mirror of https://github.com/abinit/abinit.git
2169 lines
106 KiB
Plaintext
2169 lines
106 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h01 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t07/t07.abi
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- output file -> t07.abo
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- root for input files -> t07i
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- root for output files -> t07o
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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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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 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 = 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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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 2.08980370E+02
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diemac 2.00000000E+00
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diemix 5.00000000E-01
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ecut 1.00000000E+01 Hartree
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- fftalg 512
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istwfk 2
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ixc1 -106138
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ixc2 -125131
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ixc3 -126131
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ixc4 -161
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ixc5 -162
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ixc6 -163
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ixc7 -164
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ixc8 -165
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ixc9 -166
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ixc10 -173
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jdtset 1 2 3 4 5 6 7 8 9 10
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kptopt 0
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P mkmem 1
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natom 1
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nband 4 4
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ndtset 10
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ngfft 30 30 30
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nkpt 1
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nline 1
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nspden 2
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nsppol 2
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nstep 1
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nsym 48
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000
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1.000000 0.000000 0.000000 0.000000
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occopt 2
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prtden 0
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prteig 0
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prtwf 0
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spgroup 221
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spinat 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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tolwfr 1.00000000E-14
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typat 1
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znucl 83.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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chkinp: Checking input parameters for consistency, jdtset= 9.
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chkinp: Checking input parameters for consistency, jdtset= 10.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
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cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
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electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.0000000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
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- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
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- 83.00000 5.00000 10605 znucl, zion, pspdat
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3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.6050000
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cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
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rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
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rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
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k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
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rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
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k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm : epsatm= 34.79471556
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--- l ekb(1:nproj) -->
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0 -0.901401 -0.217891 1.555038
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1 -0.989901 1.571994
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2 3.344673
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pspatm: atomic psp has been read and splines computed
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1.73973578E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-14, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -5.0691074645206 -5.069E+00 1.644E-01 1.355E+02
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.80707892E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.80707892E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 2.80707892E-04 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 1 was not enough SCF cycles to converge;
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maximum residual= 1.644E-01 exceeds tolwfr= 1.000E-14
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 10.0000000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 10.0000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 10.0000000, ]
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lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.0000000E+03
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convergence: {deltae: -5.069E+00, res2: 1.355E+02, residm: 1.644E-01, diffor: null, }
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etotal : -5.06910746E+00
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entropy : 0.00000000E+00
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fermie : 1.47827017E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 2.80707892E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 2.80707892E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 2.80707892E-04, ]
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pressure_GPa: -8.2587E+00
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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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 0.647937 0.408134 1.056071 0.239803
|
|
---------------------------------------------------------------------
|
|
Sum: 0.647937 0.408134 1.056071 0.239803
|
|
Total magnetization (from the atomic spheres): 0.239803
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.184E-02; max= 16.443E-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) = 0.14783 Average Vxc (hartree)= -0.16705
|
|
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)
|
|
-0.44640 -0.07284 -0.05703 0.14783
|
|
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)
|
|
-0.44640 -0.07284 -0.05703 0.14783
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.30378470989624E+00
|
|
hartree : 5.93675735064408E-01
|
|
xc : -1.09206347406242E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.58988710825686E+00
|
|
non_local_psp : 8.80309443800893E-02
|
|
total_energy : -5.06910746452060E+00
|
|
total_energy_eV : -1.37937429044661E+02
|
|
band_energy : -8.74848088827356E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.80707892E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.80707892E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.80707892E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.2587E+00 GPa]
|
|
- sigma(1 1)= 8.25870991E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.25870991E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.25870991E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -4.9717733781691 -4.972E+00 1.635E-01 1.926E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.87859779E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.87859779E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.87859779E-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: 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: -4.972E+00, res2: 1.926E+02, residm: 1.635E-01, diffor: null, }
|
|
etotal : -4.97177338E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.48070298E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.87859779E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.87859779E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.87859779E-04, ]
|
|
pressure_GPa: -8.4691E+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 0.638070 0.408706 1.046776 0.229364
|
|
---------------------------------------------------------------------
|
|
Sum: 0.638070 0.408706 1.046776 0.229364
|
|
Total magnetization (from the atomic spheres): 0.229364
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.927E-02; max= 16.355E-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) = 0.14807 Average Vxc (hartree)= -0.16097
|
|
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)
|
|
-0.43065 -0.05694 -0.04360 0.14807
|
|
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)
|
|
-0.43065 -0.05694 -0.04360 0.14807
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.26576180953841E+00
|
|
hartree : 5.45315139841831E-01
|
|
xc : -9.93917038290190E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.50300235672254E+00
|
|
non_local_psp : 8.67173390054519E-02
|
|
total_energy : -4.97177337816910E+00
|
|
total_energy_eV : -1.35288833858288E+02
|
|
band_energy : -8.13775480373046E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.87859779E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.87859779E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.87859779E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4691E+00 GPa]
|
|
- sigma(1 1)= 8.46912567E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.46912567E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.46912567E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -4.9540722990965 -4.954E+00 1.628E-01 1.944E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89511497E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89511497E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89511497E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.628E-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: -4.954E+00, res2: 1.944E+02, residm: 1.628E-01, diffor: null, }
|
|
etotal : -4.95407230E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.43959509E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.89511497E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.89511497E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.89511497E-04, ]
|
|
pressure_GPa: -8.5177E+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 0.633921 0.407639 1.041560 0.226282
|
|
---------------------------------------------------------------------
|
|
Sum: 0.633921 0.407639 1.041560 0.226282
|
|
Total magnetization (from the atomic spheres): 0.226282
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.849E-02; max= 16.284E-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) = 0.14396 Average Vxc (hartree)= -0.16259
|
|
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)
|
|
-0.42651 -0.05420 -0.04193 0.14396
|
|
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)
|
|
-0.42651 -0.05420 -0.04193 0.14396
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25659592504597E+00
|
|
hartree : 5.36942447449173E-01
|
|
xc : -9.78124832846596E-01
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.48354475826860E+00
|
|
non_local_psp : 8.67071910655822E-02
|
|
total_energy : -4.95407229909653E+00
|
|
total_energy_eV : -1.34807163000908E+02
|
|
band_energy : -8.05194116027311E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.89511497E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.89511497E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.89511497E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5177E+00 GPa]
|
|
- sigma(1 1)= 8.51772088E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.51772088E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.51772088E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -5.0321016180154 -5.032E+00 1.670E-01 3.665E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.85902996E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.85902996E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.85902996E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.670E-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: -5.032E+00, res2: 3.665E+03, residm: 1.670E-01, diffor: null, }
|
|
etotal : -5.03210162E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.51662897E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.85902996E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.85902996E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.85902996E-04, ]
|
|
pressure_GPa: -8.4116E+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 0.648077 0.409131 1.057208 0.238945
|
|
---------------------------------------------------------------------
|
|
Sum: 0.648077 0.409131 1.057208 0.238945
|
|
Total magnetization (from the atomic spheres): 0.238945
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.317E-02; max= 16.698E-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) = 0.15166 Average Vxc (hartree)= -0.17280
|
|
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)
|
|
-0.44706 -0.07148 -0.05533 0.15166
|
|
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)
|
|
-0.44706 -0.07148 -0.05533 0.15166
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.29296926475480E+00
|
|
hartree : 5.73148764969565E-01
|
|
xc : -1.05034723565719E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.56109115715587E+00
|
|
non_local_psp : 8.58670166153950E-02
|
|
total_energy : -5.03210161801535E+00
|
|
total_energy_eV : -1.36930448750343E+02
|
|
band_energy : -8.69257041844014E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.85902996E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.85902996E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.85902996E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4116E+00 GPa]
|
|
- sigma(1 1)= 8.41155514E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.41155514E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.41155514E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -5.0289675007837 -5.029E+00 1.663E-01 7.050E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88152278E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88152278E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88152278E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.663E-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: -5.029E+00, res2: 7.050E+03, residm: 1.663E-01, diffor: null, }
|
|
etotal : -5.02896750E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.37565084E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.88152278E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.88152278E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.88152278E-04, ]
|
|
pressure_GPa: -8.4777E+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 0.645234 0.410557 1.055791 0.234677
|
|
---------------------------------------------------------------------
|
|
Sum: 0.645234 0.410557 1.055791 0.234677
|
|
Total magnetization (from the atomic spheres): 0.234677
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.160E-02; max= 16.635E-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) = 0.13757 Average Vxc (hartree)= -0.18360
|
|
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)
|
|
-0.44853 -0.07145 -0.05753 0.13757
|
|
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)
|
|
-0.44853 -0.07145 -0.05753 0.13757
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27858644639407E+00
|
|
hartree : 5.58832204320595E-01
|
|
xc : -1.04812057561317E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.53256690614605E+00
|
|
non_local_psp : 8.69496018029586E-02
|
|
total_energy : -5.02896750078365E+00
|
|
total_energy_eV : -1.36845165083289E+02
|
|
band_energy : -8.88462989365739E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.88152278E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.88152278E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.88152278E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4777E+00 GPa]
|
|
- sigma(1 1)= 8.47773128E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.47773128E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.47773128E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -5.0387571032714 -5.039E+00 1.668E-01 6.822E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.85696930E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.85696930E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.85696930E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.668E-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: -5.039E+00, res2: 6.822E+03, residm: 1.668E-01, diffor: null, }
|
|
etotal : -5.03875710E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.40389183E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.85696930E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.85696930E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.85696930E-04, ]
|
|
pressure_GPa: -8.4055E+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 0.647367 0.410937 1.058304 0.236430
|
|
---------------------------------------------------------------------
|
|
Sum: 0.647367 0.410937 1.058304 0.236430
|
|
Total magnetization (from the atomic spheres): 0.236430
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.238E-02; max= 16.682E-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) = 0.14039 Average Vxc (hartree)= -0.19430
|
|
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)
|
|
-0.45060 -0.07327 -0.05866 0.14039
|
|
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)
|
|
-0.45060 -0.07327 -0.05866 0.14039
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.28445006833769E+00
|
|
hartree : 5.64262286180300E-01
|
|
xc : -1.05727278514594E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.54433981949373E+00
|
|
non_local_psp : 8.67914183923199E-02
|
|
total_energy : -5.03875710327141E+00
|
|
total_energy_eV : -1.37111553714420E+02
|
|
band_energy : -8.92746483162486E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.85696930E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.85696930E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.85696930E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4055E+00 GPa]
|
|
- sigma(1 1)= 8.40549246E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.40549246E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.40549246E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -5.0454572375129 -5.045E+00 1.733E-01 2.484E+04
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.87486142E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.87486142E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.87486142E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.733E-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: -5.045E+00, res2: 2.484E+04, residm: 1.733E-01, diffor: null, }
|
|
etotal : -5.04545724E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.32334519E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.87486142E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.87486142E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.87486142E-04, ]
|
|
pressure_GPa: -8.4581E+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 0.646533 0.411136 1.057669 0.235397
|
|
---------------------------------------------------------------------
|
|
Sum: 0.646533 0.411136 1.057669 0.235397
|
|
Total magnetization (from the atomic spheres): 0.235397
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.620E-02; max= 17.330E-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) = 0.13233 Average Vxc (hartree)= -0.31234
|
|
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)
|
|
-0.45557 -0.07707 -0.06399 0.13233
|
|
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)
|
|
-0.45557 -0.07707 -0.06399 0.13233
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27945873475247E+00
|
|
hartree : 5.53206081225128E-01
|
|
xc : -1.06704003700404E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.52537752519564E+00
|
|
non_local_psp : 8.69437802512138E-02
|
|
total_energy : -5.04545723751292E+00
|
|
total_energy_eV : -1.37293873639179E+02
|
|
band_energy : -9.19860595263191E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.87486142E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.87486142E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.87486142E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4581E+00 GPa]
|
|
- sigma(1 1)= 8.45813290E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.45813290E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.45813290E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -5.0217015315407 -5.022E+00 1.656E-01 2.228E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.74497740E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.74497740E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.74497740E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.656E-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: -5.022E+00, res2: 2.228E+02, residm: 1.656E-01, diffor: null, }
|
|
etotal : -5.02170153E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.65041285E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.74497740E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.74497740E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.74497740E-04, ]
|
|
pressure_GPa: -8.0760E+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 0.652236 0.408374 1.060610 0.243862
|
|
---------------------------------------------------------------------
|
|
Sum: 0.652236 0.408374 1.060610 0.243862
|
|
Total magnetization (from the atomic spheres): 0.243862
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.315E-02; max= 16.562E-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) = 0.16504 Average Vxc (hartree)= -0.14717
|
|
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)
|
|
-0.44052 -0.06615 -0.04976 0.16504
|
|
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)
|
|
-0.44052 -0.06615 -0.04976 0.16504
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.31816091078323E+00
|
|
hartree : 6.05790757218331E-01
|
|
xc : -1.04594589506221E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.61495893189907E+00
|
|
non_local_psp : 8.78998989610316E-02
|
|
total_energy : -5.02170153154075E+00
|
|
total_energy_eV : -1.36647448005105E+02
|
|
band_energy : -8.31909576558873E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.74497740E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.74497740E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.74497740E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.0760E+00 GPa]
|
|
- sigma(1 1)= 8.07600099E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.07600099E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.07600099E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -4.9879885864471 -4.988E+00 1.625E-01 1.840E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.86678923E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.86678923E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.86678923E-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: 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: -4.988E+00, res2: 1.840E+02, residm: 1.625E-01, diffor: null, }
|
|
etotal : -4.98798859E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.47579670E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.86678923E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.86678923E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.86678923E-04, ]
|
|
pressure_GPa: -8.4344E+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 0.640980 0.409589 1.050569 0.231390
|
|
---------------------------------------------------------------------
|
|
Sum: 0.640980 0.409589 1.050569 0.231390
|
|
Total magnetization (from the atomic spheres): 0.231390
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.874E-02; max= 16.254E-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) = 0.14758 Average Vxc (hartree)= -0.15844
|
|
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)
|
|
-0.43333 -0.05858 -0.04502 0.14758
|
|
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)
|
|
-0.43333 -0.05858 -0.04502 0.14758
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27207774484014E+00
|
|
hartree : 5.54820272841180E-01
|
|
xc : -1.00939030658793E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.52072054215232E+00
|
|
non_local_psp : 8.78725161538807E-02
|
|
total_energy : -4.98798858644711E+00
|
|
total_energy_eV : -1.35730072115111E+02
|
|
band_energy : -8.22688874372433E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.86678923E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.86678923E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.86678923E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.4344E+00 GPa]
|
|
- sigma(1 1)= 8.43438370E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.43438370E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.43438370E+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_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
|
|
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
|
|
- 83.00000 5.00000 10605 znucl, zion, pspdat
|
|
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
rloc= 0.6050000
|
|
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
|
|
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
|
|
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
|
|
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
|
|
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
|
|
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
|
|
- Local part computed in reciprocal space.
|
|
|
|
pspatm : COMMENT -
|
|
the projectors are not normalized,
|
|
so that the KB energies are not consistent with
|
|
definition in PRB44, 8503 (1991).
|
|
However, this does not influence the results obtained hereafter.
|
|
pspatm : epsatm= 34.79471556
|
|
--- l ekb(1:nproj) -->
|
|
0 -0.901401 -0.217891 1.555038
|
|
1 -0.989901 1.571994
|
|
2 3.344673
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_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 -5.0465708908234 -5.047E+00 1.645E-01 1.438E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.92115927E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.92115927E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.92115927E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum residual= 1.645E-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: -5.047E+00, res2: 1.438E+02, residm: 1.645E-01, diffor: null, }
|
|
etotal : -5.04657089E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.39083644E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.92115927E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.92115927E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.92115927E-04, ]
|
|
pressure_GPa: -8.5943E+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 0.640500 0.407205 1.047705 0.233295
|
|
---------------------------------------------------------------------
|
|
Sum: 0.640500 0.407205 1.047705 0.233295
|
|
Total magnetization (from the atomic spheres): 0.233295
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.068E-02; max= 16.452E-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) = 0.13908 Average Vxc (hartree)= -0.17936
|
|
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)
|
|
-0.44457 -0.07156 -0.05706 0.13908
|
|
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)
|
|
-0.44457 -0.07156 -0.05706 0.13908
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.27638143528157E+00
|
|
hartree : 5.60224004380183E-01
|
|
xc : -1.06713436780435E+00
|
|
Ewald energy : -3.54662184935089E+00
|
|
psp_core : 1.73973577808835E-01
|
|
local_psp : -2.52971354441899E+00
|
|
non_local_psp : 8.63198532801976E-02
|
|
total_energy : -5.04657089082345E+00
|
|
total_energy_eV : -1.37324177686899E+02
|
|
band_energy : -8.78674594483441E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.92115927E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.92115927E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.92115927E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -8.5943E+00 GPa]
|
|
- sigma(1 1)= 8.59434584E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.59434584E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 8.59434584E+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 -5.0691074645E+00
|
|
etotal2 -4.9717733782E+00
|
|
etotal3 -4.9540722991E+00
|
|
etotal4 -5.0321016180E+00
|
|
etotal5 -5.0289675008E+00
|
|
etotal6 -5.0387571033E+00
|
|
etotal7 -5.0454572375E+00
|
|
etotal8 -5.0217015315E+00
|
|
etotal9 -4.9879885864E+00
|
|
etotal10 -5.0465708908E+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
|
|
- fftalg 512
|
|
istwfk 2
|
|
ixc1 -106138
|
|
ixc2 -125131
|
|
ixc3 -126131
|
|
ixc4 -161
|
|
ixc5 -162
|
|
ixc6 -163
|
|
ixc7 -164
|
|
ixc8 -165
|
|
ixc9 -166
|
|
ixc10 -173
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 4 4
|
|
ndtset 10
|
|
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 2.8070789153E-04 2.8070789153E-04 2.8070789153E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 2.8785977902E-04 2.8785977902E-04 2.8785977902E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 2.8951149698E-04 2.8951149698E-04 2.8951149698E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 2.8590299626E-04 2.8590299626E-04 2.8590299626E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 2.8815227784E-04 2.8815227784E-04 2.8815227784E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 2.8569692975E-04 2.8569692975E-04 2.8569692975E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 2.8748614219E-04 2.8748614219E-04 2.8748614219E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 2.7449774044E-04 2.7449774044E-04 2.7449774044E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 2.8667892342E-04 2.8667892342E-04 2.8667892342E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 2.9211592684E-04 2.9211592684E-04 2.9211592684E-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
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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
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-
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- [4] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- 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,
|
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- 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
|
|
-
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- Proc. 0 individual time (sec): cpu= 1.9 wall= 1.9
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================================================================================
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Calculation completed.
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.Delivered 30 WARNINGs and 25 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 1.9 wall= 1.9
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