175E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten37 2.8935500122E-04 2.8935500122E-04 2.8935500122E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten38 2.9369403174E-04 2.9369403174E-04 2.9369403174E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten39 2.8032189449E-04 2.8032189449E-04 2.8032189449E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten40 2.8937412974E-04 2.8937412974E-04 2.8937412974E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten41 2.9152679293E-04 2.9152679293E-04 2.9152679293E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten42 2.9120490711E-04 2.9120490711E-04 2.9120490711E-04
|
|
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 83.00000
|
|
|
|
================================================================================
|
|
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|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 7.1 wall= 7.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 125 WARNINGs and 89 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 7.1 wall= 7.2
|