mirror of https://github.com/abinit/abinit.git
5531 lines
293 KiB
Plaintext
5531 lines
293 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t52/t52.abi
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- output file -> t52.abo
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- root for input files -> t52i
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- root for output files -> t52o
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DATASET 1 : space group P-1 (# 2); Bravais aP (primitive triclinic)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 2700 nkpt = 1
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================================================================================
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P This job should need less than 1.372 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 : 0.023 Mbytes.
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================================================================================
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DATASET 2 : space group P2/m (# 10); Bravais mP (primitive monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 63 nfft = 2700 nkpt = 1
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================================================================================
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P This job should need less than 1.371 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 : 0.023 Mbytes.
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================================================================================
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DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 2880 nkpt = 1
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================================================================================
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P This job should need less than 1.427 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 : 0.024 Mbytes.
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================================================================================
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DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 2880 nkpt = 1
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================================================================================
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P This job should need less than 1.427 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 : 0.024 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 62 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.256 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 : 0.020 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 62 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.256 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 : 0.020 Mbytes.
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================================================================================
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DATASET 7 : space group R-3 m (#166); Bravais hR (rhombohedral)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.079 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 : 0.015 Mbytes.
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================================================================================
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DATASET 8 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 49 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.254 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 : 0.020 Mbytes.
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================================================================================
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DATASET 9 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.080 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 : 0.015 Mbytes.
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================================================================================
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DATASET 10 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.080 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 : 0.015 Mbytes.
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================================================================================
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DATASET 11 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 52 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.254 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 : 0.020 Mbytes.
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================================================================================
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DATASET 12 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 64 nfft = 3600 nkpt = 1
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================================================================================
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P This job should need less than 1.639 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 : 0.029 Mbytes.
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================================================================================
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DATASET 13 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 30 nfft = 3200 nkpt = 1
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================================================================================
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P This job should need less than 1.528 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.026 Mbytes.
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================================================================================
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DATASET 14 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 30 nfft = 6750 nkpt = 1
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================================================================================
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P This job should need less than 2.597 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
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================================================================================
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DATASET 15 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 52 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.253 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 : 0.020 Mbytes.
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================================================================================
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DATASET 16 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 22 nfft = 1500 nkpt = 1
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================================================================================
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P This job should need less than 1.014 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.013 Mbytes.
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================================================================================
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DATASET 17 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 22 nfft = 960 nkpt = 1
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================================================================================
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P This job should need less than 0.865 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.009 Mbytes.
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================================================================================
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DATASET 18 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 22 nfft = 2000 nkpt = 1
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================================================================================
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P This job should need less than 1.158 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.017 Mbytes.
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================================================================================
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DATASET 19 : space group Im m m (# 71); Bravais oI (body-center ortho.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 9 nfft = 1000 nkpt = 1
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================================================================================
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P This job should need less than 0.873 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 20 : space group Fm m m (# 69); Bravais oF (face-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 20.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 8 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 7 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 0.737 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 21 : space group I4/m m m (#139); Bravais tI (body-center 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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 8 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 8 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 0.738 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 22 : space group Im -3 m (#229); Bravais cI (body-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 28 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.078 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 23 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 23.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 1000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.874 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 28 nfft = 1728 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.077 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 16 nfft = 1728 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.076 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 1 mffmem = 1 mkmem = 1
|
|
mpw = 44 nfft = 1728 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.080 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 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 --------
|
|
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell5 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell8 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell14 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell15 9.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell19 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell24 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell25 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell26 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 2.43050000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
- fftalg 512
|
|
intxc 1
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 26
|
|
ngfft1 12 15 15
|
|
ngfft2 12 15 15
|
|
ngfft3 12 15 16
|
|
ngfft4 12 15 16
|
|
ngfft5 12 12 16
|
|
ngfft6 12 12 16
|
|
ngfft7 12 12 12
|
|
ngfft8 12 12 16
|
|
ngfft9 12 12 12
|
|
ngfft10 12 12 12
|
|
ngfft11 12 12 16
|
|
ngfft12 15 15 16
|
|
ngfft13 10 20 16
|
|
ngfft14 15 15 30
|
|
ngfft15 16 12 12
|
|
ngfft16 10 10 15
|
|
ngfft17 8 8 15
|
|
ngfft18 10 10 20
|
|
ngfft19 10 10 10
|
|
ngfft20 8 8 8
|
|
ngfft21 8 8 8
|
|
ngfft22 12 12 12
|
|
ngfft23 10 10 10
|
|
ngfft24 12 12 12
|
|
ngfft25 12 12 12
|
|
ngfft26 12 12 12
|
|
nkpt 1
|
|
nstep 1
|
|
nsym1 2
|
|
nsym2 4
|
|
nsym3 8
|
|
nsym4 8
|
|
nsym5 16
|
|
nsym6 16
|
|
nsym7 12
|
|
nsym8 24
|
|
nsym9 48
|
|
nsym10 48
|
|
nsym11 4
|
|
nsym12 4
|
|
nsym13 4
|
|
nsym14 4
|
|
nsym15 4
|
|
nsym16 8
|
|
nsym17 8
|
|
nsym18 8
|
|
nsym19 8
|
|
nsym20 8
|
|
nsym21 16
|
|
nsym22 48
|
|
nsym23 48
|
|
nsym24 12
|
|
nsym25 12
|
|
nsym26 12
|
|
ntypat 1
|
|
occ 2.000000
|
|
optforces 1
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
6.1232339957E-17 8.7488663526E-02 9.9616551524E-01
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
8.7155742748E-02 5.5895589888E-17 9.9619469809E-01
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim7 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
rprim10 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
1.7364817767E-01 1.8950373248E-01 9.6640294172E-01
|
|
rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
|
|
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 9.8480775301E-01 0.0000000000E+00
|
|
1.7364817767E-01 -1.1911911944E-01 9.7757707920E-01
|
|
rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
-8.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 -3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 -4.0000000000E+00
|
|
rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 -4.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 4.0000000000E+00
|
|
rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim24 9.4587530655E-01 0.0000000000E+00 3.2453028279E-01
|
|
-4.7293765328E-01 8.1915204429E-01 3.2453028279E-01
|
|
-4.7293765328E-01 -8.1915204429E-01 3.2453028279E-01
|
|
rprim25 9.8977154360E-01 0.0000000000E+00 1.4266145757E-01
|
|
-4.9488577180E-01 8.5716730070E-01 1.4266145757E-01
|
|
-4.9488577180E-01 -8.5716730070E-01 1.4266145757E-01
|
|
rprim26 8.5133453775E-01 0.0000000000E+00 5.2462320272E-01
|
|
-4.2566726887E-01 7.3727733681E-01 5.2462320272E-01
|
|
-4.2566726887E-01 -7.3727733681E-01 5.2462320272E-01
|
|
spgroup1 2
|
|
spgroup2 10
|
|
spgroup3 47
|
|
spgroup4 47
|
|
spgroup5 123
|
|
spgroup6 123
|
|
spgroup7 166
|
|
spgroup8 191
|
|
spgroup9 221
|
|
spgroup10 221
|
|
spgroup11 12
|
|
spgroup12 12
|
|
spgroup13 12
|
|
spgroup14 12
|
|
spgroup15 12
|
|
spgroup16 65
|
|
spgroup17 65
|
|
spgroup18 65
|
|
spgroup19 71
|
|
spgroup20 69
|
|
spgroup21 139
|
|
spgroup22 229
|
|
spgroup23 225
|
|
spgroup24 166
|
|
spgroup25 166
|
|
spgroup26 166
|
|
symafm1 1 1
|
|
symafm2 1 1 1 1
|
|
symafm3 1 1 1 1 1 1 1 1
|
|
symafm4 1 1 1 1 1 1 1 1
|
|
symafm5 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm6 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm7 1 1 1 1 1 1 1 1 1 1
|
|
1 1
|
|
symafm8 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1
|
|
symafm9 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm10 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm11 1 1 1 1
|
|
symafm12 1 1 1 1
|
|
symafm13 1 1 1 1
|
|
symafm14 1 1 1 1
|
|
symafm15 1 1 1 1
|
|
symafm16 1 1 1 1 1 1 1 1
|
|
symafm17 1 1 1 1 1 1 1 1
|
|
symafm18 1 1 1 1 1 1 1 1
|
|
symafm19 1 1 1 1 1 1 1 1
|
|
symafm20 1 1 1 1 1 1 1 1
|
|
symafm21 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm22 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm23 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm24 1 1 1 1 1 1 1 1 1 1
|
|
1 1
|
|
symafm25 1 1 1 1 1 1 1 1 1 1
|
|
1 1
|
|
symafm26 1 1 1 1 1 1 1 1 1 1
|
|
1 1
|
|
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel2 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
|
|
symrel3 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
|
|
symrel4 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
|
|
symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
symrel6 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
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
|
|
symrel8 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
|
|
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
|
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons26 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
toldff 1.00000000E-08
|
|
typat 1
|
|
znucl 12.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 25.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 26.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 0.0124984 -0.0010977
|
|
R(2)= -0.6972459 7.9695576 0.0000000 G(2)= 0.0000000 0.1254775 -0.0110201
|
|
R(3)= 0.0000000 0.7873980 8.9654896 G(3)= 0.0000000 0.0000000 0.1115388
|
|
Unit cell volume ucvol= 5.0015690E+02 bohr^3
|
|
Angles (23,13,12)= 8.50000000E+01 9.00000000E+01 9.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00055
|
|
|
|
--- 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/12mg.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
|
|
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
|
|
- 12.00000 2.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= -1.54393848
|
|
--- l ekb(1:nproj) -->
|
|
0 1.755924
|
|
1 0.853613
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-3.08787695E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1782723848085 -1.178E+00 1.989E-07 5.156E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.83344039E-04 sigma(3 2)= 2.39326735E-06
|
|
sigma(2 2)= 3.39554983E-04 sigma(3 1)= -1.48346459E-06
|
|
sigma(3 3)= 2.43624450E-04 sigma(2 1)= 1.86534479E-06
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ -0.6972459, 7.9695576, 0.0000000, ]
|
|
- [ 0.0000000, 0.7873980, 8.9654896, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 85.000, 90.000, 95.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0015690E+02
|
|
convergence: {deltae: -1.178E+00, res2: 5.156E-02, residm: 1.989E-07, diffor: 0.000E+00, }
|
|
etotal : -1.17827238E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.68688248E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.83344039E-04, 1.86534479E-06, -1.48346459E-06, ]
|
|
- [ 1.86534479E-06, 3.39554983E-04, 2.39326735E-06, ]
|
|
- [ -1.48346459E-06, 2.39326735E-06, 2.43624450E-04, ]
|
|
pressure_GPa: -9.4787E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.26710098
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.893E-08; max= 19.893E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16869 Average Vxc (hartree)= -0.19606
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16869
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.76902110186167E-02
|
|
hartree : 3.26862943899765E-02
|
|
xc : -5.53671220504655E-01
|
|
Ewald energy : -7.03946368471893E-01
|
|
psp_core : -6.17381653795181E-03
|
|
local_psp : -2.12784664205794E-01
|
|
non_local_psp : 1.97927179503161E-01
|
|
total_energy : -1.17827238480854E+00
|
|
total_energy_eV : -3.20624221546628E+01
|
|
band_energy : -3.37376495007945E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.83344039E-04 sigma(3 2)= 2.39326735E-06
|
|
sigma(2 2)= 3.39554983E-04 sigma(3 1)= -1.48346459E-06
|
|
sigma(3 3)= 2.43624450E-04 sigma(2 1)= 1.86534479E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.4787E+00 GPa]
|
|
- sigma(1 1)= 1.12783691E+01 sigma(3 2)= 7.04123445E-02
|
|
- sigma(2 2)= 9.99005084E+00 sigma(3 1)= -4.36450279E-02
|
|
- sigma(3 3)= 7.16767757E+00 sigma(2 1)= 5.48803292E-02
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 -0.0124984
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 0.7844017 0.0000000 8.9657523 G(3)= 0.0000000 0.0000000 0.1115355
|
|
Unit cell volume ucvol= 5.0208213E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 8.50000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00270
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1774705475326 -1.177E+00 3.338E-08 5.222E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.81823292E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34965846E-04 sigma(3 1)= -2.21720114E-06
|
|
sigma(3 3)= 2.45534539E-04 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, 8.0000000, 0.0000000, ]
|
|
- [ 0.7844017, 0.0000000, 8.9657523, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 85.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0208213E+02
|
|
convergence: {deltae: -1.177E+00, res2: 5.222E-02, residm: 3.338E-08, diffor: 0.000E+00, }
|
|
etotal : -1.17747055E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.68719404E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.81823292E-04, 0.00000000E+00, -2.21720114E-06, ]
|
|
- [ 0.00000000E+00, 3.34965846E-04, 0.00000000E+00, ]
|
|
- [ -2.21720114E-06, 0.00000000E+00, 2.45534539E-04, ]
|
|
pressure_GPa: -9.4375E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25838270
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.377E-09; max= 33.377E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16872 Average Vxc (hartree)= -0.19572
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16872
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.76918548158034E-02
|
|
hartree : 3.29505547794691E-02
|
|
xc : -5.53530789726814E-01
|
|
Ewald energy : -7.02767899501083E-01
|
|
psp_core : -6.15014313252932E-03
|
|
local_psp : -2.14762013508088E-01
|
|
non_local_psp : 1.99097888740671E-01
|
|
total_energy : -1.17747054753257E+00
|
|
total_energy_eV : -3.20406030527532E+01
|
|
band_energy : -3.37438808797278E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.81823292E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34965846E-04 sigma(3 1)= -2.21720114E-06
|
|
sigma(3 3)= 2.45534539E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.4375E+00 GPa]
|
|
- sigma(1 1)= 1.12336272E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.85503377E+00 sigma(3 1)= -6.52322986E-02
|
|
- sigma(3 3)= 7.22387432E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 5.0400000E+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= 12 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1771507687238 -1.177E+00 3.231E-08 5.615E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.80257153E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34672841E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.38097035E-04 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, 8.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0400000E+02
|
|
convergence: {deltae: -1.177E+00, res2: 5.615E-02, residm: 3.231E-08, diffor: 0.000E+00, }
|
|
etotal : -1.17715077E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.69011980E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.80257153E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.34672841E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.38097035E-04, ]
|
|
pressure_GPa: -9.3463E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25992418
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.312E-09; max= 32.312E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16901 Average Vxc (hartree)= -0.19533
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16901
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.85216425899230E-02
|
|
hartree : 3.35765409071112E-02
|
|
xc : -5.53579483828947E-01
|
|
Ewald energy : -7.01440351840160E-01
|
|
psp_core : -6.12673998113107E-03
|
|
local_psp : -2.17037154393140E-01
|
|
non_local_psp : 1.98934777822584E-01
|
|
total_energy : -1.17715076872376E+00
|
|
total_energy_eV : -3.20319014288363E+01
|
|
band_energy : -3.38023959503470E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.80257153E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34672841E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.38097035E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.3463E+00 GPa]
|
|
- sigma(1 1)= 1.11875498E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.84641327E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.00505545E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 5.0400000E+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= 12 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1771507687238 -1.177E+00 3.231E-08 5.615E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.80257153E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34672841E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.38097035E-04 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, 8.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0400000E+02
|
|
convergence: {deltae: -1.177E+00, res2: 5.615E-02, residm: 3.231E-08, diffor: 0.000E+00, }
|
|
etotal : -1.17715077E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.69011980E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.80257153E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.34672841E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.38097035E-04, ]
|
|
pressure_GPa: -9.3463E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25992418
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.312E-09; max= 32.312E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16901 Average Vxc (hartree)= -0.19533
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16901
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.85216425899229E-02
|
|
hartree : 3.35765409071112E-02
|
|
xc : -5.53579483828947E-01
|
|
Ewald energy : -7.01440351840160E-01
|
|
psp_core : -6.12673998113107E-03
|
|
local_psp : -2.17037154393140E-01
|
|
non_local_psp : 1.98934777822585E-01
|
|
total_energy : -1.17715076872376E+00
|
|
total_energy_eV : -3.20319014288363E+01
|
|
band_energy : -3.38023959503470E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.80257153E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34672841E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.38097035E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.3463E+00 GPa]
|
|
- sigma(1 1)= 1.11875498E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.84641327E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.00505545E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 4.4100000E+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= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2007776119341 -1.201E+00 6.114E-08 7.956E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.41133743E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.41133743E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.53844440E-04 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, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.4100000E+02
|
|
convergence: {deltae: -1.201E+00, res2: 7.956E-02, residm: 6.114E-08, diffor: 0.000E+00, }
|
|
etotal : -1.20077761E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.69156357E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.41133743E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.41133743E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.53844440E-04, ]
|
|
pressure_GPa: -1.1142E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.27262718
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 61.140E-09; max= 61.140E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16916 Average Vxc (hartree)= -0.20482
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16916
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.43220556739375E-02
|
|
hartree : 3.43007161428295E-02
|
|
xc : -5.64818344937364E-01
|
|
Ewald energy : -7.28949609499743E-01
|
|
psp_core : -7.00198854986408E-03
|
|
local_psp : -1.95063634703110E-01
|
|
non_local_psp : 1.96433193939210E-01
|
|
total_energy : -1.20077761193410E+00
|
|
total_energy_eV : -3.26748205288330E+01
|
|
band_energy : -3.38312713270226E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.41133743E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.41133743E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.53844440E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.1142E+01 GPa]
|
|
- sigma(1 1)= 1.29786006E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.29786006E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.46836001E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 4.4100000E+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= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2007776119341 -1.201E+00 6.114E-08 7.956E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.41133743E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.41133743E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.53844440E-04 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, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.4100000E+02
|
|
convergence: {deltae: -1.201E+00, res2: 7.956E-02, residm: 6.114E-08, diffor: 0.000E+00, }
|
|
etotal : -1.20077761E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.69156357E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.41133743E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 4.41133743E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.53844440E-04, ]
|
|
pressure_GPa: -1.1142E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.27262718
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 61.140E-09; max= 61.140E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16916 Average Vxc (hartree)= -0.20482
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16916
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.43220556739375E-02
|
|
hartree : 3.43007161428295E-02
|
|
xc : -5.64818344937363E-01
|
|
Ewald energy : -7.28949609499743E-01
|
|
psp_core : -7.00198854986408E-03
|
|
local_psp : -1.95063634703110E-01
|
|
non_local_psp : 1.96433193939210E-01
|
|
total_energy : -1.20077761193410E+00
|
|
total_energy_eV : -3.26748205288330E+01
|
|
band_energy : -3.38312713270227E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.41133743E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.41133743E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.53844440E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.1142E+01 GPa]
|
|
- sigma(1 1)= 1.29786006E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.29786006E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.46836001E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 5.4607306 0.0000000 4.3795457 G(1)= 0.1220838 0.0000000 0.0761114
|
|
R(2)= -2.7303653 4.7291315 4.3795457 G(2)= -0.0610419 0.1057277 0.0761114
|
|
R(3)= -2.7303653 -4.7291315 4.3795457 G(3)= -0.0610419 -0.1057277 0.0761114
|
|
Unit cell volume ucvol= 3.3929891E+02 bohr^3
|
|
Angles (23,13,12)= 8.50000000E+01 8.50000000E+01 8.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.21159
|
|
|
|
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= 3.668333 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2419529034360 -1.242E+00 1.875E-09 3.538E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.81172273E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.81172273E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.82175955E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4607306, 0.0000000, 4.3795457, ]
|
|
- [ -2.7303653, 4.7291315, 4.3795457, ]
|
|
- [ -2.7303653, -4.7291315, 4.3795457, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 85.000, 85.000, 85.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.3929891E+02
|
|
convergence: {deltae: -1.242E+00, res2: 3.538E-02, residm: 1.875E-09, diffor: 0.000E+00, }
|
|
etotal : -1.24195290E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.55870018E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.81172273E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.81172273E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.82175955E-04, ]
|
|
pressure_GPa: -1.7109E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25419522
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 18.746E-10; max= 18.746E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.15587 Average Vxc (hartree)= -0.22973
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.15587
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.65527060186943E-02
|
|
hartree : 7.86020911395402E-03
|
|
xc : -5.75683473215209E-01
|
|
Ewald energy : -8.14573491773756E-01
|
|
psp_core : -9.10075711004774E-03
|
|
local_psp : -7.51922477135605E-02
|
|
non_local_psp : 1.88184151243905E-01
|
|
total_energy : -1.24195290343602E+00
|
|
total_energy_eV : -3.37952571914390E+01
|
|
band_energy : -3.11740035392698E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.81172273E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.81172273E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.82175955E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7109E+01 GPa]
|
|
- sigma(1 1)= 1.70986757E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.70986757E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.71282051E+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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 49, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 0.0824786 0.0000000
|
|
R(2)= -3.5000000 6.0621778 0.0000000 G(2)= 0.0000000 0.1649572 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 3.8191720E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 97.000 97.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2287888832989 -1.229E+00 4.768E-10 1.997E-01 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.57984358E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.57984358E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.67849625E-04 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, ]
|
|
- [ -3.5000000, 6.0621778, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8191720E+02
|
|
convergence: {deltae: -1.229E+00, res2: 1.997E-01, residm: 4.768E-10, diffor: 0.000E+00, }
|
|
etotal : -1.22878888E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.69564179E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.57984358E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.57984358E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.67849625E-04, ]
|
|
pressure_GPa: -1.3571E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25973976
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 47.680E-11; max= 47.680E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16956 Average Vxc (hartree)= -0.21474
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16956
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.07793246332861E-02
|
|
hartree : 4.13562878259143E-02
|
|
xc : -5.80107526356488E-01
|
|
Ewald energy : -7.59334279415939E-01
|
|
psp_core : -8.08519994825340E-03
|
|
local_psp : -1.81833000010760E-01
|
|
non_local_psp : 1.98435509973313E-01
|
|
total_energy : -1.22878888329893E+00
|
|
total_energy_eV : -3.34370459863478E+01
|
|
band_energy : -3.39128357756946E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.57984358E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.57984358E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.67849625E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.3571E+01 GPa]
|
|
- sigma(1 1)= 1.64164638E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.64164638E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 7.88040670E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
|
|
Unit cell volume ucvol= 3.4300000E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2399156264738 -1.240E+00 1.719E-09 3.432E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.71231325E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.71231325E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.71231325E-04 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, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.4300000E+02
|
|
convergence: {deltae: -1.240E+00, res2: 3.432E-02, residm: 1.719E-09, diffor: 0.000E+00, }
|
|
etotal : -1.23991563E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.56490096E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.71231325E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.71231325E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.71231325E-04, ]
|
|
pressure_GPa: -1.6806E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25824038
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.194E-10; max= 17.194E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.15649 Average Vxc (hartree)= -0.22871
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.15649
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.77036281674479E-02
|
|
hartree : 8.44323622546081E-03
|
|
xc : -5.75070406730882E-01
|
|
Ewald energy : -8.10656422708749E-01
|
|
psp_core : -9.00255670696810E-03
|
|
local_psp : -8.00667433401547E-02
|
|
non_local_psp : 1.88733638620062E-01
|
|
total_energy : -1.23991562647378E+00
|
|
total_energy_eV : -3.37398200659905E+01
|
|
band_energy : -3.12980191707034E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.71231325E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.71231325E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.71231325E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.6806E+01 GPa]
|
|
- sigma(1 1)= 1.68062030E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.68062030E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.68062030E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
|
|
Unit cell volume ucvol= 3.4300000E+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= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2399156264738 -1.240E+00 1.719E-09 3.432E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.71231325E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.71231325E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.71231325E-04 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, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.4300000E+02
|
|
convergence: {deltae: -1.240E+00, res2: 3.432E-02, residm: 1.719E-09, diffor: 0.000E+00, }
|
|
etotal : -1.23991563E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.56490096E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.71231325E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.71231325E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.71231325E-04, ]
|
|
pressure_GPa: -1.6806E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25824038
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.194E-10; max= 17.194E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.15649 Average Vxc (hartree)= -0.22871
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.15649
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.77036281674480E-02
|
|
hartree : 8.44323622546082E-03
|
|
xc : -5.75070406730882E-01
|
|
Ewald energy : -8.10656422708749E-01
|
|
psp_core : -9.00255670696810E-03
|
|
local_psp : -8.00667433401551E-02
|
|
non_local_psp : 1.88733638620062E-01
|
|
total_energy : -1.23991562647378E+00
|
|
total_energy_eV : -3.37398200659905E+01
|
|
band_energy : -3.12980191707034E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.71231325E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.71231325E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.71231325E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.6806E+01 GPa]
|
|
- sigma(1 1)= 1.68062030E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.68062030E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.68062030E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 0.0124984 -0.0281201
|
|
R(2)= -0.6100902 6.9733629 0.0000000 G(2)= 0.0000000 0.1434028 -0.0281201
|
|
R(3)= 1.5628336 1.7055336 8.6976265 G(3)= 0.0000000 0.0000000 0.1149739
|
|
Unit cell volume ucvol= 4.2456194E+02 bohr^3
|
|
Angles (23,13,12)= 8.00000000E+01 8.00000000E+01 9.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.20663
|
|
|
|
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= 3.651906 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 103.000 103.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2050365609825 -1.205E+00 3.593E-08 6.361E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.61608352E-04 sigma(3 2)= -4.41899601E-07
|
|
sigma(2 2)= 4.61752019E-04 sigma(3 1)= -4.04926380E-07
|
|
sigma(3 3)= 3.09294842E-04 sigma(2 1)= 8.21060328E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ -0.6100902, 6.9733629, 0.0000000, ]
|
|
- [ 1.5628336, 1.7055336, 8.6976265, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 80.000, 80.000, 95.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.2456194E+02
|
|
convergence: {deltae: -1.205E+00, res2: 6.361E-02, residm: 3.593E-08, diffor: 0.000E+00, }
|
|
etotal : -1.20503656E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.66082673E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 4.61608352E-04, 8.21060328E-07, -4.04926380E-07, ]
|
|
- [ 8.21060328E-07, 4.61752019E-04, -4.41899601E-07, ]
|
|
- [ -4.04926380E-07, -4.41899601E-07, 3.09294842E-04, ]
|
|
pressure_GPa: -1.2089E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.27148057
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.934E-09; max= 35.934E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t52o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16608 Average Vxc (hartree)= -0.20890
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16608
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.74371287570404E-02
|
|
hartree : 2.76338039576954E-02
|
|
xc : -5.64665780907434E-01
|
|
Ewald energy : -7.43577908961787E-01
|
|
psp_core : -7.27308941763409E-03
|
|
local_psp : -1.70461680977182E-01
|
|
non_local_psp : 1.95870966566798E-01
|
|
total_energy : -1.20503656098250E+00
|
|
total_energy_eV : -3.27907124262292E+01
|
|
band_energy : -3.32165345653518E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.61608352E-04 sigma(3 2)= -4.41899601E-07
|
|
sigma(2 2)= 4.61752019E-04 sigma(3 1)= -4.04926380E-07
|
|
sigma(3 3)= 3.09294842E-04 sigma(2 1)= 8.21060328E-07
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2089E+01 GPa]
|
|
- sigma(1 1)= 1.35809843E+01 sigma(3 2)= -1.30011329E-02
|
|
- sigma(2 2)= 1.35852111E+01 sigma(3 1)= -1.19133434E-02
|
|
- sigma(3 3)= 9.09976690E+00 sigma(2 1)= 2.41564248E-02
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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 -0.0625000 -0.0158730
|
|
R(2)= 3.5000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 1.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 5.0400000E+02 bohr^3
|
|
Angles (23,13,12)= 8.74630860E+01 8.36598083E+01 6.63706223E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.06030
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1771466980324 -1.177E+00 8.482E-09 6.931E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.86464122E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34686502E-04 sigma(3 1)= -5.14952654E-07
|
|
sigma(3 3)= 2.42666352E-04 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, ]
|
|
- [ 3.5000000, 8.0000000, 0.0000000, ]
|
|
- [ 1.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 8.73212, 9.05539, ]
|
|
lattice_angles: [ 87.463, 83.660, 66.371, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0400000E+02
|
|
convergence: {deltae: -1.177E+00, res2: 6.931E-02, residm: 8.482E-09, diffor: 0.000E+00, }
|
|
etotal : -1.17714670E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.68448264E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.86464122E-04, 0.00000000E+00, -5.14952654E-07, ]
|
|
- [ 0.00000000E+00, 3.34686502E-04, 0.00000000E+00, ]
|
|
- [ -5.14952654E-07, 0.00000000E+00, 2.42666352E-04, ]
|
|
pressure_GPa: -9.4522E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.25543669
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 84.821E-10; max= 84.821E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16845 Average Vxc (hartree)= -0.19552
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16845
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 6.72810654238667E-02
|
|
hartree : 3.32420757953167E-02
|
|
xc : -5.52938014289365E-01
|
|
Ewald energy : -7.03214038859153E-01
|
|
psp_core : -6.12673998113107E-03
|
|
local_psp : -2.12972850262392E-01
|
|
non_local_psp : 1.97581804140411E-01
|
|
total_energy : -1.17714669803245E+00
|
|
total_energy_eV : -3.20317906596924E+01
|
|
band_energy : -3.36896527819612E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.86464122E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.34686502E-04 sigma(3 1)= -5.14952654E-07
|
|
sigma(3 3)= 2.42666352E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -9.4522E+00 GPa]
|
|
- sigma(1 1)= 1.13701651E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.84681520E+00 sigma(3 1)= -1.51504276E-02
|
|
- sigma(3 3)= 7.13948935E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 3.5000000 4.0000000 0.0000000 G(1)= 0.2857143 0.0000000 -0.0317460
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= -0.1428571 0.1250000 0.0158730
|
|
R(3)= 1.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 2.5200000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 8.58297889E+01 4.11859252E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 20 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.28009
|
|
|
|
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= 3.899103 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 59.000 59.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2955343618287 -1.296E+00 1.794E-08 3.807E+00 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.27526230E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.38477680E-04 sigma(3 1)= -4.82880114E-06
|
|
sigma(3 3)= 1.27094096E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.5000000, 4.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 1.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 5.31507, 8.00000, 9.05539, ]
|
|
lattice_angles: [ 90.000, 85.830, 41.186, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5200000E+02
|
|
convergence: {deltae: -1.296E+00, res2: 3.807E+00, residm: 1.794E-08, diffor: 0.000E+00, }
|
|
etotal : -1.29553436E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.83093066E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.27526230E-04, 0.00000000E+00, -4.82880114E-06, ]
|
|
- [ 0.00000000E+00, 6.38477680E-04, 0.00000000E+00, ]
|
|
- [ -4.82880114E-06, 0.00000000E+00, 1.27094096E-04, ]
|
|
pressure_GPa: -1.4643E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.37951076
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.939E-09; max= 17.939E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.18309 Average Vxc (hartree)= -0.23926
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18309
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.75659714747217E-02
|
|
hartree : 1.01199514314249E-01
|
|
xc : -6.55271628415123E-01
|
|
Ewald energy : -8.01872832369719E-01
|
|
psp_core : -1.22534799622621E-02
|
|
local_psp : -2.95538376103559E-01
|
|
non_local_psp : 2.70636469232953E-01
|
|
total_energy : -1.29553436182874E+00
|
|
total_energy_eV : -3.52532828235420E+01
|
|
band_energy : -3.66186131332097E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.27526230E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.38477680E-04 sigma(3 1)= -4.82880114E-06
|
|
sigma(3 3)= 1.27094096E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4643E+01 GPa]
|
|
- sigma(1 1)= 2.14045571E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.87846587E+01 sigma(3 1)= -1.42068211E-01
|
|
- sigma(3 3)= 3.73923676E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 3.5000000 4.0000000 0.0000000 G(1)= 0.2857143 0.0000000 -0.0317460
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= -0.1428571 0.1250000 -0.2063492
|
|
R(3)= 1.0000000 16.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 2.5200000E+02 bohr^3
|
|
Angles (23,13,12)= 2.95081934E+01 4.63085641E+01 4.11859252E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 30
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10528
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 59.000 59.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2955311928852 -1.296E+00 1.362E-07 8.032E+00 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.27382583E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.38376682E-04 sigma(3 1)= -4.86297968E-06
|
|
sigma(3 3)= 1.26640479E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.5000000, 4.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 1.0000000, 16.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 5.31507, 8.00000, 18.38478, ]
|
|
lattice_angles: [ 29.508, 46.309, 41.186, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5200000E+02
|
|
convergence: {deltae: -1.296E+00, res2: 8.032E+00, residm: 1.362E-07, diffor: 0.000E+00, }
|
|
etotal : -1.29553119E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.83093031E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 7.27382583E-04, 0.00000000E+00, -4.86297968E-06, ]
|
|
- [ 0.00000000E+00, 6.38376682E-04, 0.00000000E+00, ]
|
|
- [ -4.86297968E-06, 0.00000000E+00, 1.26640479E-04, ]
|
|
pressure_GPa: -1.4636E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.38433134
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.623E-08; max= 13.623E-08
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.18309 Average Vxc (hartree)= -0.23925
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.18309
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.75912685147110E-02
|
|
hartree : 1.01219506325063E-01
|
|
xc : -6.55287432385208E-01
|
|
Ewald energy : -8.01872832369717E-01
|
|
psp_core : -1.22534799622621E-02
|
|
local_psp : -2.95621912760739E-01
|
|
non_local_psp : 2.70693689752924E-01
|
|
total_energy : -1.29553119288523E+00
|
|
total_energy_eV : -3.52531965922037E+01
|
|
band_energy : -3.66186061227888E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 7.27382583E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.38376682E-04 sigma(3 1)= -4.86297968E-06
|
|
sigma(3 3)= 1.26640479E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.4636E+01 GPa]
|
|
- sigma(1 1)= 2.14003308E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.87816873E+01 sigma(3 1)= -1.43073778E-01
|
|
- sigma(3 3)= 3.72589090E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 -0.0195919 -0.0221241
|
|
R(2)= 1.2155372 6.8936543 0.0000000 G(2)= 0.0000000 0.1450609 0.0176759
|
|
R(3)= 1.2155372 -0.8338338 6.8430396 G(3)= 0.0000000 0.0000000 0.1461339
|
|
Unit cell volume ucvol= 4.2456194E+02 bohr^3
|
|
Angles (23,13,12)= 9.50000000E+01 8.00000000E+01 8.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.20663
|
|
|
|
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= 3.651906 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 103.000 103.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2050362321096 -1.205E+00 4.896E-09 6.356E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.19233484E-04 sigma(3 2)= -4.05333687E-06
|
|
sigma(2 2)= 4.57345547E-04 sigma(3 1)= 2.80898521E-05
|
|
sigma(3 3)= 4.56357737E-04 sigma(2 1)= 2.48748321E-05
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 9.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 1.2155372, 6.8936543, 0.0000000, ]
|
|
- [ 1.2155372, -0.8338338, 6.8430396, ]
|
|
lattice_lengths: [ 9.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 95.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.2456194E+02
|
|
convergence: {deltae: -1.205E+00, res2: 6.356E-02, residm: 4.896E-09, diffor: 0.000E+00, }
|
|
etotal : -1.20503623E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.66082682E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 3.19233484E-04, 2.48748321E-05, 2.80898521E-05, ]
|
|
- [ 2.48748321E-05, 4.57345547E-04, -4.05333687E-06, ]
|
|
- [ 2.80898521E-05, -4.05333687E-06, 4.56357737E-04, ]
|
|
pressure_GPa: -1.2091E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.27143166
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 48.961E-10; max= 48.961E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 4.762594877310 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16608 Average Vxc (hartree)= -0.20890
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16608
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.74020317825745E-02
|
|
hartree : 2.76233505329140E-02
|
|
xc : -5.64653152829243E-01
|
|
Ewald energy : -7.43577908961787E-01
|
|
psp_core : -7.27308941763409E-03
|
|
local_psp : -1.70410202762676E-01
|
|
non_local_psp : 1.95852739546270E-01
|
|
total_energy : -1.20503623210958E+00
|
|
total_energy_eV : -3.27907034771419E+01
|
|
band_energy : -3.32165364944527E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 3.19233484E-04 sigma(3 2)= -4.05333687E-06
|
|
sigma(2 2)= 4.57345547E-04 sigma(3 1)= 2.80898521E-05
|
|
sigma(3 3)= 4.56357737E-04 sigma(2 1)= 2.48748321E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2091E+01 GPa]
|
|
- sigma(1 1)= 9.39217178E+00 sigma(3 2)= -1.19253268E-01
|
|
- sigma(2 2)= 1.34555683E+01 sigma(3 1)= 8.26431842E-01
|
|
- sigma(3 3)= 1.34265059E+01 sigma(2 1)= 7.31842703E-01
|
|
|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 4.0000000 3.0000000 0.0000000 G(1)= 0.2500000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= -0.1250000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
|
|
Unit cell volume ucvol= 1.9200000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 5.31301024E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.16150
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.3343981525521 -1.334E+00 1.701E-06 1.851E+00 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.44868658E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.20556848E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02033354E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, 3.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 6.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 8.0000000, ]
|
|
lattice_lengths: [ 5.00000, 6.00000, 8.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 53.130, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9200000E+02
|
|
convergence: {deltae: -1.334E+00, res2: 1.851E+00, residm: 1.701E-06, diffor: 0.000E+00, }
|
|
etotal : -1.33439815E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.62599908E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.44868658E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.20556848E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.02033354E-04, ]
|
|
pressure_GPa: -1.7333E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.42871873
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.009E-07; max= 17.009E-07
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16260 Average Vxc (hartree)= -0.26776
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16260
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.38811207109607E-02
|
|
hartree : 7.27337007021433E-02
|
|
xc : -6.83391779122824E-01
|
|
Ewald energy : -8.98210366283568E-01
|
|
psp_core : -1.60826924504690E-02
|
|
local_psp : -2.00647480180867E-01
|
|
non_local_psp : 2.97319344072550E-01
|
|
total_energy : -1.33439815255207E+00
|
|
total_energy_eV : -3.63108203511693E+01
|
|
band_energy : -3.25199816147541E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.44868658E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.20556848E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02033354E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7333E+01 GPa]
|
|
- sigma(1 1)= 1.60305867E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.41416119E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.18282277E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 17 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 17, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 4.0000000 -3.0000000 0.0000000 G(1)= 0.1250000 -0.1666667 0.0000000
|
|
R(2)= 4.0000000 3.0000000 0.0000000 G(2)= 0.1250000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
|
|
Unit cell volume ucvol= 1.9200000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 7.37397953E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05308
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.3344020240918 -1.334E+00 1.990E-06 1.184E+00 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.44824768E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.20477595E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02248672E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, -3.0000000, 0.0000000, ]
|
|
- [ 4.0000000, 3.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 8.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 8.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 73.740, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9200000E+02
|
|
convergence: {deltae: -1.334E+00, res2: 1.184E+00, residm: 1.990E-06, diffor: 0.000E+00, }
|
|
etotal : -1.33440202E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.62599898E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.44824768E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.20477595E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.02248672E-04, ]
|
|
pressure_GPa: -1.7334E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.42668031
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.896E-07; max= 19.896E-07
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16260 Average Vxc (hartree)= -0.26776
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16260
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.38675407899651E-02
|
|
hartree : 7.27208349415929E-02
|
|
xc : -6.83386169158040E-01
|
|
Ewald energy : -8.98210366283572E-01
|
|
psp_core : -1.60826924504690E-02
|
|
local_psp : -2.00631194238828E-01
|
|
non_local_psp : 2.97320022307509E-01
|
|
total_energy : -1.33440202409184E+00
|
|
total_energy_eV : -3.63109257011241E+01
|
|
band_energy : -3.25199796533141E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.44824768E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.20477595E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02248672E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7334E+01 GPa]
|
|
- sigma(1 1)= 1.60292954E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.41392802E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.18345625E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 18 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 18, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 4.0000000 -3.0000000 0.0000000 G(1)= 0.1250000 -0.1666667 0.1250000
|
|
R(2)= 4.0000000 3.0000000 0.0000000 G(2)= 0.1250000 0.1666667 0.1250000
|
|
R(3)= -8.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
|
|
Unit cell volume ucvol= 1.9200000E+02 bohr^3
|
|
Angles (23,13,12)= 1.24449902E+02 1.24449902E+02 7.37397953E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 20
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.30720
|
|
|
|
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= 3.992392 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.3344019031223 -1.334E+00 1.987E-06 2.467E+00 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.44829304E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.20492398E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02243408E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, -3.0000000, 0.0000000, ]
|
|
- [ 4.0000000, 3.0000000, 0.0000000, ]
|
|
- [ -8.0000000, 0.0000000, 8.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 11.31371, ]
|
|
lattice_angles: [124.450, 124.450, 73.740, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9200000E+02
|
|
convergence: {deltae: -1.334E+00, res2: 2.467E+00, residm: 1.987E-06, diffor: 0.000E+00, }
|
|
etotal : -1.33440190E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.62599898E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.44829304E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.20492398E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 4.02243408E-04, ]
|
|
pressure_GPa: -1.7335E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.41752434
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 19.865E-07; max= 19.865E-07
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.16260 Average Vxc (hartree)= -0.26776
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16260
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.38669894002172E-02
|
|
hartree : 7.27211661630172E-02
|
|
xc : -6.83386187097252E-01
|
|
Ewald energy : -8.98210366283613E-01
|
|
psp_core : -1.60826924504690E-02
|
|
local_psp : -2.00630710897422E-01
|
|
non_local_psp : 2.97319898043227E-01
|
|
total_energy : -1.33440190312230E+00
|
|
total_energy_eV : -3.63109224093753E+01
|
|
band_energy : -3.25199796927851E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.44829304E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.20492398E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.02243408E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7335E+01 GPa]
|
|
- sigma(1 1)= 1.60294288E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.41397157E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.18344076E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= -2.0000000 3.0000000 4.0000000 G(1)= 0.0000000 0.1666667 0.1250000
|
|
R(2)= 2.0000000 -3.0000000 4.0000000 G(2)= 0.2500000 0.0000000 0.1250000
|
|
R(3)= 2.0000000 3.0000000 -4.0000000 G(3)= 0.2500000 0.1666667 0.0000000
|
|
Unit cell volume ucvol= 9.6000000E+01 bohr^3
|
|
Angles (23,13,12)= 1.36397181E+02 1.12290970E+02 8.40622275E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.39943
|
|
|
|
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= 4.317952 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 17.000 17.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.4454788160625 -1.445E+00 1.755E-09 1.647E-01 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.28151283E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.53479687E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.06251455E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.0000000, 3.0000000, 4.0000000, ]
|
|
- [ 2.0000000, -3.0000000, 4.0000000, ]
|
|
- [ 2.0000000, 3.0000000, -4.0000000, ]
|
|
lattice_lengths: [ 5.38516, 5.38516, 5.38516, ]
|
|
lattice_angles: [136.397, 112.291, 84.062, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 9.6000000E+01
|
|
convergence: {deltae: -1.445E+00, res2: 1.647E-01, residm: 1.755E-09, diffor: 0.000E+00, }
|
|
etotal : -1.44547882E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -5.54188738E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.28151283E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.53479687E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.06251455E-03, ]
|
|
pressure_GPa: -3.2518E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.52239424
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.552E-10; max= 17.552E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.05542 Average Vxc (hartree)= -0.35204
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.05542
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 4.40659496104425E-02
|
|
hartree : 5.05410024735164E-03
|
|
xc : -7.63712210101395E-01
|
|
Ewald energy : -1.23015896872650E+00
|
|
psp_core : -3.21653849009381E-02
|
|
local_psp : 1.70746039339974E-01
|
|
non_local_psp : 3.60691658468562E-01
|
|
total_energy : -1.44547881606250E+00
|
|
total_energy_eV : -3.93334789253751E+01
|
|
band_energy : -1.10837747689569E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.28151283E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.53479687E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.06251455E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.2518E+01 GPa]
|
|
- sigma(1 1)= -3.77034029E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.45762860E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.06812629E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.0000000 4.0000000 G(1)= -0.2500000 0.1666667 0.1250000
|
|
R(2)= 2.0000000 0.0000000 4.0000000 G(2)= 0.2500000 -0.1666667 0.1250000
|
|
R(3)= 2.0000000 3.0000000 0.0000000 G(3)= 0.2500000 0.1666667 -0.1250000
|
|
Unit cell volume ucvol= 4.8000000E+01 bohr^3
|
|
Angles (23,13,12)= 7.56366973E+01 6.00509181E+01 4.43123846E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10528
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 13.000 13.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.4118278238286 -1.412E+00 1.572E-08 4.142E-01 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.04977197E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.31279159E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.27048916E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.0000000, 4.0000000, ]
|
|
- [ 2.0000000, 0.0000000, 4.0000000, ]
|
|
- [ 2.0000000, 3.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.00000, 4.47214, 3.60555, ]
|
|
lattice_angles: [ 75.637, 60.051, 44.312, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8000000E+01
|
|
convergence: {deltae: -1.412E+00, res2: 4.142E-01, residm: 1.572E-08, diffor: 0.000E+00, }
|
|
etotal : -1.41182782E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.39142711E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.04977197E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -9.31279159E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.27048916E-04, ]
|
|
pressure_GPa: 1.8329E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.15864539
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.723E-09; max= 15.723E-09
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.13914 Average Vxc (hartree)= -0.43704
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.13914
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.25038904432995E-01
|
|
hartree : 1.87541680871322E-02
|
|
xc : -9.35346661217155E-01
|
|
Ewald energy : -1.56521744779333E+00
|
|
psp_core : -6.43307698018762E-02
|
|
local_psp : 2.99072481710308E-01
|
|
non_local_psp : 7.10201500753294E-01
|
|
total_energy : -1.41182782382863E+00
|
|
total_energy_eV : -3.84177888584293E+01
|
|
band_energy : 2.78285422671568E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.04977197E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -9.31279159E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.27048916E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.8329E+02 GPa]
|
|
- sigma(1 1)= -2.66253439E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -2.73991742E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -9.62210970E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 8, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 4.0000000 0.0000000 0.0000000 G(1)= 0.2500000 -0.2500000 0.0000000
|
|
R(2)= 2.0000000 2.0000000 -4.0000000 G(2)= 0.0000000 0.2500000 -0.1250000
|
|
R(3)= 2.0000000 2.0000000 4.0000000 G(3)= 0.0000000 0.2500000 0.1250000
|
|
Unit cell volume ucvol= 6.4000000E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 6.59051574E+01 6.59051574E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12687
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 15.000 15.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.4859081797883 -1.486E+00 6.832E-11 1.428E-01 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.86967979E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.86967979E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.17927526E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 2.0000000, 2.0000000, -4.0000000, ]
|
|
- [ 2.0000000, 2.0000000, 4.0000000, ]
|
|
lattice_lengths: [ 4.00000, 4.89898, 4.89898, ]
|
|
lattice_angles: [109.471, 65.905, 65.905, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 6.4000000E+01
|
|
convergence: {deltae: -1.486E+00, res2: 1.428E-01, residm: 6.832E-11, diffor: 0.000E+00, }
|
|
etotal : -1.48590818E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.03751005E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.86967979E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.86967979E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.17927526E-03, ]
|
|
pressure_GPa: 2.5107E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85601077
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 68.316E-12; max= 68.316E-12
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t52o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.03038 Average Vxc (hartree)= -0.40018
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.03038
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.99332133491546E-02
|
|
hartree : 1.18150662605813E-02
|
|
xc : -8.56460369655299E-01
|
|
Ewald energy : -1.43359401357615E+00
|
|
psp_core : -4.82480773514071E-02
|
|
local_psp : 2.55447531977611E-01
|
|
non_local_psp : 4.95198469207223E-01
|
|
total_energy : -1.48590817978828E+00
|
|
total_energy_eV : -4.04336178609329E+01
|
|
band_energy : 6.07502009203977E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.86967979E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.86967979E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.17927526E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.5107E+01 GPa]
|
|
- sigma(1 1)= -5.50078693E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -5.50078693E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.46954700E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= -4.0000000 4.0000000 4.0000000 G(1)= 0.0000000 0.1250000 0.1250000
|
|
R(2)= 4.0000000 -4.0000000 4.0000000 G(2)= 0.1250000 0.0000000 0.1250000
|
|
R(3)= 4.0000000 4.0000000 -4.0000000 G(3)= 0.1250000 0.1250000 0.0000000
|
|
Unit cell volume ucvol= 2.5600000E+02 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.22144
|
|
|
|
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= 3.701102 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 55.000 55.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2999352117962 -1.300E+00 2.336E-10 6.709E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.74806703E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.74806703E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.74806703E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -4.0000000, 4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, -4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 4.0000000, -4.0000000, ]
|
|
lattice_lengths: [ 6.92820, 6.92820, 6.92820, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5600000E+02
|
|
convergence: {deltae: -1.300E+00, res2: 6.709E-02, residm: 2.336E-10, diffor: 0.000E+00, }
|
|
etotal : -1.29993521E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.42422526E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.74806703E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.74806703E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.74806703E-04, ]
|
|
pressure_GPa: -2.5738E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.29798817
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 23.359E-11; max= 23.359E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
|
|
= 4.233417668720 4.233417668720 4.233417668720 angstroms
|
|
prteigrs : about to open file t52o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.14242 Average Vxc (hartree)= -0.25533
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.14242
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.81295691209666E-02
|
|
hartree : 7.28308519312860E-04
|
|
xc : -6.00500965339135E-01
|
|
Ewald energy : -9.09808362377261E-01
|
|
psp_core : -1.20620193378518E-02
|
|
local_psp : 1.80728877346428E-02
|
|
non_local_psp : 1.85505369883160E-01
|
|
total_energy : -1.29993521179617E+00
|
|
total_energy_eV : -3.53730360413159E+01
|
|
band_energy : -2.84845051952831E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.74806703E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.74806703E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.74806703E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5738E+01 GPa]
|
|
- sigma(1 1)= 2.57376974E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.57376974E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.57376974E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 14, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
|
|
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
|
|
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
|
|
Unit cell volume ucvol= 1.2800000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.28981
|
|
|
|
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= 3.932421 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 27.000 27.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.4413926006831 -1.441E+00 2.969E-10 8.592E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.51156018E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.51156018E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.51156018E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 0.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 4.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.65685, 5.65685, 5.65685, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2800000E+02
|
|
convergence: {deltae: -1.441E+00, res2: 8.592E-02, residm: 2.969E-10, diffor: 0.000E+00, }
|
|
etotal : -1.44139260E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -9.73671519E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.51156018E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.51156018E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.51156018E-03, ]
|
|
pressure_GPa: -4.4472E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.36233933
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.691E-11; max= 29.691E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
|
|
= 4.233417668720 4.233417668720 4.233417668720 angstroms
|
|
prteigrs : about to open file t52o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.09737 Average Vxc (hartree)= -0.32150
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.09737
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.98438899240224E-02
|
|
hartree : 3.19161979749222E-03
|
|
xc : -7.05154500440856E-01
|
|
Ewald energy : -1.14621551852845E+00
|
|
psp_core : -2.41240386757036E-02
|
|
local_psp : 1.41672940136930E-01
|
|
non_local_psp : 2.59393007103475E-01
|
|
total_energy : -1.44139260068309E+00
|
|
total_energy_eV : -3.92222873501513E+01
|
|
band_energy : -1.94734303768908E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.51156018E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.51156018E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.51156018E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.4472E+01 GPa]
|
|
- sigma(1 1)= 4.44716282E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.44716282E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.44716282E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 24 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 24, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 6.6211271 0.0000000 2.2717120 G(1)= 0.1006878 0.0000000 0.1467322
|
|
R(2)= -3.3105636 5.7340643 2.2717120 G(2)= -0.0503439 0.0871982 0.1467322
|
|
R(3)= -3.3105636 -5.7340643 2.2717120 G(3)= -0.0503439 -0.0871982 0.1467322
|
|
Unit cell volume ucvol= 2.5874324E+02 bohr^3
|
|
Angles (23,13,12)= 1.10000000E+02 1.10000000E+02 1.10000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19905
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 55.000 55.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2975519339359 -1.298E+00 2.806E-10 6.638E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.70417518E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.70417518E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.52245627E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 24, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.6211271, 0.0000000, 2.2717120, ]
|
|
- [ -3.3105636, 5.7340643, 2.2717120, ]
|
|
- [ -3.3105636, -5.7340643, 2.2717120, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [110.000, 110.000, 110.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5874324E+02
|
|
convergence: {deltae: -1.298E+00, res2: 6.638E-02, residm: 2.806E-10, diffor: 0.000E+00, }
|
|
etotal : -1.29755193E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.42796647E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 8.70417518E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.70417518E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 8.52245627E-04, ]
|
|
pressure_GPa: -2.5430E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.26792652
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.064E-11; max= 28.064E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS24_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.14280 Average Vxc (hartree)= -0.25439
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.14280
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 24, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.82095713383501E-02
|
|
hartree : 7.80842138597091E-04
|
|
xc : -5.99246746369802E-01
|
|
Ewald energy : -9.06466577406487E-01
|
|
psp_core : -1.19341358042263E-02
|
|
local_psp : 1.56460162856438E-02
|
|
non_local_psp : 1.85459095882058E-01
|
|
total_energy : -1.29755193393587E+00
|
|
total_energy_eV : -3.53081837526142E+01
|
|
band_energy : -2.85593294689532E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 8.70417518E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.70417518E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 8.52245627E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.5430E+01 GPa]
|
|
- sigma(1 1)= 2.56085632E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.56085632E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.50739278E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 25 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 25, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 16, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 6.9284008 0.0000000 0.9986302 G(1)= 0.0962223 0.0000000 0.3337906
|
|
R(2)= -3.4642004 6.0001711 0.9986302 G(2)= -0.0481112 0.0833310 0.3337906
|
|
R(3)= -3.4642004 -6.0001711 0.9986302 G(3)= -0.0481112 -0.0833310 0.3337906
|
|
Unit cell volume ucvol= 1.2454394E+02 bohr^3
|
|
Angles (23,13,12)= 1.18000000E+02 1.18000000E+02 1.18000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.22138
|
|
|
|
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= 3.700891 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 31.000 31.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 25, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.1895355921839 -1.190E+00 1.268E-09 1.422E-01 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.63393216E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.63393216E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.53460931E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 25, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 6.9284008, 0.0000000, 0.9986302, ]
|
|
- [ -3.4642004, 6.0001711, 0.9986302, ]
|
|
- [ -3.4642004, -6.0001711, 0.9986302, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [118.000, 118.000, 118.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2454394E+02
|
|
convergence: {deltae: -1.190E+00, res2: 1.422E-01, residm: 1.268E-09, diffor: 0.000E+00, }
|
|
etotal : -1.18953559E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -8.88104472E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.63393216E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.63393216E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.53460931E-03, ]
|
|
pressure_GPa: 2.6160E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.55349150
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.676E-10; max= 12.676E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS25_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.08881 Average Vxc (hartree)= -0.31912
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.08881
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 25, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.82807655865000E-02
|
|
hartree : 3.77587363893334E-03
|
|
xc : -7.32234661637501E-01
|
|
Ewald energy : -8.95337028800306E-01
|
|
psp_core : -2.47934746907416E-02
|
|
local_psp : -2.32175906343752E-02
|
|
non_local_psp : 4.43990524353598E-01
|
|
total_energy : -1.18953559218389E+00
|
|
total_energy_eV : -3.23689096140483E+01
|
|
band_energy : -1.77620894412817E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.63393216E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.63393216E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.53460931E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.6160E+00 GPa]
|
|
- sigma(1 1)= 7.74929465E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 7.74929465E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.62833800E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 26 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 26, }
|
|
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 44, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+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)= 5.9593418 0.0000000 3.6723624 G(1)= 0.1118692 0.0000000 0.0907681
|
|
R(2)= -2.9796709 5.1609414 3.6723624 G(2)= -0.0559346 0.0968816 0.0907681
|
|
R(3)= -2.9796709 -5.1609414 3.6723624 G(3)= -0.0559346 -0.0968816 0.0907681
|
|
Unit cell volume ucvol= 3.3883948E+02 bohr^3
|
|
Angles (23,13,12)= 9.50000000E+01 9.50000000E+01 9.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.21269
|
|
|
|
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= 3.672005 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 87.000 87.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 26, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 -1.2426865418921 -1.243E+00 1.398E-09 3.421E-02 0.000E+00 0.000E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.79261873E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.79261873E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.82996986E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 26, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.9593418, 0.0000000, 3.6723624, ]
|
|
- [ -2.9796709, 5.1609414, 3.6723624, ]
|
|
- [ -2.9796709, -5.1609414, 3.6723624, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 95.000, 95.000, 95.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.3883948E+02
|
|
convergence: {deltae: -1.243E+00, res2: 3.421E-02, residm: 1.398E-09, diffor: 0.000E+00, }
|
|
etotal : -1.24268654E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.56012745E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.79261873E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.79261873E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.82996986E-04, ]
|
|
pressure_GPa: -1.7079E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.24782664
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.981E-10; max= 13.981E-10
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t52o_DS26_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.15601 Average Vxc (hartree)= -0.22984
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.15601
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 26, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.72632424111077E-02
|
|
hartree : 7.83576086013691E-03
|
|
xc : -5.75838722318006E-01
|
|
Ewald energy : -8.15130207723119E-01
|
|
psp_core : -9.11309672035269E-03
|
|
local_psp : -7.42844113339389E-02
|
|
non_local_psp : 1.86580892932092E-01
|
|
total_energy : -1.24268654189208E+00
|
|
total_energy_eV : -3.38152205090814E+01
|
|
band_energy : -3.12025490776030E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.79261873E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.79261873E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.82996986E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.7079E+01 GPa]
|
|
- sigma(1 1)= 1.70424698E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.70424698E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.71523606E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell5 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell8 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell14 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell15 9.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell19 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell24 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell25 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell26 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 2.43050000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 -1.1782723848E+00
|
|
etotal2 -1.1774705475E+00
|
|
etotal3 -1.1771507687E+00
|
|
etotal4 -1.1771507687E+00
|
|
etotal5 -1.2007776119E+00
|
|
etotal6 -1.2007776119E+00
|
|
etotal7 -1.2419529034E+00
|
|
etotal8 -1.2287888833E+00
|
|
etotal9 -1.2399156265E+00
|
|
etotal10 -1.2399156265E+00
|
|
etotal11 -1.2050365610E+00
|
|
etotal12 -1.1771466980E+00
|
|
etotal13 -1.2955343618E+00
|
|
etotal14 -1.2955311929E+00
|
|
etotal15 -1.2050362321E+00
|
|
etotal16 -1.3343981526E+00
|
|
etotal17 -1.3344020241E+00
|
|
etotal18 -1.3344019031E+00
|
|
etotal19 -1.4454788161E+00
|
|
etotal20 -1.4118278238E+00
|
|
etotal21 -1.4859081798E+00
|
|
etotal22 -1.2999352118E+00
|
|
etotal23 -1.4413926007E+00
|
|
etotal24 -1.2975519339E+00
|
|
etotal25 -1.1895355922E+00
|
|
etotal26 -1.2426865419E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart12 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart14 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart15 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart16 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart17 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart18 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart19 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart20 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart24 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart25 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart26 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
intxc 1
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 1
|
|
nband 1
|
|
ndtset 26
|
|
ngfft1 12 15 15
|
|
ngfft2 12 15 15
|
|
ngfft3 12 15 16
|
|
ngfft4 12 15 16
|
|
ngfft5 12 12 16
|
|
ngfft6 12 12 16
|
|
ngfft7 12 12 12
|
|
ngfft8 12 12 16
|
|
ngfft9 12 12 12
|
|
ngfft10 12 12 12
|
|
ngfft11 12 12 16
|
|
ngfft12 15 15 16
|
|
ngfft13 10 20 16
|
|
ngfft14 15 15 30
|
|
ngfft15 16 12 12
|
|
ngfft16 10 10 15
|
|
ngfft17 8 8 15
|
|
ngfft18 10 10 20
|
|
ngfft19 10 10 10
|
|
ngfft20 8 8 8
|
|
ngfft21 8 8 8
|
|
ngfft22 12 12 12
|
|
ngfft23 10 10 10
|
|
ngfft24 12 12 12
|
|
ngfft25 12 12 12
|
|
ngfft26 12 12 12
|
|
nkpt 1
|
|
nstep 1
|
|
nsym1 2
|
|
nsym2 4
|
|
nsym3 8
|
|
nsym4 8
|
|
nsym5 16
|
|
nsym6 16
|
|
nsym7 12
|
|
nsym8 24
|
|
nsym9 48
|
|
nsym10 48
|
|
nsym11 4
|
|
nsym12 4
|
|
nsym13 4
|
|
nsym14 4
|
|
nsym15 4
|
|
nsym16 8
|
|
nsym17 8
|
|
nsym18 8
|
|
nsym19 8
|
|
nsym20 8
|
|
nsym21 16
|
|
nsym22 48
|
|
nsym23 48
|
|
nsym24 12
|
|
nsym25 12
|
|
nsym26 12
|
|
ntypat 1
|
|
occ 2.000000
|
|
optforces 1
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
6.1232339957E-17 8.7488663526E-02 9.9616551524E-01
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
8.7155742748E-02 5.5895589888E-17 9.9619469809E-01
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim7 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
rprim10 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
1.7364817767E-01 1.8950373248E-01 9.6640294172E-01
|
|
rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
|
|
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 9.8480775301E-01 0.0000000000E+00
|
|
1.7364817767E-01 -1.1911911944E-01 9.7757707920E-01
|
|
rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
-8.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 -3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 -4.0000000000E+00
|
|
rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 -4.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 4.0000000000E+00
|
|
rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim24 9.4587530655E-01 0.0000000000E+00 3.2453028279E-01
|
|
-4.7293765328E-01 8.1915204429E-01 3.2453028279E-01
|
|
-4.7293765328E-01 -8.1915204429E-01 3.2453028279E-01
|
|
rprim25 9.8977154360E-01 0.0000000000E+00 1.4266145757E-01
|
|
-4.9488577180E-01 8.5716730070E-01 1.4266145757E-01
|
|
-4.9488577180E-01 -8.5716730070E-01 1.4266145757E-01
|
|
rprim26 8.5133453775E-01 0.0000000000E+00 5.2462320272E-01
|
|
-4.2566726887E-01 7.3727733681E-01 5.2462320272E-01
|
|
-4.2566726887E-01 -7.3727733681E-01 5.2462320272E-01
|
|
spgroup1 2
|
|
spgroup2 10
|
|
spgroup3 47
|
|
spgroup4 47
|
|
spgroup5 123
|
|
spgroup6 123
|
|
spgroup7 166
|
|
spgroup8 191
|
|
spgroup9 221
|
|
spgroup10 221
|
|
spgroup11 12
|
|
spgroup12 12
|
|
spgroup13 12
|
|
spgroup14 12
|
|
spgroup15 12
|
|
spgroup16 65
|
|
spgroup17 65
|
|
spgroup18 65
|
|
spgroup19 71
|
|
spgroup20 69
|
|
spgroup21 139
|
|
spgroup22 229
|
|
spgroup23 225
|
|
spgroup24 166
|
|
spgroup25 166
|
|
spgroup26 166
|
|
strten1 3.8334403864E-04 3.3955498344E-04 2.4362444966E-04
|
|
2.3932673491E-06 -1.4834645946E-06 1.8653447899E-06
|
|
strten2 3.8182329197E-04 3.3496584573E-04 2.4553453891E-04
|
|
0.0000000000E+00 -2.2172011358E-06 0.0000000000E+00
|
|
strten3 3.8025715254E-04 3.3467284104E-04 2.3809703536E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 3.8025715254E-04 3.3467284104E-04 2.3809703536E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 4.4113374279E-04 4.4113374279E-04 2.5384443997E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 4.4113374279E-04 4.4113374279E-04 2.5384443997E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 5.8117227347E-04 5.8117227347E-04 5.8217595529E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten8 5.5798435754E-04 5.5798435754E-04 2.6784962451E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 5.7123132514E-04 5.7123132514E-04 5.7123132514E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 5.7123132514E-04 5.7123132514E-04 5.7123132514E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 4.6160835172E-04 4.6175201866E-04 3.0929484229E-04
|
|
-4.4189960096E-07 -4.0492638014E-07 8.2106032810E-07
|
|
strten12 3.8646412248E-04 3.3468650239E-04 2.4266635155E-04
|
|
0.0000000000E+00 -5.1495265365E-07 0.0000000000E+00
|
|
strten13 7.2752622965E-04 6.3847767987E-04 1.2709409553E-04
|
|
0.0000000000E+00 -4.8288011426E-06 0.0000000000E+00
|
|
strten14 7.2738258296E-04 6.3837668200E-04 1.2664047900E-04
|
|
0.0000000000E+00 -4.8629796820E-06 0.0000000000E+00
|
|
strten15 3.1923348383E-04 4.5734554683E-04 4.5635773742E-04
|
|
-4.0533368729E-06 2.8089852098E-05 2.4874832070E-05
|
|
strten16 5.4486865819E-04 8.2055684770E-04 4.0203335418E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten17 5.4482476842E-04 8.2047759497E-04 4.0224867214E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten18 5.4482930380E-04 8.2049239804E-04 4.0224340751E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten19 -1.2815128328E-03 2.5347968682E-03 2.0625145506E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
strten20 -9.0497719717E-03 -9.3127915879E-03 -3.2704891622E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 -1.8696797901E-03 -1.8696797901E-03 1.1792752560E-03
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 8.7480670258E-04 8.7480670258E-04 8.7480670258E-04
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
strten23 1.5115601751E-03 1.5115601751E-03 1.5115601751E-03
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
strten24 8.7041751807E-04 8.7041751807E-04 8.5224562650E-04
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
strten25 2.6339321591E-03 2.6339321591E-03 -5.5346093133E-03
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
strten26 5.7926187327E-04 5.7926187327E-04 5.8299698639E-04
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|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
symafm1 1 1
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|
symafm2 1 1 1 1
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|
symafm3 1 1 1 1 1 1 1 1
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|
symafm4 1 1 1 1 1 1 1 1
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|
symafm5 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1
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|
symafm6 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1
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|
symafm7 1 1 1 1 1 1 1 1 1 1
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|
1 1
|
|
symafm8 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1
|
|
symafm9 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1
|
|
symafm10 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1
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|
symafm11 1 1 1 1
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|
symafm12 1 1 1 1
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|
symafm13 1 1 1 1
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|
symafm14 1 1 1 1
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|
symafm15 1 1 1 1
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|
symafm16 1 1 1 1 1 1 1 1
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|
symafm17 1 1 1 1 1 1 1 1
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|
symafm18 1 1 1 1 1 1 1 1
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|
symafm19 1 1 1 1 1 1 1 1
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|
symafm20 1 1 1 1 1 1 1 1
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|
symafm21 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1
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|
symafm22 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1
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|
symafm23 1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1 1 1
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|
1 1 1 1 1 1 1 1
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|
symafm24 1 1 1 1 1 1 1 1 1 1
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|
1 1
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|
symafm25 1 1 1 1 1 1 1 1 1 1
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|
1 1
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|
symafm26 1 1 1 1 1 1 1 1 1 1
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|
1 1
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symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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symrel6 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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symrel8 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
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-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
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-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
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1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
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0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
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|
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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symrel9 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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symrel10 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
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0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
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0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
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0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
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0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
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0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
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0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
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symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 1 0 0 0 -1 1 0 0 1 -1 0 0 0 1
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symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 1 0 0 1 0 0 0 -1 1 -1 0 0 -1 0 0 0 1
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symrel14 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 1 0 0 1 0 0 4 -1 1 -1 0 0 -1 0 0 -4 1
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symrel15 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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symrel16 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 -1 0 0 -1 0 0 0 -1 -1 1 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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-1 1 0 0 1 0 0 0 -1 1 -1 0 0 -1 0 0 0 1
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symrel17 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
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-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
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symrel18 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
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-1 0 0 0 -1 0 2 2 1 1 0 0 0 1 0 -2 -2 -1
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0 1 0 1 0 0 -2 -2 -1 0 -1 0 -1 0 0 2 2 1
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symrel19 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
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-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
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0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
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symrel20 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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-1 1 1 0 1 0 0 0 1 1 -1 -1 0 -1 0 0 0 -1
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1 -1 -1 1 -1 0 1 0 -1 -1 1 1 -1 1 0 -1 0 1
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1 -1 -1 0 0 -1 0 -1 0 -1 1 1 0 0 1 0 1 0
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-1 1 1 -1 0 1 -1 1 0 1 -1 -1 1 0 -1 1 -1 0
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symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
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0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
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0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
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1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
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0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
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-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
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0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
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1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
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0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
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-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
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1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
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-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
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0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
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symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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symrel24 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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symrel25 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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symrel26 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons16 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons17 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons19 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons26 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
toldff 1.00000000E-08
|
|
typat 1
|
|
znucl 12.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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= 11.7 wall= 11.8
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 26 WARNINGs and 51 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 11.7 wall= 11.8
|