mirror of https://github.com/abinit/abinit.git
3760 lines
183 KiB
Plaintext
3760 lines
183 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_t02/t02.abi
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- output file -> t02.abo
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- root for input files -> t02i
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- root for output files -> t02o
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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 = 40 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 30.175 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 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 = 40 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 30.175 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 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 = 40 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 30.175 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 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 = 40 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 2 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 30.175 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 11 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 12 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 13 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 14 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 15 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 16 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 17 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 18 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 19 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 19.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 20 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 20.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 21 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 22 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 23 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 23.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
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================================================================================
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DATASET 24 : 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 24.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 40 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 = 2070 nfft = 64000 nkpt = 1
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================================================================================
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P This job should need less than 33.643 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.979 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 1.4000000000E+01 1.4000000000E+01 1.4000000000E+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 1
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ixc2 -20
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ixc9 7
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ixc10 -1012
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ixc11 11
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ixc12 -101130
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ixc13 15
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ixc14 -117130
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ixc15 16
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ixc16 -161
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ixc17 17
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ixc18 -162
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ixc19 26
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ixc20 -163
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ixc21 27
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ixc22 -164
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ixc23 23
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ixc24 -118130
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jdtset 1 2 9 10 11 12 13 14 15 16
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17 18 19 20 21 22 23 24
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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 18
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ngfft 40 40 40
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nkpt 1
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nspden 2
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nsppol 2
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nstep 2
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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
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolwfr 1.00000000E-14
|
|
typat 1
|
|
znucl 83.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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
|
|
|
|
1.73973578E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4891024736420 -5.489E+00 4.122E-03 2.655E+01
|
|
ETOT 2 -5.4962311626230 -7.129E-03 1.177E-09 1.065E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.75232418E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.75232418E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.75232418E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.177E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -7.129E-03, res2: 1.065E+01, residm: 1.177E-09, diffor: null, }
|
|
etotal : -5.49623116E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.70770194E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.75232418E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.75232418E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.75232418E-05, ]
|
|
pressure_GPa: -5.1555E-01
|
|
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 0.907950 0.431163 1.339113 0.476786
|
|
---------------------------------------------------------------------
|
|
Sum: 0.907950 0.431163 1.339113 0.476786
|
|
Total magnetization (from the atomic spheres): 0.476786
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.641E-11; max= 11.768E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17077 Average Vxc (hartree)= -0.07483
|
|
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)
|
|
-0.52897 -0.17077 -0.17077 -0.17077
|
|
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)
|
|
-0.49761 -0.13975 -0.13975 -0.13975
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.62241448347260E+00
|
|
hartree : 1.84554230942917E+00
|
|
xc : -1.25650867142976E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.27364919642113E+00
|
|
non_local_psp : 3.58697836521699E-02
|
|
total_energy : -5.49623116262304E+00
|
|
total_energy_eV : -1.49560055949430E+02
|
|
band_energy : -1.53889465901440E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.75232418E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.75232418E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.75232418E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1555E-01 GPa]
|
|
- sigma(1 1)= 5.15551486E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.15551486E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.15551486E-01 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: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4891025693926 -5.489E+00 4.122E-03 2.655E+01
|
|
ETOT 2 -5.4962312622240 -7.129E-03 1.177E-09 1.065E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.75232506E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.75232506E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.75232506E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.177E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -7.129E-03, res2: 1.065E+01, residm: 1.177E-09, diffor: null, }
|
|
etotal : -5.49623126E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.70770220E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.75232506E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.75232506E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.75232506E-05, ]
|
|
pressure_GPa: -5.1555E-01
|
|
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 0.907950 0.431163 1.339113 0.476786
|
|
---------------------------------------------------------------------
|
|
Sum: 0.907950 0.431163 1.339113 0.476786
|
|
Total magnetization (from the atomic spheres): 0.476786
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.641E-11; max= 11.768E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17077 Average Vxc (hartree)= -0.07483
|
|
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)
|
|
-0.52897 -0.17077 -0.17077 -0.17077
|
|
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)
|
|
-0.49761 -0.13975 -0.13975 -0.13975
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.62241450442420E+00
|
|
hartree : 1.84554233503795E+00
|
|
xc : -1.25650877911271E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.27364923662520E+00
|
|
non_local_psp : 3.58697853778171E-02
|
|
total_energy : -5.49623126222404E+00
|
|
total_energy_eV : -1.49560058659711E+02
|
|
band_energy : -1.53889472127862E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.75232506E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.75232506E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.75232506E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1555E-01 GPa]
|
|
- sigma(1 1)= 5.15551745E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.15551745E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.15551745E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
|
|
Citation for XC functional:
|
|
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4895514693416 -5.490E+00 4.130E-03 2.675E+01
|
|
ETOT 2 -5.4966384400241 -7.087E-03 1.169E-09 1.078E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74440463E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74440463E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74440463E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.169E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -7.087E-03, res2: 1.078E+01, residm: 1.169E-09, diffor: null, }
|
|
etotal : -5.49663844E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.70884299E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.74440463E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.74440463E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.74440463E-05, ]
|
|
pressure_GPa: -5.1322E-01
|
|
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 0.908221 0.431350 1.339571 0.476871
|
|
---------------------------------------------------------------------
|
|
Sum: 0.908221 0.431350 1.339571 0.476871
|
|
Total magnetization (from the atomic spheres): 0.476871
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.725E-11; max= 11.695E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17088 Average Vxc (hartree)= -0.07491
|
|
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)
|
|
-0.52914 -0.17088 -0.17088 -0.17088
|
|
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)
|
|
-0.49799 -0.13996 -0.13996 -0.13996
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.62301994758869E+00
|
|
hartree : 1.84622433590510E+00
|
|
xc : -1.25711789206548E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.27480537119060E+00
|
|
non_local_psp : 3.59404110642789E-02
|
|
total_energy : -5.49663844002411E+00
|
|
total_energy_eV : -1.49571138531128E+02
|
|
band_energy : -1.53978553356045E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74440463E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74440463E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74440463E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1322E-01 GPa]
|
|
- sigma(1 1)= 5.13221473E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.13221473E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.13221473E-01 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: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.4895514095976 -5.490E+00 4.130E-03 2.675E+01
|
|
ETOT 2 -5.4966383796659 -7.087E-03 1.169E-09 1.078E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74440434E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74440434E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74440434E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.169E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -7.087E-03, res2: 1.078E+01, residm: 1.169E-09, diffor: null, }
|
|
etotal : -5.49663838E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.70884277E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.74440434E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.74440434E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.74440434E-05, ]
|
|
pressure_GPa: -5.1322E-01
|
|
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 0.908221 0.431350 1.339571 0.476871
|
|
---------------------------------------------------------------------
|
|
Sum: 0.908221 0.431350 1.339571 0.476871
|
|
Total magnetization (from the atomic spheres): 0.476871
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.725E-11; max= 11.695E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17088 Average Vxc (hartree)= -0.07491
|
|
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)
|
|
-0.52914 -0.17088 -0.17088 -0.17088
|
|
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)
|
|
-0.49799 -0.13996 -0.13996 -0.13996
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.62301994618962E+00
|
|
hartree : 1.84622433588939E+00
|
|
xc : -1.25711783178656E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.27480537088474E+00
|
|
non_local_psp : 3.59404122524696E-02
|
|
total_energy : -5.49663837966590E+00
|
|
total_energy_eV : -1.49571136888697E+02
|
|
band_energy : -1.53978551079507E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74440434E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74440434E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74440434E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1322E-01 GPa]
|
|
- sigma(1 1)= 5.13221388E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.13221388E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.13221388E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5255107113953 -5.526E+00 4.708E-03 6.201E+01
|
|
ETOT 2 -5.5337440205538 -8.233E-03 1.847E-09 2.420E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.86279149E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86279149E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86279149E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.847E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.233E-03, res2: 2.420E+01, residm: 1.847E-09, diffor: null, }
|
|
etotal : -5.53374402E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.75243545E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.86279149E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.86279149E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.86279149E-05, ]
|
|
pressure_GPa: -5.4805E-01
|
|
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 0.913642 0.436095 1.349738 0.477547
|
|
---------------------------------------------------------------------
|
|
Sum: 0.913642 0.436095 1.349738 0.477547
|
|
Total magnetization (from the atomic spheres): 0.477547
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.981E-11; max= 18.469E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17524 Average Vxc (hartree)= -0.06609
|
|
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)
|
|
-0.53405 -0.17524 -0.17524 -0.17524
|
|
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)
|
|
-0.48744 -0.12405 -0.12405 -0.12405
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.64575550851729E+00
|
|
hartree : 1.86958650591360E+00
|
|
xc : -1.30202502068453E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.31215980679106E+00
|
|
non_local_psp : 3.49986638169817E-02
|
|
total_energy : -5.53374402055380E+00
|
|
total_energy_eV : -1.50580832726269E+02
|
|
band_energy : -1.54722342943429E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.86279149E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86279149E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86279149E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.4805E-01 GPa]
|
|
- sigma(1 1)= 5.48052086E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.48052086E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.48052086E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5255105941176 -5.526E+00 4.708E-03 6.201E+01
|
|
ETOT 2 -5.5337439106331 -8.233E-03 1.847E-09 2.420E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.86279120E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86279120E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86279120E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.847E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.233E-03, res2: 2.420E+01, residm: 1.847E-09, diffor: null, }
|
|
etotal : -5.53374391E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.75243516E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.86279120E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.86279120E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.86279120E-05, ]
|
|
pressure_GPa: -5.4805E-01
|
|
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 0.913642 0.436095 1.349738 0.477547
|
|
---------------------------------------------------------------------
|
|
Sum: 0.913642 0.436095 1.349738 0.477547
|
|
Total magnetization (from the atomic spheres): 0.477547
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.981E-11; max= 18.469E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17524 Average Vxc (hartree)= -0.06609
|
|
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)
|
|
-0.53405 -0.17524 -0.17524 -0.17524
|
|
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)
|
|
-0.48744 -0.12405 -0.12405 -0.12405
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.64575539560463E+00
|
|
hartree : 1.86958634658590E+00
|
|
xc : -1.30202485399577E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.31215958071381E+00
|
|
non_local_psp : 3.49986532119943E-02
|
|
total_energy : -5.53374391063315E+00
|
|
total_energy_eV : -1.50580829735176E+02
|
|
band_energy : -1.54722325916590E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.86279120E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.86279120E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.86279120E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.4805E-01 GPa]
|
|
- sigma(1 1)= 5.48052001E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.48052001E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.48052001E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: RPBE functional - ixc=15
|
|
Citation for XC functional:
|
|
Hammer, L. B. Hansen, and J. K. Norskov, PRB 59, 7413 (1999)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5396834488808 -5.540E+00 4.899E-03 1.058E+02
|
|
ETOT 2 -5.5485535677420 -8.870E-03 1.863E-09 3.748E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89510919E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89510919E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89510919E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.863E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.870E-03, res2: 3.748E+01, residm: 1.863E-09, diffor: null, }
|
|
etotal : -5.54855357E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.78683419E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.89510919E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.89510919E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.89510919E-05, ]
|
|
pressure_GPa: -5.5756E-01
|
|
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 0.915630 0.436904 1.352535 0.478726
|
|
---------------------------------------------------------------------
|
|
Sum: 0.915630 0.436904 1.352535 0.478726
|
|
Total magnetization (from the atomic spheres): 0.478726
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.491E-11; max= 18.634E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17868 Average Vxc (hartree)= -0.06826
|
|
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)
|
|
-0.53775 -0.17868 -0.17868 -0.17868
|
|
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)
|
|
-0.49001 -0.12586 -0.12586 -0.12586
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.65291351236112E+00
|
|
hartree : 1.87661756383367E+00
|
|
xc : -1.31940072424390E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.32335521229986E+00
|
|
non_local_psp : 3.45711639330493E-02
|
|
total_energy : -5.54855356774201E+00
|
|
total_energy_eV : -1.50983820999600E+02
|
|
band_energy : -1.56381175605135E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89510919E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89510919E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89510919E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.5756E-01 GPa]
|
|
- sigma(1 1)= 5.57560280E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.57560280E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.57560280E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5396833298606 -5.540E+00 4.899E-03 1.058E+02
|
|
ETOT 2 -5.5485534568678 -8.870E-03 1.863E-09 3.748E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89510887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89510887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89510887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.863E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.870E-03, res2: 3.748E+01, residm: 1.863E-09, diffor: null, }
|
|
etotal : -5.54855346E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.78683391E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.89510887E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.89510887E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.89510887E-05, ]
|
|
pressure_GPa: -5.5756E-01
|
|
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 0.915630 0.436904 1.352534 0.478726
|
|
---------------------------------------------------------------------
|
|
Sum: 0.915630 0.436904 1.352534 0.478726
|
|
Total magnetization (from the atomic spheres): 0.478726
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.491E-11; max= 18.634E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17868 Average Vxc (hartree)= -0.06826
|
|
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)
|
|
-0.53775 -0.17868 -0.17868 -0.17868
|
|
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)
|
|
-0.49001 -0.12586 -0.12586 -0.12586
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.65291339926184E+00
|
|
hartree : 1.87661740549292E+00
|
|
xc : -1.31940055545480E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.32335498837348E+00
|
|
non_local_psp : 3.45711535318162E-02
|
|
total_energy : -5.54855345686780E+00
|
|
total_energy_eV : -1.50983817982560E+02
|
|
band_energy : -1.56381158696774E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89510887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89510887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89510887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.5756E-01 GPa]
|
|
- sigma(1 1)= 5.57560186E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.57560186E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.57560186E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH93 functional - ixc=16
|
|
Citation for XC functional:
|
|
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5297951951549 -5.530E+00 6.513E-03 8.834E+03
|
|
ETOT 2 -5.5504451747140 -2.065E-02 1.615E-09 2.150E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48234168E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.48234168E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.48234168E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.615E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -2.065E-02, res2: 2.150E+03, residm: 1.615E-09, diffor: null, }
|
|
etotal : -5.55044517E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.59410656E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.48234168E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.48234168E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.48234168E-05, ]
|
|
pressure_GPa: -4.3612E-01
|
|
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 0.930541 0.436023 1.366565 0.494518
|
|
---------------------------------------------------------------------
|
|
Sum: 0.930541 0.436023 1.366565 0.494518
|
|
Total magnetization (from the atomic spheres): 0.494518
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 73.687E-11; max= 16.149E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.15941 Average Vxc (hartree)= -0.04218
|
|
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)
|
|
-0.52209 -0.15941 -0.15941 -0.15941
|
|
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)
|
|
-0.45840 -0.09728 -0.09728 -0.09728
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.67020048085340E+00
|
|
hartree : 1.89510818739491E+00
|
|
xc : -1.32742899730711E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.35522471522718E+00
|
|
non_local_psp : 3.67997408980289E-02
|
|
total_energy : -5.55044517471405E+00
|
|
total_energy_eV : -1.51035294243029E+02
|
|
band_energy : -1.45872035638411E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48234168E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.48234168E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.48234168E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.3612E-01 GPa]
|
|
- sigma(1 1)= 4.36119905E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.36119905E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.36119905E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5297952174994 -5.530E+00 6.513E-03 8.833E+03
|
|
ETOT 2 -5.5504451820215 -2.065E-02 1.615E-09 2.150E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48234253E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.48234253E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.48234253E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.615E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -2.065E-02, res2: 2.150E+03, residm: 1.615E-09, diffor: null, }
|
|
etotal : -5.55044518E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.59410696E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.48234253E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.48234253E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.48234253E-05, ]
|
|
pressure_GPa: -4.3612E-01
|
|
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 0.930541 0.436023 1.366565 0.494518
|
|
---------------------------------------------------------------------
|
|
Sum: 0.930541 0.436023 1.366565 0.494518
|
|
Total magnetization (from the atomic spheres): 0.494518
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 73.687E-11; max= 16.149E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.15941 Average Vxc (hartree)= -0.04218
|
|
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)
|
|
-0.52209 -0.15941 -0.15941 -0.15941
|
|
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)
|
|
-0.45839 -0.09728 -0.09728 -0.09728
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.67020046331558E+00
|
|
hartree : 1.89510815597865E+00
|
|
xc : -1.32742899121224E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.35522467049262E+00
|
|
non_local_psp : 3.67997317151811E-02
|
|
total_energy : -5.55044518202154E+00
|
|
total_energy_eV : -1.51035294441876E+02
|
|
band_energy : -1.45871942456678E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.48234253E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.48234253E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.48234253E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.3612E-01 GPa]
|
|
- sigma(1 1)= 4.36120156E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.36120156E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.36120156E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 17 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 17, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH120 functional - ixc=17
|
|
Citation for XC functional:
|
|
A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, JCP 112, 1670 (2000)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5430624819928 -5.543E+00 4.770E-03 2.570E+03
|
|
ETOT 2 -5.5526089230880 -9.546E-03 9.640E-10 7.427E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52021951E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.52021951E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.52021951E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 9.640E-10 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -9.546E-03, res2: 7.427E+02, residm: 9.640E-10, diffor: null, }
|
|
etotal : -5.55260892E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.80406616E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.52021951E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.52021951E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.52021951E-05, ]
|
|
pressure_GPa: -4.4726E-01
|
|
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 0.929804 0.435044 1.364849 0.494760
|
|
---------------------------------------------------------------------
|
|
Sum: 0.929804 0.435044 1.364849 0.494760
|
|
Total magnetization (from the atomic spheres): 0.494760
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.098E-11; max= 96.395E-11
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.18041 Average Vxc (hartree)= -0.02744
|
|
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)
|
|
-0.54298 -0.18041 -0.18041 -0.18041
|
|
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)
|
|
-0.44884 -0.09222 -0.09222 -0.09222
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.66450986715970E+00
|
|
hartree : 1.88934784377822E+00
|
|
xc : -1.32775686816392E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.34646276002452E+00
|
|
non_local_psp : 3.76528654885586E-02
|
|
total_energy : -5.55260892308805E+00
|
|
total_energy_eV : -1.51094172830610E+02
|
|
band_energy : -1.53304376118078E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52021951E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.52021951E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.52021951E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.4726E-01 GPa]
|
|
- sigma(1 1)= 4.47263946E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.47263946E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.47263946E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 18 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 18, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5430625235383 -5.543E+00 4.770E-03 2.570E+03
|
|
ETOT 2 -5.5526089470395 -9.546E-03 9.640E-10 7.427E+02
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52022037E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.52022037E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.52022037E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 9.640E-10 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -9.546E-03, res2: 7.427E+02, residm: 9.640E-10, diffor: null, }
|
|
etotal : -5.55260895E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.80406666E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.52022037E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.52022037E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.52022037E-05, ]
|
|
pressure_GPa: -4.4726E-01
|
|
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 0.929804 0.435044 1.364849 0.494760
|
|
---------------------------------------------------------------------
|
|
Sum: 0.929804 0.435044 1.364849 0.494760
|
|
Total magnetization (from the atomic spheres): 0.494760
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.098E-11; max= 96.395E-11
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.18041 Average Vxc (hartree)= -0.02744
|
|
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)
|
|
-0.54298 -0.18041 -0.18041 -0.18041
|
|
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)
|
|
-0.44884 -0.09222 -0.09222 -0.09222
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.66450985056398E+00
|
|
hartree : 1.88934780902771E+00
|
|
xc : -1.32775687477763E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.34646271354735E+00
|
|
non_local_psp : 3.76528530198845E-02
|
|
total_energy : -5.55260894703950E+00
|
|
total_energy_eV : -1.51094173482362E+02
|
|
band_energy : -1.53304337579778E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.52022037E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.52022037E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.52022037E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.4726E-01 GPa]
|
|
- sigma(1 1)= 4.47264199E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.47264199E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.47264199E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH147 functional - ixc=26
|
|
Citation for XC functional:
|
|
A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, JCP 112, 1670 (2000)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5514481552817 -5.551E+00 4.960E-03 3.685E+03
|
|
ETOT 2 -5.5603607128409 -8.913E-03 9.689E-10 1.023E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.46004958E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.46004958E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.46004958E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 9.689E-10 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.913E-03, res2: 1.023E+03, residm: 9.689E-10, diffor: null, }
|
|
etotal : -5.56036071E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.77117249E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.46004958E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.46004958E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.46004958E-05, ]
|
|
pressure_GPa: -4.2956E-01
|
|
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 0.930854 0.435738 1.366592 0.495115
|
|
---------------------------------------------------------------------
|
|
Sum: 0.930854 0.435738 1.366592 0.495115
|
|
Total magnetization (from the atomic spheres): 0.495115
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.647E-11; max= 96.890E-11
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17712 Average Vxc (hartree)= -0.02604
|
|
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)
|
|
-0.53992 -0.17712 -0.17712 -0.17712
|
|
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)
|
|
-0.45371 -0.09637 -0.09637 -0.09637
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.66690992083988E+00
|
|
hartree : 1.89160218497172E+00
|
|
xc : -1.33616248462062E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.35034790477216E+00
|
|
non_local_psp : 3.75374420663276E-02
|
|
total_energy : -5.56036071284094E+00
|
|
total_energy_eV : -1.51305109757178E+02
|
|
band_energy : -1.52497693468383E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.46004958E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.46004958E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.46004958E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.2956E-01 GPa]
|
|
- sigma(1 1)= 4.29561345E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.29561345E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.29561345E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5514481957785 -5.551E+00 4.960E-03 3.685E+03
|
|
ETOT 2 -5.5603607370488 -8.913E-03 9.689E-10 1.023E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.46005064E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.46005064E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.46005064E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 9.689E-10 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.913E-03, res2: 1.023E+03, residm: 9.689E-10, diffor: null, }
|
|
etotal : -5.56036074E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.77117302E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.46005064E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.46005064E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.46005064E-05, ]
|
|
pressure_GPa: -4.2956E-01
|
|
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 0.930853 0.435739 1.366592 0.495115
|
|
---------------------------------------------------------------------
|
|
Sum: 0.930853 0.435739 1.366592 0.495115
|
|
Total magnetization (from the atomic spheres): 0.495115
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.646E-11; max= 96.890E-11
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17712 Average Vxc (hartree)= -0.02604
|
|
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)
|
|
-0.53992 -0.17712 -0.17712 -0.17712
|
|
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)
|
|
-0.45371 -0.09637 -0.09637 -0.09637
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.66690990135679E+00
|
|
hartree : 1.89160214753228E+00
|
|
xc : -1.33616249094699E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.35034785294831E+00
|
|
non_local_psp : 3.75374292834880E-02
|
|
total_energy : -5.56036073704884E+00
|
|
total_energy_eV : -1.51305110415908E+02
|
|
band_energy : -1.52497642432834E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.46005064E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.46005064E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.46005064E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.2956E-01 GPa]
|
|
- sigma(1 1)= 4.29561655E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.29561655E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.29561655E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: HCTH407 functional - ixc=27
|
|
Citation for XC functional:
|
|
A.D. Boese, and N.C. Handy, JCP 114, 5497 (2001)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5646841575383 -5.565E+00 4.609E-03 1.407E+04
|
|
ETOT 2 -5.5753436668733 -1.066E-02 3.107E-09 4.244E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.45612984E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.45612984E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.45612984E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 3.107E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -1.066E-02, res2: 4.244E+03, residm: 3.107E-09, diffor: null, }
|
|
etotal : -5.57534367E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.82579266E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.45612984E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.45612984E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.45612984E-05, ]
|
|
pressure_GPa: -4.2841E-01
|
|
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 0.932963 0.434393 1.367356 0.498569
|
|
---------------------------------------------------------------------
|
|
Sum: 0.932963 0.434393 1.367356 0.498569
|
|
Total magnetization (from the atomic spheres): 0.498569
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.187E-10; max= 31.073E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.18258 Average Vxc (hartree)= 0.00778
|
|
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)
|
|
-0.54571 -0.18258 -0.18258 -0.18258
|
|
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)
|
|
-0.43544 -0.08752 -0.08752 -0.08752
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.67394987325468E+00
|
|
hartree : 1.89767165711565E+00
|
|
xc : -1.35444730479160E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.35972100540040E+00
|
|
non_local_psp : 3.71029842744339E-02
|
|
total_energy : -5.57534366687333E+00
|
|
total_energy_eV : -1.51712816670710E+02
|
|
band_energy : -1.52889126611140E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.45612984E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.45612984E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.45612984E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.2841E-01 GPa]
|
|
- sigma(1 1)= 4.28408117E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.28408117E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.28408117E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5646842301638 -5.565E+00 4.609E-03 1.407E+04
|
|
ETOT 2 -5.5753436806802 -1.066E-02 3.107E-09 4.244E+03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.45613092E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.45613092E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.45613092E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 3.107E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -1.066E-02, res2: 4.244E+03, residm: 3.107E-09, diffor: null, }
|
|
etotal : -5.57534368E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.82579374E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.45613092E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.45613092E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.45613092E-05, ]
|
|
pressure_GPa: -4.2841E-01
|
|
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 0.932963 0.434393 1.367356 0.498569
|
|
---------------------------------------------------------------------
|
|
Sum: 0.932963 0.434393 1.367356 0.498569
|
|
Total magnetization (from the atomic spheres): 0.498569
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.187E-10; max= 31.072E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.18258 Average Vxc (hartree)= 0.00778
|
|
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)
|
|
-0.54571 -0.18258 -0.18258 -0.18258
|
|
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)
|
|
-0.43544 -0.08752 -0.08752 -0.08752
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.67394985479060E+00
|
|
hartree : 1.89767162419986E+00
|
|
xc : -1.35444728618094E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.35972096503734E+00
|
|
non_local_psp : 3.71029628736962E-02
|
|
total_energy : -5.57534368068020E+00
|
|
total_energy_eV : -1.51712817046414E+02
|
|
band_energy : -1.52889006723337E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.45613092E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.45613092E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.45613092E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.2841E-01 GPa]
|
|
- sigma(1 1)= 4.28408434E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.28408434E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.28408434E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 5.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Wu Cohen functional - ixc=23
|
|
Citation for XC functional:
|
|
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5098134173308 -5.510E+00 4.700E-03 7.417E+01
|
|
ETOT 2 -5.5179175223159 -8.104E-03 1.956E-09 2.692E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89201514E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89201514E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89201514E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.956E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.104E-03, res2: 2.692E+01, residm: 1.956E-09, diffor: null, }
|
|
etotal : -5.51791752E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.72642396E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.89201514E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.89201514E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.89201514E-05, ]
|
|
pressure_GPa: -5.5665E-01
|
|
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 0.909988 0.435199 1.345187 0.474789
|
|
---------------------------------------------------------------------
|
|
Sum: 0.909988 0.435199 1.345187 0.474789
|
|
Total magnetization (from the atomic spheres): 0.474789
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.095E-11; max= 19.562E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17264 Average Vxc (hartree)= -0.06482
|
|
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)
|
|
-0.53064 -0.17264 -0.17264 -0.17264
|
|
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)
|
|
-0.48490 -0.12217 -0.12217 -0.12217
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.63796454362561E+00
|
|
hartree : 1.86268910961675E+00
|
|
xc : -1.28398636633720E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.29980070406735E+00
|
|
non_local_psp : 3.51157661723862E-02
|
|
total_energy : -5.51791752231590E+00
|
|
total_energy_eV : -1.50150171807558E+02
|
|
band_energy : -1.53346740080169E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89201514E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89201514E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89201514E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.5665E-01 GPa]
|
|
- sigma(1 1)= 5.56649980E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.56649980E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.56649980E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 24 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 24, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 4, nsppol: 2, nspinor: 1, nspden: 2, mpw: 2070, }
|
|
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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
|
|
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
|
|
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
|
|
Unit cell volume ucvol= 2.7440000E+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= 40 40 40
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
|
|
|
|
--- 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 4139.000 4139.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 2, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolwfr: 1.00E-14, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -5.5098133013481 -5.510E+00 4.700E-03 7.417E+01
|
|
ETOT 2 -5.5179174131549 -8.104E-03 1.956E-09 2.692E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89201487E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89201487E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89201487E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum residual= 1.956E-09 exceeds tolwfr= 1.000E-14
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 24, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 14.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 14.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 14.0000000, ]
|
|
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7440000E+03
|
|
convergence: {deltae: -8.104E-03, res2: 2.692E+01, residm: 1.956E-09, diffor: null, }
|
|
etotal : -5.51791741E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.72642368E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.89201487E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.89201487E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.89201487E-05, ]
|
|
pressure_GPa: -5.5665E-01
|
|
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 0.909988 0.435199 1.345187 0.474789
|
|
---------------------------------------------------------------------
|
|
Sum: 0.909988 0.435199 1.345187 0.474789
|
|
Total magnetization (from the atomic spheres): 0.474789
|
|
Total magnetization (exact up - dn): 3.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.095E-11; max= 19.562E-10
|
|
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= 14.000000000000 14.000000000000 14.000000000000 bohr
|
|
= 7.408480920260 7.408480920260 7.408480920260 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.17264 Average Vxc (hartree)= -0.06482
|
|
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)
|
|
-0.53064 -0.17264 -0.17264 -0.17264
|
|
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)
|
|
-0.48490 -0.12217 -0.12217 -0.12217
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 24, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.63796443075262E+00
|
|
hartree : 1.86268894950366E+00
|
|
xc : -1.28398620098822E+00
|
|
Ewald energy : -2.53330132096488E+00
|
|
psp_core : 6.34014496387881E-02
|
|
local_psp : -5.29980047648257E+00
|
|
non_local_psp : 3.51157553856594E-02
|
|
total_energy : -5.51791741315494E+00
|
|
total_energy_eV : -1.50150168837137E+02
|
|
band_energy : -1.53346722895353E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.89201487E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.89201487E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.89201487E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.5665E-01 GPa]
|
|
- sigma(1 1)= 5.56649900E-01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.56649900E-01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.56649900E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
|
|
amu 2.08980370E+02
|
|
diemac 2.00000000E+00
|
|
diemix 5.00000000E-01
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -5.4962311626E+00
|
|
etotal2 -5.4962312622E+00
|
|
etotal9 -5.4966384400E+00
|
|
etotal10 -5.4966383797E+00
|
|
etotal11 -5.5337440206E+00
|
|
etotal12 -5.5337439106E+00
|
|
etotal13 -5.5485535677E+00
|
|
etotal14 -5.5485534569E+00
|
|
etotal15 -5.5504451747E+00
|
|
etotal16 -5.5504451820E+00
|
|
etotal17 -5.5526089231E+00
|
|
etotal18 -5.5526089470E+00
|
|
etotal19 -5.5603607128E+00
|
|
etotal20 -5.5603607370E+00
|
|
etotal21 -5.5753436669E+00
|
|
etotal22 -5.5753436807E+00
|
|
etotal23 -5.5179175223E+00
|
|
etotal24 -5.5179174132E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart15 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart16 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart17 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart18 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart19 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart20 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
istwfk 2
|
|
ixc1 1
|
|
ixc2 -20
|
|
ixc9 7
|
|
ixc10 -1012
|
|
ixc11 11
|
|
ixc12 -101130
|
|
ixc13 15
|
|
ixc14 -117130
|
|
ixc15 16
|
|
ixc16 -161
|
|
ixc17 17
|
|
ixc18 -162
|
|
ixc19 26
|
|
ixc20 -163
|
|
ixc21 27
|
|
ixc22 -164
|
|
ixc23 23
|
|
ixc24 -118130
|
|
jdtset 1 2 9 10 11 12 13 14 15 16
|
|
17 18 19 20 21 22 23 24
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 4 4
|
|
ndtset 18
|
|
ngfft 40 40 40
|
|
nkpt 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 2
|
|
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 1.7523241794E-05 1.7523241794E-05 1.7523241794E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.7523250605E-05 1.7523250605E-05 1.7523250605E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 1.7444046258E-05 1.7444046258E-05 1.7444046258E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 1.7444043364E-05 1.7444043364E-05 1.7444043364E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 1.8627914920E-05 1.8627914920E-05 1.8627914920E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 1.8627912040E-05 1.8627912040E-05 1.8627912040E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 1.8951091929E-05 1.8951091929E-05 1.8951091929E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 1.8951088736E-05 1.8951088736E-05 1.8951088736E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 1.4823416775E-05 1.4823416775E-05 1.4823416775E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 1.4823425306E-05 1.4823425306E-05 1.4823425306E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 1.5202195084E-05 1.5202195084E-05 1.5202195084E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 1.5202203678E-05 1.5202203678E-05 1.5202203678E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 1.4600495826E-05 1.4600495826E-05 1.4600495826E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten20 1.4600506353E-05 1.4600506353E-05 1.4600506353E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 1.4561298396E-05 1.4561298396E-05 1.4561298396E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 1.4561309150E-05 1.4561309150E-05 1.4561309150E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten23 1.8920151428E-05 1.8920151428E-05 1.8920151428E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten24 1.8920148716E-05 1.8920148716E-05 1.8920148716E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolwfr 1.00000000E-14
|
|
typat 1
|
|
znucl 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
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 6.5 wall= 6.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 71 WARNINGs and 41 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 6.5 wall= 6.6
|