mirror of https://github.com/abinit/abinit.git
2672 lines
128 KiB
Plaintext
2672 lines
128 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 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t45/t45.abi
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- output file -> t45.abo
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- root for input files -> t45i
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- root for output files -> t45o
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DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 5 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 22 : space group F-4 3 m (#216); Bravais cF (face-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 5 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 23 : space group F-4 3 m (#216); Bravais cF (face-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 5 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 31.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 6 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 32 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 32.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 6 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 33 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 33.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 6 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 41 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 41.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 42 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 42.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 43 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 43.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 10
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mpw = 47 nfft = 1000 nkpt = 10
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================================================================================
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P This job should need less than 1.577 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 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 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
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amu 2.69815390E+01
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ecut 4.00000000E+00 Hartree
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enunit 2
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- fftalg 512
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getwfk -1
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intxc 1
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jdtset 11 12 13 21 22 23 31 32 33 41
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42 43
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kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
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-1.25000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 -3.75000000E-01 0.00000000E+00
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-1.25000000E-01 -3.75000000E-01 1.25000000E-01
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-1.25000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 3.75000000E-01 0.00000000E+00
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-3.75000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 1.25000000E-01
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-1.25000000E-01 0.00000000E+00 0.00000000E+00
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-3.75000000E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 4 -4 4 -4 4 4 -4 -4 4
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kptrlen 3.04000000E+01
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P mkmem 10
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natom 1
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nband11 4
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nband12 4
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nband13 4
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nband21 4
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nband22 4
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nband23 4
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nband31 4
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nband32 4
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nband33 4
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nband41 4
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nband42 4
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nband43 4
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ndtset 12
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ngfft 10 10 10
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nkpt 10
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nstep 8
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nsym 24
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ntypat 1
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occ11 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ12 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ13 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ21 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ22 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ23 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ31 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ32 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ33 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ41 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ42 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occ43 2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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2.000000 1.000000 0.000000 0.000000
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occopt11 4
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occopt12 4
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occopt13 4
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occopt21 5
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occopt22 5
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occopt23 5
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occopt31 6
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occopt32 6
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occopt33 6
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occopt41 7
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occopt42 7
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occopt43 7
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 216
|
|
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
|
|
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
|
|
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
|
|
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
|
|
toldfe 1.00000000E-12 Hartree
|
|
tsmear11 1.00000000E-02 Hartree
|
|
tsmear12 9.90000000E-03 Hartree
|
|
tsmear13 1.01000000E-02 Hartree
|
|
tsmear21 1.00000000E-02 Hartree
|
|
tsmear22 9.90000000E-03 Hartree
|
|
tsmear23 1.01000000E-02 Hartree
|
|
tsmear31 1.00000000E-02 Hartree
|
|
tsmear32 9.90000000E-03 Hartree
|
|
tsmear33 1.01000000E-02 Hartree
|
|
tsmear41 1.00000000E-02 Hartree
|
|
tsmear42 9.90000000E-03 Hartree
|
|
tsmear43 1.01000000E-02 Hartree
|
|
typat 1
|
|
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
|
|
0.09375 0.18750 0.03125 0.03125
|
|
znucl 13.00000
|
|
|
|
================================================================================
|
|
|
|
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= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 33.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 43.
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
|
|
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
|
|
- 13.00000 3.00000 981214 znucl, zion, pspdat
|
|
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
No XC core correction.
|
|
1.024700 amesh (Hamman grid)
|
|
pspatm : epsatm= 1.36305739
|
|
--- l ekb(1:nproj) -->
|
|
0 1.768744
|
|
1 0.900554
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.08917216E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0910131696765 -2.091E+00 5.162E-03 9.237E-02
|
|
ETOT 2 -2.0912063186780 -1.931E-04 2.176E-07 3.224E-03
|
|
ETOT 3 -2.0912128366177 -6.518E-06 5.399E-07 2.388E-05
|
|
ETOT 4 -2.0912128767675 -4.015E-08 2.971E-09 4.217E-08
|
|
ETOT 5 -2.0912128768308 -6.336E-11 8.475E-11 1.000E-10
|
|
ETOT 6 -2.0912128768310 -1.457E-13 5.057E-12 1.380E-13
|
|
ETOT 7 -2.0912128768310 -1.110E-14 2.338E-13 1.959E-15
|
|
|
|
At SCF step 7, etot is converged :
|
|
for the second time, diff in etot= 1.110E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13062498E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13062498E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13062498E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -1.110E-14, res2: 1.959E-15, residm: 2.338E-13, diffor: null, }
|
|
etotal : -2.09121288E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84098891E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.13062498E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.13062498E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.13062498E-04, ]
|
|
pressure_GPa: -6.2685E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94248521
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 58.583E-16; max= 23.377E-14
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28410 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47430 0.60385 0.66314
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.73072 Average Vxc (eV)= -9.41240
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06897 12.90639 16.43165 18.04483
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47858732749239E-01
|
|
hartree : 3.93622235903061E-03
|
|
xc : -8.04093769074775E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54707541109938E-02
|
|
non_local_psp : 4.53632610097690E-01
|
|
internal : -2.09065540581419E+00
|
|
'-kT*entropy' : -5.57471016778225E-04
|
|
total_energy : -2.09121287683097E+00
|
|
total_energy_eV : -5.69047963244225E+01
|
|
band_energy : 3.47218379144691E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13062498E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13062498E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13062498E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2685E+00 GPa]
|
|
- sigma(1 1)= 6.26851404E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.26851404E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.26851404E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 9.90000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS11_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0912073113270 -2.091E+00 1.160E-17 6.744E-13
|
|
ETOT 2 -2.0912073113271 -3.686E-14 2.626E-19 4.090E-14
|
|
ETOT 3 -2.0912073113271 1.510E-14 5.442E-18 1.492E-17
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.510E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13082666E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13082666E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13082666E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 1.510E-14, res2: 1.492E-17, residm: 5.442E-18, diffor: null, }
|
|
etotal : -2.09120731E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84097245E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.13082666E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.13082666E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.13082666E-04, ]
|
|
pressure_GPa: -6.2691E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94248420
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.300E-19; max= 54.423E-19
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28410 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47430 0.60385 0.66314
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.73068 Average Vxc (eV)= -9.41240
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06897 12.90640 16.43166 18.04484
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47859065078592E-01
|
|
hartree : 3.93692564076168E-03
|
|
xc : -8.04094348992771E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54711938039326E-02
|
|
non_local_psp : 4.53629883508412E-01
|
|
internal : -2.09065723701744E+00
|
|
'-kT*entropy' : -5.50074309618012E-04
|
|
total_energy : -2.09120731132706E+00
|
|
total_energy_eV : -5.69046448793592E+01
|
|
band_energy : 3.47217067744668E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13082666E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13082666E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13082666E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2691E+00 GPa]
|
|
- sigma(1 1)= 6.26910743E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.26910743E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.26910743E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.01000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS12_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0912184607879 -2.091E+00 6.565E-16 2.757E-12
|
|
ETOT 2 -2.0912184607879 -1.998E-14 3.191E-19 1.672E-13
|
|
ETOT 3 -2.0912184607879 3.553E-15 1.975E-17 6.112E-17
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13042023E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13042023E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13042023E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 3.553E-15, res2: 6.112E-17, residm: 1.975E-17, diffor: null, }
|
|
etotal : -2.09121846E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84100309E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.13042023E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.13042023E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.13042023E-04, ]
|
|
pressure_GPa: -6.2679E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94248622
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 75.742E-19; max= 19.753E-18
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28410 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47430 0.60385 0.66314
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.73076 Average Vxc (eV)= -9.41241
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06898 12.90639 16.43165 18.04483
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47858395275016E-01
|
|
hartree : 3.93550858564981E-03
|
|
xc : -8.04093180518881E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54703076150411E-02
|
|
non_local_psp : 4.53635377901270E-01
|
|
internal : -2.09065354719828E+00
|
|
'-kT*entropy' : -5.64913589601336E-04
|
|
total_energy : -2.09121846078788E+00
|
|
total_energy_eV : -5.69049482716173E+01
|
|
band_energy : 3.47219710009515E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13042023E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13042023E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13042023E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2679E+00 GPa]
|
|
- sigma(1 1)= 6.26791167E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.26791167E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.26791167E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 5.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS13_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0912282411081 -2.091E+00 8.377E-15 3.452E-11
|
|
ETOT 2 -2.0912282411082 -8.171E-14 3.989E-18 2.095E-12
|
|
ETOT 3 -2.0912282411082 5.773E-15 2.476E-16 7.633E-16
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.773E-15 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12897660E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.12897660E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.12897660E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 5.773E-15, res2: 7.633E-16, residm: 2.476E-16, diffor: null, }
|
|
etotal : -2.09122824E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84436871E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.12897660E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.12897660E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.12897660E-04, ]
|
|
pressure_GPa: -6.2637E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94249340
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 93.340E-18; max= 24.758E-17
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28444 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47430 0.60385 0.66313
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.73992 Average Vxc (eV)= -9.41243
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06901 12.90635 16.43161 18.04479
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47856047340042E-01
|
|
hartree : 3.93048525453910E-03
|
|
xc : -8.04089038645884E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54671570107538E-02
|
|
non_local_psp : 4.53654873671046E-01
|
|
internal : -2.09064043142587E+00
|
|
'-kT*entropy' : -5.87809682331317E-04
|
|
total_energy : -2.09122824110821E+00
|
|
total_energy_eV : -5.69052144076680E+01
|
|
band_energy : 3.47229111293590E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12897660E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.12897660E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.12897660E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2637E+00 GPa]
|
|
- sigma(1 1)= 6.26366435E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.26366435E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.26366435E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 5.00000000E+00, tsmear: 9.90000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS21_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0912223700729 -2.091E+00 8.202E-17 3.977E-13
|
|
ETOT 2 -2.0912223700729 1.554E-14 4.585E-20 2.413E-14
|
|
ETOT 3 -2.0912223700729 5.329E-15 2.870E-18 8.848E-18
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12913137E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.12913137E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.12913137E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 5.329E-15, res2: 8.848E-18, residm: 2.870E-18, diffor: null, }
|
|
etotal : -2.09122237E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84430179E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.12913137E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.12913137E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.12913137E-04, ]
|
|
pressure_GPa: -6.2641E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94249263
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.708E-19; max= 28.700E-19
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28443 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47430 0.60385 0.66313
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.73974 Average Vxc (eV)= -9.41243
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06901 12.90635 16.43162 18.04479
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47856302678733E-01
|
|
hartree : 3.93102380736841E-03
|
|
xc : -8.04089482692825E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54674961174924E-02
|
|
non_local_psp : 4.53652780919993E-01
|
|
internal : -2.09064183522561E+00
|
|
'-kT*entropy' : -5.80534847281675E-04
|
|
total_energy : -2.09122237007289E+00
|
|
total_energy_eV : -5.69050546486724E+01
|
|
band_energy : 3.47228104537922E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12913137E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.12913137E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.12913137E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2641E+00 GPa]
|
|
- sigma(1 1)= 6.26411969E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.26411969E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.26411969E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 5.00000000E+00, tsmear: 1.01000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS22_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0912341263560 -2.091E+00 3.903E-16 1.630E-12
|
|
ETOT 2 -2.0912341263560 -2.665E-15 1.884E-19 9.892E-14
|
|
ETOT 3 -2.0912341263560 -1.110E-14 1.169E-17 3.608E-17
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.110E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12881819E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.12881819E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.12881819E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -1.110E-14, res2: 3.608E-17, residm: 1.169E-17, diffor: null, }
|
|
etotal : -2.09123413E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.84443350E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.12881819E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.12881819E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.12881819E-04, ]
|
|
pressure_GPa: -6.2632E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94249419
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 44.294E-19; max= 11.695E-18
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28444 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47430 0.60385 0.66313
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.74010 Average Vxc (eV)= -9.41244
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06901 12.90634 16.43161 18.04478
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47855784929570E-01
|
|
hartree : 3.92993363922724E-03
|
|
xc : -8.04088583822587E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54668114411669E-02
|
|
non_local_psp : 4.53657015837603E-01
|
|
internal : -2.09063899403139E+00
|
|
'-kT*entropy' : -5.95132324586322E-04
|
|
total_energy : -2.09123412635598E+00
|
|
total_energy_eV : -5.69053745534043E+01
|
|
band_energy : 3.47230139804708E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.12881819E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.12881819E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.12881819E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2632E+00 GPa]
|
|
- sigma(1 1)= 6.26319831E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.26319831E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.26319831E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 6.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 23.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS23_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 31, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0911640761864 -2.091E+00 2.047E-13 8.541E-10
|
|
ETOT 2 -2.0911640761882 -1.879E-12 6.912E-18 5.176E-11
|
|
ETOT 3 -2.0911640761883 -9.992E-14 6.111E-15 1.910E-14
|
|
ETOT 4 -2.0911640761883 1.199E-14 2.633E-17 1.245E-16
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 1.199E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13597155E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13597155E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13597155E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 31, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 1.199E-14, res2: 1.245E-16, residm: 2.633E-17, diffor: null, }
|
|
etotal : -2.09116408E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.83352172E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.13597155E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.13597155E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.13597155E-04, ]
|
|
pressure_GPa: -6.2842E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94245868
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.244E-19; max= 26.334E-18
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS31_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28335 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47431 0.60386 0.66314
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.71040 Average Vxc (eV)= -9.41229
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06886 12.90654 16.43180 18.04499
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 31, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47867460320262E-01
|
|
hartree : 3.95490664809370E-03
|
|
xc : -8.04109177726846E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54823558862791E-02
|
|
non_local_psp : 4.53560392089564E-01
|
|
internal : -2.09070401883902E+00
|
|
'-kT*entropy' : -4.60057349310172E-04
|
|
total_energy : -2.09116407618833E+00
|
|
total_energy_eV : -5.69034683914029E+01
|
|
band_energy : 3.47183584067497E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13597155E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13597155E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13597155E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2842E+00 GPa]
|
|
- sigma(1 1)= 6.28424420E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.28424420E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.28424420E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 6.00000000E+00, tsmear: 9.90000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS31_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 32, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0911594879445 -2.091E+00 2.862E-16 1.213E-12
|
|
ETOT 2 -2.0911594879445 1.599E-14 1.406E-19 7.351E-14
|
|
ETOT 3 -2.0911594879445 1.021E-14 8.681E-18 2.703E-17
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.021E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13624117E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13624117E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13624117E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 32, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 1.021E-14, res2: 2.703E-17, residm: 8.681E-18, diffor: null, }
|
|
etotal : -2.09115949E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.83360496E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.13624117E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.13624117E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.13624117E-04, ]
|
|
pressure_GPa: -6.2850E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94245735
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.955E-19; max= 86.808E-19
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS32_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28336 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47431 0.60386 0.66314
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.71063 Average Vxc (eV)= -9.41229
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06885 12.90655 16.43180 18.04500
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 32, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47867902289391E-01
|
|
hartree : 3.95585215794183E-03
|
|
xc : -8.04109957589726E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54829382001359E-02
|
|
non_local_psp : 4.53556749297069E-01
|
|
internal : -2.09070647170156E+00
|
|
'-kT*entropy' : -4.53016242930048E-04
|
|
total_energy : -2.09115948794449E+00
|
|
total_energy_eV : -5.69033435389386E+01
|
|
band_energy : 3.47181830267641E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13624117E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13624117E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13624117E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2850E+00 GPa]
|
|
- sigma(1 1)= 6.28503746E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.28503746E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.28503746E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 33 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 33, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 6.00000000E+00, tsmear: 1.01000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS32_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 33, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0911686890939 -2.091E+00 1.168E-15 4.917E-12
|
|
ETOT 2 -2.0911686890939 7.550E-15 5.701E-19 2.979E-13
|
|
ETOT 3 -2.0911686890939 1.066E-14 3.518E-17 1.096E-16
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13569894E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13569894E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13569894E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 33, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 1.066E-14, res2: 1.096E-16, residm: 3.518E-17, diffor: null, }
|
|
etotal : -2.09116869E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.83343575E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.13569894E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.13569894E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.13569894E-04, ]
|
|
pressure_GPa: -6.2834E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94246004
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.524E-18; max= 35.180E-18
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS33_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28334 Average Vxc (hartree)= -0.34590
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07603 0.47431 0.60386 0.66314
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.71017 Average Vxc (eV)= -9.41230
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06887 12.90654 16.43179 18.04498
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 33, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47867013030172E-01
|
|
hartree : 3.95395103690327E-03
|
|
xc : -8.04108389545699E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54817659673549E-02
|
|
non_local_psp : 4.53564075859686E-01
|
|
internal : -2.09070153970795E+00
|
|
'-kT*entropy' : -4.67149385929903E-04
|
|
total_energy : -2.09116868909388E+00
|
|
total_energy_eV : -5.69035939149466E+01
|
|
band_energy : 3.47185357005973E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.13569894E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.13569894E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.13569894E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2834E+00 GPa]
|
|
- sigma(1 1)= 6.28344215E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.28344215E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.28344215E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 41 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 41, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 33.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS33_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 41, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0918050959859 -2.092E+00 1.177E-12 5.037E-09
|
|
ETOT 2 -2.0918050959970 -1.109E-11 4.087E-17 3.039E-10
|
|
ETOT 3 -2.0918050959977 -6.990E-13 3.585E-14 1.099E-13
|
|
ETOT 4 -2.0918050959977 -5.773E-15 1.526E-16 7.362E-16
|
|
|
|
At SCF step 4, etot is converged :
|
|
for the second time, diff in etot= 5.773E-15 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11857924E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.11857924E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.11857924E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 41, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: -5.773E-15, res2: 7.362E-16, residm: 1.526E-16, diffor: null, }
|
|
etotal : -2.09180510E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.82523473E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.11857924E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.11857924E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.11857924E-04, ]
|
|
pressure_GPa: -6.2331E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94254523
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 59.944E-19; max= 15.257E-17
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS41_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28252 Average Vxc (hartree)= -0.34591
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07604 0.47429 0.60384 0.66312
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.68785 Average Vxc (eV)= -9.41264
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06923 12.90605 16.43134 18.04448
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 41, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47839156369415E-01
|
|
hartree : 3.89454588837929E-03
|
|
xc : -8.04059415034665E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54442610249776E-02
|
|
non_local_psp : 4.53795291382744E-01
|
|
internal : -2.09054611642552E+00
|
|
'-kT*entropy' : -1.25897957222007E-03
|
|
total_energy : -2.09180509599774E+00
|
|
total_energy_eV : -5.69209114274987E+01
|
|
band_energy : 3.47296841171875E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11857924E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.11857924E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.11857924E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2331E+00 GPa]
|
|
- sigma(1 1)= 6.23307426E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.23307426E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.23307426E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 42 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 42, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 9.90000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS41_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 42, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0917925200456 -2.092E+00 3.869E-16 1.597E-12
|
|
ETOT 2 -2.0917925200456 8.438E-15 1.855E-19 9.639E-14
|
|
ETOT 3 -2.0917925200456 1.110E-14 1.137E-17 3.513E-17
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.110E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11888432E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.11888432E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.11888432E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 42, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 1.110E-14, res2: 3.513E-17, residm: 1.137E-17, diffor: null, }
|
|
etotal : -2.09179252E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.82545929E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.11888432E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.11888432E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.11888432E-04, ]
|
|
pressure_GPa: -6.2340E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94254371
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 43.080E-19; max= 11.367E-18
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS42_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28255 Average Vxc (hartree)= -0.34591
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07604 0.47429 0.60384 0.66312
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.68847 Average Vxc (eV)= -9.41263
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06922 12.90606 16.43135 18.04449
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 42, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47839651261767E-01
|
|
hartree : 3.89559420011738E-03
|
|
xc : -8.04060278888623E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54449391081957E-02
|
|
non_local_psp : 4.53791170873847E-01
|
|
internal : -2.09054887950107E+00
|
|
'-kT*entropy' : -1.24364054451631E-03
|
|
total_energy : -2.09179252004558E+00
|
|
total_energy_eV : -5.69205692184371E+01
|
|
band_energy : 3.47294853206846E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11888432E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.11888432E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.11888432E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2340E+00 GPa]
|
|
- sigma(1 1)= 6.23397185E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.23397185E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.23397185E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 43 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 43, }
|
|
dimensions: {natom: 1, nkpt: 10, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 47, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.01000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 42.
|
|
|
|
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)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.08740
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t45o_DS42_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 42.063 41.986
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 43, }
|
|
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0918176994723 -2.092E+00 1.470E-15 6.347E-12
|
|
ETOT 2 -2.0918176994724 -2.442E-14 7.372E-19 3.829E-13
|
|
ETOT 3 -2.0918176994723 1.643E-14 4.517E-17 1.395E-16
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.643E-14 < toldfe= 1.000E-12
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11827666E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.11827666E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.11827666E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 43, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 1.643E-14, res2: 1.395E-16, residm: 4.517E-17, diffor: null, }
|
|
etotal : -2.09181770E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.82500839E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.11827666E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.11827666E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.11827666E-04, ]
|
|
pressure_GPa: -6.2322E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.94254674
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.332E-18; max= 45.174E-18
|
|
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= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t45o_DS43_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28250 Average Vxc (hartree)= -0.34591
|
|
Eigenvalues (hartree) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-0.07604 0.47429 0.60384 0.66312
|
|
occupation numbers for kpt# 1
|
|
2.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.68724 Average Vxc (eV)= -9.41265
|
|
Eigenvalues ( eV ) for nkpt= 10 k points:
|
|
kpt# 1, nband= 4, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
|
|
-2.06924 12.90604 16.43133 18.04447
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 43, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47838665641909E-01
|
|
hartree : 3.89350627605823E-03
|
|
xc : -8.04058558360181E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 8.54435897445382E-02
|
|
non_local_psp : 4.53799377523952E-01
|
|
internal : -2.09054337523009E+00
|
|
'-kT*entropy' : -1.27432424224426E-03
|
|
total_energy : -2.09181769947234E+00
|
|
total_energy_eV : -5.69212543854839E+01
|
|
band_energy : 3.47298813652969E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.11827666E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.11827666E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.11827666E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.2322E+00 GPa]
|
|
- sigma(1 1)= 6.23218405E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.23218405E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.23218405E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
|
|
amu 2.69815390E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal11 -2.0912128768E+00
|
|
etotal12 -2.0912073113E+00
|
|
etotal13 -2.0912184608E+00
|
|
etotal21 -2.0912282411E+00
|
|
etotal22 -2.0912223701E+00
|
|
etotal23 -2.0912341264E+00
|
|
etotal31 -2.0911640762E+00
|
|
etotal32 -2.0911594879E+00
|
|
etotal33 -2.0911686891E+00
|
|
etotal41 -2.0918050960E+00
|
|
etotal42 -2.0917925200E+00
|
|
etotal43 -2.0918176995E+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
|
|
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
|
|
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart32 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart41 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart42 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart43 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk -1
|
|
intxc 1
|
|
jdtset 11 12 13 21 22 23 31 32 33 41
|
|
42 43
|
|
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-1.25000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
|
|
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
|
|
-1.25000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 3.75000000E-01 0.00000000E+00
|
|
-3.75000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 1.25000000E-01
|
|
-1.25000000E-01 0.00000000E+00 0.00000000E+00
|
|
-3.75000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
|
|
kptrlen 3.04000000E+01
|
|
P mkmem 10
|
|
natom 1
|
|
nband11 4
|
|
nband12 4
|
|
nband13 4
|
|
nband21 4
|
|
nband22 4
|
|
nband23 4
|
|
nband31 4
|
|
nband32 4
|
|
nband33 4
|
|
nband41 4
|
|
nband42 4
|
|
nband43 4
|
|
ndtset 12
|
|
ngfft 10 10 10
|
|
nkpt 10
|
|
nstep 8
|
|
nsym 24
|
|
ntypat 1
|
|
occ11 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.979852 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.040294 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000004 0.000000 0.000000
|
|
occ12 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.980949 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.038100 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000003 0.000000 0.000000
|
|
occ13 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.978737 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.042521 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000005 0.000000 0.000000
|
|
occ21 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.970895 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.058206 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000004 0.000000 0.000000
|
|
occ22 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.971737 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.056524 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000003 0.000000 0.000000
|
|
occ23 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.970033 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.059930 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000005 0.000000 0.000000
|
|
occ31 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 1.008935 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 -0.017871 0.000000 0.000000
|
|
2.000000 2.000000 -0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000002 0.000000 0.000000
|
|
occ32 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 1.010403 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 -0.020807 0.000000 0.000000
|
|
2.000000 2.000000 -0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000001 0.000000 0.000000
|
|
occ33 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 1.007450 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 -0.014902 0.000000 0.000000
|
|
2.000000 2.000001 -0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000003 0.000000 0.000000
|
|
occ41 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.914510 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.170981 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
occ42 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.916161 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.167678 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
occ43 2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 0.912871 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.174258 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
2.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 0.000000 0.000000
|
|
occopt11 4
|
|
occopt12 4
|
|
occopt13 4
|
|
occopt21 5
|
|
occopt22 5
|
|
occopt23 5
|
|
occopt31 6
|
|
occopt32 6
|
|
occopt33 6
|
|
occopt41 7
|
|
occopt42 7
|
|
occopt43 7
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 216
|
|
strten11 2.1306249762E-04 2.1306249762E-04 2.1306249762E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 2.1308266634E-04 2.1308266634E-04 2.1308266634E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 2.1304202345E-04 2.1304202345E-04 2.1304202345E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 2.1289765986E-04 2.1289765986E-04 2.1289765986E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 2.1291313659E-04 2.1291313659E-04 2.1291313659E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten23 2.1288181937E-04 2.1288181937E-04 2.1288181937E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten31 2.1359715495E-04 2.1359715495E-04 2.1359715495E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten32 2.1362411722E-04 2.1362411722E-04 2.1362411722E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten33 2.1356989358E-04 2.1356989358E-04 2.1356989358E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten41 2.1185792374E-04 2.1185792374E-04 2.1185792374E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten42 2.1188843208E-04 2.1188843208E-04 2.1188843208E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten43 2.1182766608E-04 2.1182766608E-04 2.1182766608E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
|
|
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
|
|
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
|
|
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
|
|
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
|
|
toldfe 1.00000000E-12 Hartree
|
|
tsmear11 1.00000000E-02 Hartree
|
|
tsmear12 9.90000000E-03 Hartree
|
|
tsmear13 1.01000000E-02 Hartree
|
|
tsmear21 1.00000000E-02 Hartree
|
|
tsmear22 9.90000000E-03 Hartree
|
|
tsmear23 1.01000000E-02 Hartree
|
|
tsmear31 1.00000000E-02 Hartree
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|
tsmear32 9.90000000E-03 Hartree
|
|
tsmear33 1.01000000E-02 Hartree
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|
tsmear41 1.00000000E-02 Hartree
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tsmear42 9.90000000E-03 Hartree
|
|
tsmear43 1.01000000E-02 Hartree
|
|
typat 1
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|
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
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|
0.09375 0.18750 0.03125 0.03125
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znucl 13.00000
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|
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|
================================================================================
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|
The spacegroup number, the magnetic point group, and/or the number of symmetries
|
|
have changed between the initial recognition based on the input file
|
|
and a postprocessing based on the final acell, rprim, and xred.
|
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More details in the log file.
|
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|
|
|
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- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
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|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] 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
|
|
-
|
|
- [2] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 67 WARNINGs and 17 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.0 wall= 2.1
|