mirror of https://github.com/abinit/abinit.git
5181 lines
229 KiB
Plaintext
5181 lines
229 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 19h17 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t150/t150.abi
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- output file -> t150.abo
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- root for input files -> t150i
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- root for output files -> t150o
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DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 7 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 8 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 9 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 10 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 12 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 13 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 14 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 15 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 16 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 17 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 3
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mpw = 24 nfft = 640 nkpt = 3
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================================================================================
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P This job should need less than 1.350 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 18 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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|
occopt = 3 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 3
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|
mpw = 24 nfft = 640 nkpt = 3
|
|
================================================================================
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|
P This job should need less than 1.350 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
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DATASET 19 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 19.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 3 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 3
|
|
mpw = 24 nfft = 640 nkpt = 3
|
|
================================================================================
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|
P This job should need less than 1.350 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 20 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 20.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 3 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 3
|
|
mpw = 24 nfft = 640 nkpt = 3
|
|
================================================================================
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|
P This job should need less than 1.350 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
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DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 21.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
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|
occopt = 3 xclevel = 1
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|
- mband = 1 mffmem = 1 mkmem = 3
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|
mpw = 24 nfft = 640 nkpt = 3
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|
================================================================================
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|
P This job should need less than 1.350 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
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DATASET 22 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 22.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 3 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 3
|
|
mpw = 24 nfft = 640 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.350 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 23 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 3 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 3
|
|
mpw = 24 nfft = 640 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.350 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
ecut 2.00000000E+00 Hartree
|
|
- fftalg 512
|
|
iatsph6 1 2
|
|
iatsph8 1 2
|
|
istwfk 2 0 3
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 4 0 0 0 1 0 0 0 1
|
|
kptrlen 5.00000000E+00
|
|
P mkmem 3
|
|
natom 2
|
|
natsph6 2
|
|
natsph8 2
|
|
nband 1
|
|
ndtset 23
|
|
ngfft 10 8 8
|
|
nkpt 3
|
|
nline 3
|
|
nstep 7
|
|
nsym 16
|
|
ntypat 1
|
|
occ 2.000000
|
|
2.000000
|
|
2.000000
|
|
occopt 3
|
|
prtden1 1
|
|
prtden2 0
|
|
prtden3 1
|
|
prtden4 0
|
|
prtden5 0
|
|
prtden6 0
|
|
prtden7 0
|
|
prtden8 0
|
|
prtden9 0
|
|
prtden10 0
|
|
prtden11 0
|
|
prtden12 0
|
|
prtden13 0
|
|
prtden14 0
|
|
prtden15 0
|
|
prtden16 0
|
|
prtden17 0
|
|
prtden18 0
|
|
prtden19 0
|
|
prtden20 0
|
|
prtden21 0
|
|
prtden22 0
|
|
prtden23 0
|
|
prtdos1 0
|
|
prtdos2 0
|
|
prtdos3 0
|
|
prtdos4 1
|
|
prtdos5 2
|
|
prtdos6 3
|
|
prtdos7 4
|
|
prtdos8 3
|
|
prtdos9 0
|
|
prtdos10 0
|
|
prtdos11 0
|
|
prtdos12 0
|
|
prtdos13 0
|
|
prtdos14 0
|
|
prtdos15 0
|
|
prtdos16 0
|
|
prtdos17 0
|
|
prtdos18 0
|
|
prtdos19 0
|
|
prtdos20 0
|
|
prtdos21 0
|
|
prtdos22 0
|
|
prtdos23 0
|
|
prtdosm1 0
|
|
prtdosm2 0
|
|
prtdosm3 0
|
|
prtdosm4 0
|
|
prtdosm5 0
|
|
prtdosm6 0
|
|
prtdosm7 0
|
|
prtdosm8 1
|
|
prtdosm9 0
|
|
prtdosm10 0
|
|
prtdosm11 0
|
|
prtdosm12 0
|
|
prtdosm13 0
|
|
prtdosm14 0
|
|
prtdosm15 0
|
|
prtdosm16 0
|
|
prtdosm17 0
|
|
prtdosm18 0
|
|
prtdosm19 0
|
|
prtdosm20 0
|
|
prtdosm21 0
|
|
prtdosm22 0
|
|
prtdosm23 0
|
|
prtebands1 1
|
|
prtebands2 0
|
|
prtebands3 0
|
|
prtebands4 0
|
|
prtebands5 0
|
|
prtebands6 0
|
|
prtebands7 0
|
|
prtebands8 0
|
|
prtebands9 1
|
|
prtebands10 2
|
|
prtebands11 0
|
|
prtebands12 0
|
|
prtebands13 0
|
|
prtebands14 0
|
|
prtebands15 0
|
|
prtebands16 0
|
|
prtebands17 0
|
|
prtebands18 0
|
|
prtebands19 0
|
|
prtebands20 0
|
|
prtebands21 0
|
|
prtebands22 0
|
|
prtebands23 0
|
|
prteig1 1
|
|
prteig2 0
|
|
prteig3 0
|
|
prteig4 0
|
|
prteig5 0
|
|
prteig6 0
|
|
prteig7 0
|
|
prteig8 0
|
|
prteig9 0
|
|
prteig10 0
|
|
prteig11 1
|
|
prteig12 0
|
|
prteig13 0
|
|
prteig14 0
|
|
prteig15 0
|
|
prteig16 0
|
|
prteig17 0
|
|
prteig18 0
|
|
prteig19 0
|
|
prteig20 0
|
|
prteig21 0
|
|
prteig22 1
|
|
prteig23 0
|
|
prtelf1 0
|
|
prtelf2 0
|
|
prtelf3 0
|
|
prtelf4 0
|
|
prtelf5 0
|
|
prtelf6 0
|
|
prtelf7 0
|
|
prtelf8 0
|
|
prtelf9 0
|
|
prtelf10 0
|
|
prtelf11 0
|
|
prtelf12 1
|
|
prtelf13 0
|
|
prtelf14 0
|
|
prtelf15 0
|
|
prtelf16 0
|
|
prtelf17 0
|
|
prtelf18 0
|
|
prtelf19 0
|
|
prtelf20 0
|
|
prtelf21 0
|
|
prtelf22 0
|
|
prtelf23 0
|
|
prtgden1 0
|
|
prtgden2 0
|
|
prtgden3 0
|
|
prtgden4 0
|
|
prtgden5 0
|
|
prtgden6 0
|
|
prtgden7 0
|
|
prtgden8 0
|
|
prtgden9 0
|
|
prtgden10 0
|
|
prtgden11 0
|
|
prtgden12 0
|
|
prtgden13 1
|
|
prtgden14 0
|
|
prtgden15 0
|
|
prtgden16 0
|
|
prtgden17 0
|
|
prtgden18 0
|
|
prtgden19 0
|
|
prtgden20 0
|
|
prtgden21 0
|
|
prtgden22 0
|
|
prtgden23 0
|
|
prtgeo1 0
|
|
prtgeo2 0
|
|
prtgeo3 0
|
|
prtgeo4 0
|
|
prtgeo5 0
|
|
prtgeo6 0
|
|
prtgeo7 0
|
|
prtgeo8 0
|
|
prtgeo9 0
|
|
prtgeo10 0
|
|
prtgeo11 0
|
|
prtgeo12 0
|
|
prtgeo13 0
|
|
prtgeo14 1
|
|
prtgeo15 0
|
|
prtgeo16 0
|
|
prtgeo17 0
|
|
prtgeo18 0
|
|
prtgeo19 0
|
|
prtgeo20 0
|
|
prtgeo21 0
|
|
prtgeo22 0
|
|
prtgeo23 0
|
|
prtgsr1 1
|
|
prtgsr2 0
|
|
prtgsr3 0
|
|
prtgsr4 0
|
|
prtgsr5 0
|
|
prtgsr6 0
|
|
prtgsr7 0
|
|
prtgsr8 0
|
|
prtgsr9 0
|
|
prtgsr10 0
|
|
prtgsr11 0
|
|
prtgsr12 0
|
|
prtgsr13 0
|
|
prtgsr14 0
|
|
prtgsr15 1
|
|
prtgsr16 0
|
|
prtgsr17 0
|
|
prtgsr18 0
|
|
prtgsr19 0
|
|
prtgsr20 0
|
|
prtgsr21 0
|
|
prtgsr22 0
|
|
prtgsr23 0
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 0
|
|
prtpot5 0
|
|
prtpot6 0
|
|
prtpot7 0
|
|
prtpot8 0
|
|
prtpot9 0
|
|
prtpot10 0
|
|
prtpot11 0
|
|
prtpot12 0
|
|
prtpot13 0
|
|
prtpot14 0
|
|
prtpot15 0
|
|
prtpot16 1
|
|
prtpot17 0
|
|
prtpot18 0
|
|
prtpot19 0
|
|
prtpot20 0
|
|
prtpot21 0
|
|
prtpot22 0
|
|
prtpot23 0
|
|
prtvclmb1 0
|
|
prtvclmb2 0
|
|
prtvclmb3 0
|
|
prtvclmb4 0
|
|
prtvclmb5 0
|
|
prtvclmb6 0
|
|
prtvclmb7 0
|
|
prtvclmb8 0
|
|
prtvclmb9 0
|
|
prtvclmb10 0
|
|
prtvclmb11 0
|
|
prtvclmb12 0
|
|
prtvclmb13 0
|
|
prtvclmb14 0
|
|
prtvclmb15 0
|
|
prtvclmb16 0
|
|
prtvclmb17 1
|
|
prtvclmb18 2
|
|
prtvclmb19 0
|
|
prtvclmb20 0
|
|
prtvclmb21 0
|
|
prtvclmb22 0
|
|
prtvclmb23 0
|
|
prtvha1 0
|
|
prtvha2 0
|
|
prtvha3 0
|
|
prtvha4 0
|
|
prtvha5 0
|
|
prtvha6 0
|
|
prtvha7 0
|
|
prtvha8 0
|
|
prtvha9 0
|
|
prtvha10 0
|
|
prtvha11 0
|
|
prtvha12 0
|
|
prtvha13 0
|
|
prtvha14 0
|
|
prtvha15 0
|
|
prtvha16 0
|
|
prtvha17 1
|
|
prtvha18 1
|
|
prtvha19 1
|
|
prtvha20 0
|
|
prtvha21 0
|
|
prtvha22 0
|
|
prtvha23 0
|
|
prtvhxc1 0
|
|
prtvhxc2 0
|
|
prtvhxc3 0
|
|
prtvhxc4 0
|
|
prtvhxc5 0
|
|
prtvhxc6 0
|
|
prtvhxc7 0
|
|
prtvhxc8 0
|
|
prtvhxc9 0
|
|
prtvhxc10 0
|
|
prtvhxc11 0
|
|
prtvhxc12 0
|
|
prtvhxc13 0
|
|
prtvhxc14 0
|
|
prtvhxc15 0
|
|
prtvhxc16 0
|
|
prtvhxc17 0
|
|
prtvhxc18 0
|
|
prtvhxc19 0
|
|
prtvhxc20 1
|
|
prtvhxc21 0
|
|
prtvhxc22 0
|
|
prtvhxc23 0
|
|
prtvxc1 0
|
|
prtvxc2 0
|
|
prtvxc3 0
|
|
prtvxc4 0
|
|
prtvxc5 0
|
|
prtvxc6 0
|
|
prtvxc7 0
|
|
prtvxc8 0
|
|
prtvxc9 0
|
|
prtvxc10 0
|
|
prtvxc11 0
|
|
prtvxc12 0
|
|
prtvxc13 0
|
|
prtvxc14 0
|
|
prtvxc15 0
|
|
prtvxc16 0
|
|
prtvxc17 0
|
|
prtvxc18 0
|
|
prtvxc19 0
|
|
prtvxc20 0
|
|
prtvxc21 1
|
|
prtvxc22 0
|
|
prtvxc23 0
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
prtwf4 0
|
|
prtwf5 0
|
|
prtwf6 0
|
|
prtwf7 0
|
|
prtwf8 0
|
|
prtwf9 0
|
|
prtwf10 0
|
|
prtwf11 0
|
|
prtwf12 0
|
|
prtwf13 0
|
|
prtwf14 0
|
|
prtwf15 0
|
|
prtwf16 0
|
|
prtwf17 0
|
|
prtwf18 0
|
|
prtwf19 0
|
|
prtwf20 0
|
|
prtwf21 0
|
|
prtwf22 1
|
|
prtwf23 0
|
|
spgroup 123
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
tolvrs 1.00000000E-06
|
|
typat 1 1
|
|
wtk 0.25000 0.50000 0.25000
|
|
xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred -1.0393493731E-01 0.0000000000E+00 0.0000000000E+00
|
|
1.0393493731E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
|
|
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
|
|
- 1.00000 1.00000 940714 znucl, zion, pspdat
|
|
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
Note: local psp for atom with Z= 1.0
|
|
pspatm : epsatm= 0.04198703
|
|
--- l ekb(1:nproj) -->
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.67948119E-01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t150o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t150o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
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 : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Compute ELF
|
|
--------------------------------------------------------------------------------
|
|
|
|
Compute kinetic energy density
|
|
|
|
Compute gradient of the electron density
|
|
Electron Localization Function (ELF) [min:0;max:1]
|
|
) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000
|
|
) Minimum= 2.6671E-04 at reduced coord. 0.5000 0.0000 0.0000
|
|
Integrated= 1.1121E+02
|
|
|
|
--------------------------------------------------------------------------------
|
|
End of ELF section
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
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 : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Compute gradient of the electron density
|
|
--------------------------------------------------------------------------------
|
|
|
|
Result for gradient of the electron density for each direction (1,2,3):
|
|
|
|
1rst direction:
|
|
--------------------------------------------------------------------------------
|
|
Gradient of the electronic density [el/Bohr^4]
|
|
) Maximum= 6.2264E-02 at reduced coord. 0.8000 0.0000 0.0000
|
|
) Minimum= -6.2264E-02 at reduced coord. 0.2000 0.0000 0.0000
|
|
Integrated= 0.0000E+00
|
|
--------------------------------------------------------------------------------
|
|
|
|
2nd direction:
|
|
--------------------------------------------------------------------------------
|
|
Gradient of the electronic density [el/Bohr^4]
|
|
) Maximum= 6.8449E-02 at reduced coord. 0.0000 0.7500 0.0000
|
|
) Minimum= -6.8449E-02 at reduced coord. 0.0000 0.2500 0.0000
|
|
Integrated= 0.0000E+00
|
|
--------------------------------------------------------------------------------
|
|
|
|
3rd direction:
|
|
--------------------------------------------------------------------------------
|
|
Gradient of the electronic density [el/Bohr^4]
|
|
) Maximum= 6.8449E-02 at reduced coord. 0.0000 0.0000 0.7500
|
|
) Minimum= -6.8449E-02 at reduced coord. 0.0000 0.0000 0.2500
|
|
Integrated= 0.0000E+00
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
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 : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
bonds_lgth_angles : about to open file t150o_DS14_GEO
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 17 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 17, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 18 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 18, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
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 : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
prteigrs : about to open file t150o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
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 : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, }
|
|
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
|
|
Unit cell volume ucvol= 1.7500000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 8 8
|
|
ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 2.517756 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01
|
|
ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02
|
|
ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03
|
|
ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04
|
|
ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06
|
|
ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08
|
|
|
|
At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.0000000, ]
|
|
lattice_lengths: [ 7.00000, 5.00000, 5.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.7500000E+02
|
|
convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, }
|
|
etotal : -1.11928683E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -7.66040212E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ]
|
|
pressure_GPa: -3.3520E+01
|
|
xred :
|
|
- [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
- [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.27930440
|
|
2 2.00000 1.27930440
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
-0.103934937309 0.000000000000 0.000000000000
|
|
0.103934937309 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree)
|
|
1 1.259058452717 0.000000000000 0.000000000000
|
|
2 -1.259058452717 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 -0.38500000000000 0.00000000000000 0.00000000000000
|
|
2 0.38500000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
2 0.17986549324531 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
2 9.24905475976078 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 5.000000000000 5.000000000000 bohr
|
|
= 3.704240460130 2.645886042950 2.645886042950 angstroms
|
|
Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.39681
|
|
occupation numbers for kpt# 1
|
|
2.00000
|
|
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 : 5.35124870906910E-01
|
|
hartree : 2.40710893008438E-01
|
|
xc : -5.47063598777213E-01
|
|
Ewald energy : -2.83289301194379E-01
|
|
psp_core : 9.59703539458021E-04
|
|
local_psp : -1.06572939908127E+00
|
|
non_local_psp : 0.00000000000000E+00
|
|
internal : -1.11928683159805E+00
|
|
'-kT*entropy' : -2.97830492836179E-15
|
|
total_energy : -1.11928683159805E+00
|
|
total_energy_eV : -3.04573436240578E+01
|
|
band_energy : -7.62447321375306E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa]
|
|
- sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
ecut 2.00000000E+00 Hartree
|
|
etotal1 -1.1192868316E+00
|
|
etotal2 -1.1192868316E+00
|
|
etotal3 -1.1192868316E+00
|
|
etotal4 -1.1192868316E+00
|
|
etotal5 -1.1192868316E+00
|
|
etotal6 -1.1192868316E+00
|
|
etotal7 -1.1192868316E+00
|
|
etotal8 -1.1192868316E+00
|
|
etotal9 -1.1192868316E+00
|
|
etotal10 -1.1192868316E+00
|
|
etotal11 -1.1192868316E+00
|
|
etotal12 -1.1192868316E+00
|
|
etotal13 -1.1192868316E+00
|
|
etotal14 -1.1192868316E+00
|
|
etotal15 -1.1192868316E+00
|
|
etotal16 -1.1192868316E+00
|
|
etotal17 -1.1192868316E+00
|
|
etotal18 -1.1192868316E+00
|
|
etotal19 -1.1192868316E+00
|
|
etotal20 -1.1192868316E+00
|
|
etotal21 -1.1192868316E+00
|
|
etotal22 -1.1192868316E+00
|
|
etotal23 -1.1192868316E+00
|
|
fcart1 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart11 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart13 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart14 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart15 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart16 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart17 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart18 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart19 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart20 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart22 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart23 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
iatsph6 1 2
|
|
iatsph8 1 2
|
|
istwfk 2 0 3
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 4 0 0 0 1 0 0 0 1
|
|
kptrlen 5.00000000E+00
|
|
P mkmem 3
|
|
natom 2
|
|
natsph6 2
|
|
natsph8 2
|
|
nband 1
|
|
ndtset 23
|
|
ngfft 10 8 8
|
|
nkpt 3
|
|
nline 3
|
|
nstep 7
|
|
nsym 16
|
|
ntypat 1
|
|
occ 2.000000
|
|
2.000000
|
|
2.000000
|
|
occopt 3
|
|
prtden1 1
|
|
prtden2 0
|
|
prtden3 1
|
|
prtden4 0
|
|
prtden5 0
|
|
prtden6 0
|
|
prtden7 0
|
|
prtden8 0
|
|
prtden9 0
|
|
prtden10 0
|
|
prtden11 0
|
|
prtden12 0
|
|
prtden13 0
|
|
prtden14 0
|
|
prtden15 0
|
|
prtden16 0
|
|
prtden17 0
|
|
prtden18 0
|
|
prtden19 0
|
|
prtden20 0
|
|
prtden21 0
|
|
prtden22 0
|
|
prtden23 0
|
|
prtdos1 0
|
|
prtdos2 0
|
|
prtdos3 0
|
|
prtdos4 1
|
|
prtdos5 2
|
|
prtdos6 3
|
|
prtdos7 4
|
|
prtdos8 3
|
|
prtdos9 0
|
|
prtdos10 0
|
|
prtdos11 0
|
|
prtdos12 0
|
|
prtdos13 0
|
|
prtdos14 0
|
|
prtdos15 0
|
|
prtdos16 0
|
|
prtdos17 0
|
|
prtdos18 0
|
|
prtdos19 0
|
|
prtdos20 0
|
|
prtdos21 0
|
|
prtdos22 0
|
|
prtdos23 0
|
|
prtdosm1 0
|
|
prtdosm2 0
|
|
prtdosm3 0
|
|
prtdosm4 0
|
|
prtdosm5 0
|
|
prtdosm6 0
|
|
prtdosm7 0
|
|
prtdosm8 1
|
|
prtdosm9 0
|
|
prtdosm10 0
|
|
prtdosm11 0
|
|
prtdosm12 0
|
|
prtdosm13 0
|
|
prtdosm14 0
|
|
prtdosm15 0
|
|
prtdosm16 0
|
|
prtdosm17 0
|
|
prtdosm18 0
|
|
prtdosm19 0
|
|
prtdosm20 0
|
|
prtdosm21 0
|
|
prtdosm22 0
|
|
prtdosm23 0
|
|
prtebands1 1
|
|
prtebands2 0
|
|
prtebands3 0
|
|
prtebands4 0
|
|
prtebands5 0
|
|
prtebands6 0
|
|
prtebands7 0
|
|
prtebands8 0
|
|
prtebands9 1
|
|
prtebands10 2
|
|
prtebands11 0
|
|
prtebands12 0
|
|
prtebands13 0
|
|
prtebands14 0
|
|
prtebands15 0
|
|
prtebands16 0
|
|
prtebands17 0
|
|
prtebands18 0
|
|
prtebands19 0
|
|
prtebands20 0
|
|
prtebands21 0
|
|
prtebands22 0
|
|
prtebands23 0
|
|
prteig1 1
|
|
prteig2 0
|
|
prteig3 0
|
|
prteig4 0
|
|
prteig5 0
|
|
prteig6 0
|
|
prteig7 0
|
|
prteig8 0
|
|
prteig9 0
|
|
prteig10 0
|
|
prteig11 1
|
|
prteig12 0
|
|
prteig13 0
|
|
prteig14 0
|
|
prteig15 0
|
|
prteig16 0
|
|
prteig17 0
|
|
prteig18 0
|
|
prteig19 0
|
|
prteig20 0
|
|
prteig21 0
|
|
prteig22 1
|
|
prteig23 0
|
|
prtelf1 0
|
|
prtelf2 0
|
|
prtelf3 0
|
|
prtelf4 0
|
|
prtelf5 0
|
|
prtelf6 0
|
|
prtelf7 0
|
|
prtelf8 0
|
|
prtelf9 0
|
|
prtelf10 0
|
|
prtelf11 0
|
|
prtelf12 1
|
|
prtelf13 0
|
|
prtelf14 0
|
|
prtelf15 0
|
|
prtelf16 0
|
|
prtelf17 0
|
|
prtelf18 0
|
|
prtelf19 0
|
|
prtelf20 0
|
|
prtelf21 0
|
|
prtelf22 0
|
|
prtelf23 0
|
|
prtgden1 0
|
|
prtgden2 0
|
|
prtgden3 0
|
|
prtgden4 0
|
|
prtgden5 0
|
|
prtgden6 0
|
|
prtgden7 0
|
|
prtgden8 0
|
|
prtgden9 0
|
|
prtgden10 0
|
|
prtgden11 0
|
|
prtgden12 0
|
|
prtgden13 1
|
|
prtgden14 0
|
|
prtgden15 0
|
|
prtgden16 0
|
|
prtgden17 0
|
|
prtgden18 0
|
|
prtgden19 0
|
|
prtgden20 0
|
|
prtgden21 0
|
|
prtgden22 0
|
|
prtgden23 0
|
|
prtgeo1 0
|
|
prtgeo2 0
|
|
prtgeo3 0
|
|
prtgeo4 0
|
|
prtgeo5 0
|
|
prtgeo6 0
|
|
prtgeo7 0
|
|
prtgeo8 0
|
|
prtgeo9 0
|
|
prtgeo10 0
|
|
prtgeo11 0
|
|
prtgeo12 0
|
|
prtgeo13 0
|
|
prtgeo14 1
|
|
prtgeo15 0
|
|
prtgeo16 0
|
|
prtgeo17 0
|
|
prtgeo18 0
|
|
prtgeo19 0
|
|
prtgeo20 0
|
|
prtgeo21 0
|
|
prtgeo22 0
|
|
prtgeo23 0
|
|
prtgsr1 1
|
|
prtgsr2 0
|
|
prtgsr3 0
|
|
prtgsr4 0
|
|
prtgsr5 0
|
|
prtgsr6 0
|
|
prtgsr7 0
|
|
prtgsr8 0
|
|
prtgsr9 0
|
|
prtgsr10 0
|
|
prtgsr11 0
|
|
prtgsr12 0
|
|
prtgsr13 0
|
|
prtgsr14 0
|
|
prtgsr15 1
|
|
prtgsr16 0
|
|
prtgsr17 0
|
|
prtgsr18 0
|
|
prtgsr19 0
|
|
prtgsr20 0
|
|
prtgsr21 0
|
|
prtgsr22 0
|
|
prtgsr23 0
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 0
|
|
prtpot5 0
|
|
prtpot6 0
|
|
prtpot7 0
|
|
prtpot8 0
|
|
prtpot9 0
|
|
prtpot10 0
|
|
prtpot11 0
|
|
prtpot12 0
|
|
prtpot13 0
|
|
prtpot14 0
|
|
prtpot15 0
|
|
prtpot16 1
|
|
prtpot17 0
|
|
prtpot18 0
|
|
prtpot19 0
|
|
prtpot20 0
|
|
prtpot21 0
|
|
prtpot22 0
|
|
prtpot23 0
|
|
prtvclmb1 0
|
|
prtvclmb2 0
|
|
prtvclmb3 0
|
|
prtvclmb4 0
|
|
prtvclmb5 0
|
|
prtvclmb6 0
|
|
prtvclmb7 0
|
|
prtvclmb8 0
|
|
prtvclmb9 0
|
|
prtvclmb10 0
|
|
prtvclmb11 0
|
|
prtvclmb12 0
|
|
prtvclmb13 0
|
|
prtvclmb14 0
|
|
prtvclmb15 0
|
|
prtvclmb16 0
|
|
prtvclmb17 1
|
|
prtvclmb18 2
|
|
prtvclmb19 0
|
|
prtvclmb20 0
|
|
prtvclmb21 0
|
|
prtvclmb22 0
|
|
prtvclmb23 0
|
|
prtvha1 0
|
|
prtvha2 0
|
|
prtvha3 0
|
|
prtvha4 0
|
|
prtvha5 0
|
|
prtvha6 0
|
|
prtvha7 0
|
|
prtvha8 0
|
|
prtvha9 0
|
|
prtvha10 0
|
|
prtvha11 0
|
|
prtvha12 0
|
|
prtvha13 0
|
|
prtvha14 0
|
|
prtvha15 0
|
|
prtvha16 0
|
|
prtvha17 1
|
|
prtvha18 1
|
|
prtvha19 1
|
|
prtvha20 0
|
|
prtvha21 0
|
|
prtvha22 0
|
|
prtvha23 0
|
|
prtvhxc1 0
|
|
prtvhxc2 0
|
|
prtvhxc3 0
|
|
prtvhxc4 0
|
|
prtvhxc5 0
|
|
prtvhxc6 0
|
|
prtvhxc7 0
|
|
prtvhxc8 0
|
|
prtvhxc9 0
|
|
prtvhxc10 0
|
|
prtvhxc11 0
|
|
prtvhxc12 0
|
|
prtvhxc13 0
|
|
prtvhxc14 0
|
|
prtvhxc15 0
|
|
prtvhxc16 0
|
|
prtvhxc17 0
|
|
prtvhxc18 0
|
|
prtvhxc19 0
|
|
prtvhxc20 1
|
|
prtvhxc21 0
|
|
prtvhxc22 0
|
|
prtvhxc23 0
|
|
prtvxc1 0
|
|
prtvxc2 0
|
|
prtvxc3 0
|
|
prtvxc4 0
|
|
prtvxc5 0
|
|
prtvxc6 0
|
|
prtvxc7 0
|
|
prtvxc8 0
|
|
prtvxc9 0
|
|
prtvxc10 0
|
|
prtvxc11 0
|
|
prtvxc12 0
|
|
prtvxc13 0
|
|
prtvxc14 0
|
|
prtvxc15 0
|
|
prtvxc16 0
|
|
prtvxc17 0
|
|
prtvxc18 0
|
|
prtvxc19 0
|
|
prtvxc20 0
|
|
prtvxc21 1
|
|
prtvxc22 0
|
|
prtvxc23 0
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
prtwf4 0
|
|
prtwf5 0
|
|
prtwf6 0
|
|
prtwf7 0
|
|
prtwf8 0
|
|
prtwf9 0
|
|
prtwf10 0
|
|
prtwf11 0
|
|
prtwf12 0
|
|
prtwf13 0
|
|
prtwf14 0
|
|
prtwf15 0
|
|
prtwf16 0
|
|
prtwf17 0
|
|
prtwf18 0
|
|
prtwf19 0
|
|
prtwf20 0
|
|
prtwf21 0
|
|
prtwf22 1
|
|
prtwf23 0
|
|
spgroup 123
|
|
strten1 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten14 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten15 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten16 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten20 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten23 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
tolvrs 1.00000000E-06
|
|
typat 1 1
|
|
wtk 0.25000 0.50000 0.25000
|
|
xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
3.8500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
|
|
7.2754456116E-01 0.0000000000E+00 0.0000000000E+00
|
|
xred -1.0393493731E-01 0.0000000000E+00 0.0000000000E+00
|
|
1.0393493731E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] 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] 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
|
|
-
|
|
- [3] 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:
|
|
-
|
|
- [4] 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= 3.7 wall= 3.7
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 161 WARNINGs and 120 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 3.7 wall= 3.7
|