mirror of https://github.com/abinit/abinit.git
48740 lines
2.7 MiB
48740 lines
2.7 MiB
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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 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t34/t34.abi
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- output file -> t34.abo
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- root for input files -> t34i
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- root for output files -> t34o
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DATASET 11 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 12 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 21 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 22 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 31 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 31.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 32 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 32.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 41 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 41.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 42 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 42.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 51 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 51.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 52 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 52.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 61 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 61.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 62 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 62.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 71 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 71.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 72 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 72.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 81 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 81.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 82 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 82.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 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 = 8 mffmem = 1 mkmem = 3
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mpw = 98 nfft = 3375 nkpt = 3
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================================================================================
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P This job should need less than 1.217 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 91 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 91.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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|
natom = 2 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 = 5 mffmem = 1 mkmem = 1
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mpw = 54 nfft = 3375 nkpt = 1
|
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================================================================================
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P This job should need less than 1.584 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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================================================================================
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DATASET 92 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 92.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
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|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
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|
================================================================================
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DATASET 101 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 101.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
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|
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|
DATASET 102 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 102.
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|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
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|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
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|
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DATASET 111 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 111.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 112 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 112.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
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|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 121 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 121.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 122 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 122.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 131 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 131.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 132 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 132.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 141 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 141.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 142 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 142.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 151 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 151.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 152 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 152.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 161 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 161.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 162 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 162.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 171 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 171.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 172 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 172.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 181 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 181.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 182 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 182.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 191 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 191.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 192 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 192.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 201 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 201.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 202 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 202.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 211 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 211.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 212 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 212.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 221 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 221.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 222 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 222.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 231 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 231.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 232 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 232.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 241 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 241.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 242 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 242.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 251 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 251.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 252 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 252.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 261 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 261.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 262 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 262.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 271 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 271.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 272 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 272.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 281 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 281.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 282 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 282.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 291 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 291.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 292 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 292.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 301 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 301.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 302 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 302.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 311 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 311.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 312 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 312.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 321 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 321.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 322 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 322.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 331 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 331.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 332 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 332.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 341 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 341.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 342 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 342.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 351 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 351.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 352 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 352.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 361 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 361.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 362 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 362.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 371 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 371.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 372 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 372.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 381 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 381.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 382 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 382.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 391 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 391.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 392 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 392.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 401 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 401.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 402 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 402.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 411 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 411.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 412 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 412.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 421 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 421.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 422 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 422.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 431 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 431.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 432 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 432.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 441 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 441.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 442 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 442.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 451 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 451.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 452 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 452.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 461 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 461.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 462 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 462.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 471 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 471.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 472 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 472.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 481 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 481.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 482 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 482.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 491 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 491.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 492 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 492.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 501 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 501.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 502 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 502.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 511 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 511.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 512 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 512.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 521 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 521.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 522 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 522.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 531 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 531.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 532 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 532.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 541 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 541.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 542 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 542.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 551 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 551.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 552 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 552.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 561 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 561.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 562 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 562.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 571 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 571.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 572 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 572.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 581 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 581.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 582 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 582.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 591 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 591.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 592 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 592.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 601 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 601.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 602 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 602.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 611 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 611.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 612 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 612.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 621 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 621.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 622 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 622.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 631 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 631.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 632 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 632.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 641 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 641.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 642 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 642.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 651 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 651.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 652 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 652.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 661 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 661.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 662 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 662.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 671 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 671.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 672 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 672.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 681 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 681.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 682 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 682.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 691 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 691.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 692 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 692.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 701 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 701.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 702 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 702.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 711 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 711.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 712 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 712.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 721 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 721.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 722 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 722.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 731 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 731.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 732 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 732.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 741 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 741.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 742 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 742.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 751 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 751.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 752 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 752.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 761 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 761.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 762 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 762.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 771 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 771.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 772 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 772.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 781 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 781.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 782 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 782.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 791 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 791.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 792 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 792.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 801 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 801.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 802 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 802.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 811 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 811.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 812 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 812.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 821 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 821.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 822 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 822.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 831 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 831.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 832 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 832.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 841 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 841.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 842 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 842.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 851 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 851.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 852 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 852.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 861 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 861.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 862 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 862.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 871 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 871.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 872 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 872.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 881 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 881.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 882 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 882.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 891 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 891.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 892 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 892.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 901 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 901.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 902 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 902.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 911 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 911.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 912 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 912.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 921 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 921.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 922 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 922.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 931 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 931.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 932 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 932.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 941 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 941.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 942 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 942.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 951 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 951.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 952 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 952.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 961 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 961.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 962 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 962.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 971 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 971.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 972 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 972.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 981 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 981.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 982 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 982.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 991 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 991.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 992 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 992.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 1001 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1001.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 1002 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1002.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 1011 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1011.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 1012 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1012.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 1021 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1021.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 5 mffmem = 1 mkmem = 1
|
|
mpw = 54 nfft = 3375 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.584 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 1022 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1022.
|
|
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
|
|
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 3
|
|
mpw = 98 nfft = 3375 nkpt = 3
|
|
================================================================================
|
|
P This job should need less than 1.217 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
chksymtnons 0
|
|
diemac 1.20000000E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
enunit11 0
|
|
enunit12 1
|
|
enunit21 0
|
|
enunit22 1
|
|
enunit31 0
|
|
enunit32 1
|
|
enunit41 0
|
|
enunit42 1
|
|
enunit51 0
|
|
enunit52 1
|
|
enunit61 0
|
|
enunit62 1
|
|
enunit71 0
|
|
enunit72 1
|
|
enunit81 0
|
|
enunit82 1
|
|
enunit91 0
|
|
enunit92 1
|
|
enunit101 0
|
|
enunit102 1
|
|
enunit111 0
|
|
enunit112 1
|
|
enunit121 0
|
|
enunit122 1
|
|
enunit131 0
|
|
enunit132 1
|
|
enunit141 0
|
|
enunit142 1
|
|
enunit151 0
|
|
enunit152 1
|
|
enunit161 0
|
|
enunit162 1
|
|
enunit171 0
|
|
enunit172 1
|
|
enunit181 0
|
|
enunit182 1
|
|
enunit191 0
|
|
enunit192 1
|
|
enunit201 0
|
|
enunit202 1
|
|
enunit211 0
|
|
enunit212 1
|
|
enunit221 0
|
|
enunit222 1
|
|
enunit231 0
|
|
enunit232 1
|
|
enunit241 0
|
|
enunit242 1
|
|
enunit251 0
|
|
enunit252 1
|
|
enunit261 0
|
|
enunit262 1
|
|
enunit271 0
|
|
enunit272 1
|
|
enunit281 0
|
|
enunit282 1
|
|
enunit291 0
|
|
enunit292 1
|
|
enunit301 0
|
|
enunit302 1
|
|
enunit311 0
|
|
enunit312 1
|
|
enunit321 0
|
|
enunit322 1
|
|
enunit331 0
|
|
enunit332 1
|
|
enunit341 0
|
|
enunit342 1
|
|
enunit351 0
|
|
enunit352 1
|
|
enunit361 0
|
|
enunit362 1
|
|
enunit371 0
|
|
enunit372 1
|
|
enunit381 0
|
|
enunit382 1
|
|
enunit391 0
|
|
enunit392 1
|
|
enunit401 0
|
|
enunit402 1
|
|
enunit411 0
|
|
enunit412 1
|
|
enunit421 0
|
|
enunit422 1
|
|
enunit431 0
|
|
enunit432 1
|
|
enunit441 0
|
|
enunit442 1
|
|
enunit451 0
|
|
enunit452 1
|
|
enunit461 0
|
|
enunit462 1
|
|
enunit471 0
|
|
enunit472 1
|
|
enunit481 0
|
|
enunit482 1
|
|
enunit491 0
|
|
enunit492 1
|
|
enunit501 0
|
|
enunit502 1
|
|
enunit511 0
|
|
enunit512 1
|
|
enunit521 0
|
|
enunit522 1
|
|
enunit531 0
|
|
enunit532 1
|
|
enunit541 0
|
|
enunit542 1
|
|
enunit551 0
|
|
enunit552 1
|
|
enunit561 0
|
|
enunit562 1
|
|
enunit571 0
|
|
enunit572 1
|
|
enunit581 0
|
|
enunit582 1
|
|
enunit591 0
|
|
enunit592 1
|
|
enunit601 0
|
|
enunit602 1
|
|
enunit611 0
|
|
enunit612 1
|
|
enunit621 0
|
|
enunit622 1
|
|
enunit631 0
|
|
enunit632 1
|
|
enunit641 0
|
|
enunit642 1
|
|
enunit651 0
|
|
enunit652 1
|
|
enunit661 0
|
|
enunit662 1
|
|
enunit671 0
|
|
enunit672 1
|
|
enunit681 0
|
|
enunit682 1
|
|
enunit691 0
|
|
enunit692 1
|
|
enunit701 0
|
|
enunit702 1
|
|
enunit711 0
|
|
enunit712 1
|
|
enunit721 0
|
|
enunit722 1
|
|
enunit731 0
|
|
enunit732 1
|
|
enunit741 0
|
|
enunit742 1
|
|
enunit751 0
|
|
enunit752 1
|
|
enunit761 0
|
|
enunit762 1
|
|
enunit771 0
|
|
enunit772 1
|
|
enunit781 0
|
|
enunit782 1
|
|
enunit791 0
|
|
enunit792 1
|
|
enunit801 0
|
|
enunit802 1
|
|
enunit811 0
|
|
enunit812 1
|
|
enunit821 0
|
|
enunit822 1
|
|
enunit831 0
|
|
enunit832 1
|
|
enunit841 0
|
|
enunit842 1
|
|
enunit851 0
|
|
enunit852 1
|
|
enunit861 0
|
|
enunit862 1
|
|
enunit871 0
|
|
enunit872 1
|
|
enunit881 0
|
|
enunit882 1
|
|
enunit891 0
|
|
enunit892 1
|
|
enunit901 0
|
|
enunit902 1
|
|
enunit911 0
|
|
enunit912 1
|
|
enunit921 0
|
|
enunit922 1
|
|
enunit931 0
|
|
enunit932 1
|
|
enunit941 0
|
|
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|
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|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
|
iscf972 -2
|
|
iscf981 7
|
|
iscf982 -2
|
|
iscf991 7
|
|
iscf992 -2
|
|
iscf1001 7
|
|
iscf1002 -2
|
|
iscf1011 7
|
|
iscf1012 -2
|
|
iscf1021 7
|
|
iscf1022 -2
|
|
istwfk11 3
|
|
istwfk12 3 0 2
|
|
istwfk21 3
|
|
istwfk22 3 0 2
|
|
istwfk31 3
|
|
istwfk32 3 0 2
|
|
istwfk41 3
|
|
istwfk42 3 0 2
|
|
istwfk51 3
|
|
istwfk52 3 0 2
|
|
istwfk61 3
|
|
istwfk62 3 0 2
|
|
istwfk71 3
|
|
istwfk72 3 0 2
|
|
istwfk81 3
|
|
istwfk82 3 0 2
|
|
istwfk91 3
|
|
istwfk92 3 0 2
|
|
istwfk101 3
|
|
istwfk102 3 0 2
|
|
istwfk111 3
|
|
istwfk112 3 0 2
|
|
istwfk121 3
|
|
istwfk122 3 0 2
|
|
istwfk131 3
|
|
istwfk132 3 0 2
|
|
istwfk141 3
|
|
istwfk142 3 0 2
|
|
istwfk151 3
|
|
istwfk152 3 0 2
|
|
istwfk161 3
|
|
istwfk162 3 0 2
|
|
istwfk171 3
|
|
istwfk172 3 0 2
|
|
istwfk181 3
|
|
istwfk182 3 0 2
|
|
istwfk191 3
|
|
istwfk192 3 0 2
|
|
istwfk201 3
|
|
istwfk202 3 0 2
|
|
istwfk211 3
|
|
istwfk212 3 0 2
|
|
istwfk221 3
|
|
istwfk222 3 0 2
|
|
istwfk231 3
|
|
istwfk232 3 0 2
|
|
istwfk241 3
|
|
istwfk242 3 0 2
|
|
istwfk251 3
|
|
istwfk252 3 0 2
|
|
istwfk261 3
|
|
istwfk262 3 0 2
|
|
istwfk271 3
|
|
istwfk272 3 0 2
|
|
istwfk281 3
|
|
istwfk282 3 0 2
|
|
istwfk291 3
|
|
istwfk292 3 0 2
|
|
istwfk301 3
|
|
istwfk302 3 0 2
|
|
istwfk311 3
|
|
istwfk312 3 0 2
|
|
istwfk321 3
|
|
istwfk322 3 0 2
|
|
istwfk331 3
|
|
istwfk332 3 0 2
|
|
istwfk341 3
|
|
istwfk342 3 0 2
|
|
istwfk351 3
|
|
istwfk352 3 0 2
|
|
istwfk361 3
|
|
istwfk362 3 0 2
|
|
istwfk371 3
|
|
istwfk372 3 0 2
|
|
istwfk381 3
|
|
istwfk382 3 0 2
|
|
istwfk391 3
|
|
istwfk392 3 0 2
|
|
istwfk401 3
|
|
istwfk402 3 0 2
|
|
istwfk411 3
|
|
istwfk412 3 0 2
|
|
istwfk421 3
|
|
istwfk422 3 0 2
|
|
istwfk431 3
|
|
istwfk432 3 0 2
|
|
istwfk441 3
|
|
istwfk442 3 0 2
|
|
istwfk451 3
|
|
istwfk452 3 0 2
|
|
istwfk461 3
|
|
istwfk462 3 0 2
|
|
istwfk471 3
|
|
istwfk472 3 0 2
|
|
istwfk481 3
|
|
istwfk482 3 0 2
|
|
istwfk491 3
|
|
istwfk492 3 0 2
|
|
istwfk501 3
|
|
istwfk502 3 0 2
|
|
istwfk511 3
|
|
istwfk512 3 0 2
|
|
istwfk521 3
|
|
istwfk522 3 0 2
|
|
istwfk531 3
|
|
istwfk532 3 0 2
|
|
istwfk541 3
|
|
istwfk542 3 0 2
|
|
istwfk551 3
|
|
istwfk552 3 0 2
|
|
istwfk561 3
|
|
istwfk562 3 0 2
|
|
istwfk571 3
|
|
istwfk572 3 0 2
|
|
istwfk581 3
|
|
istwfk582 3 0 2
|
|
istwfk591 3
|
|
istwfk592 3 0 2
|
|
istwfk601 3
|
|
istwfk602 3 0 2
|
|
istwfk611 3
|
|
istwfk612 3 0 2
|
|
istwfk621 3
|
|
istwfk622 3 0 2
|
|
istwfk631 3
|
|
istwfk632 3 0 2
|
|
istwfk641 3
|
|
istwfk642 3 0 2
|
|
istwfk651 3
|
|
istwfk652 3 0 2
|
|
istwfk661 3
|
|
istwfk662 3 0 2
|
|
istwfk671 3
|
|
istwfk672 3 0 2
|
|
istwfk681 3
|
|
istwfk682 3 0 2
|
|
istwfk691 3
|
|
istwfk692 3 0 2
|
|
istwfk701 3
|
|
istwfk702 3 0 2
|
|
istwfk711 3
|
|
istwfk712 3 0 2
|
|
istwfk721 3
|
|
istwfk722 3 0 2
|
|
istwfk731 3
|
|
istwfk732 3 0 2
|
|
istwfk741 3
|
|
istwfk742 3 0 2
|
|
istwfk751 3
|
|
istwfk752 3 0 2
|
|
istwfk761 3
|
|
istwfk762 3 0 2
|
|
istwfk771 3
|
|
istwfk772 3 0 2
|
|
istwfk781 3
|
|
istwfk782 3 0 2
|
|
istwfk791 3
|
|
istwfk792 3 0 2
|
|
istwfk801 3
|
|
istwfk802 3 0 2
|
|
istwfk811 3
|
|
istwfk812 3 0 2
|
|
istwfk821 3
|
|
istwfk822 3 0 2
|
|
istwfk831 3
|
|
istwfk832 3 0 2
|
|
istwfk841 3
|
|
istwfk842 3 0 2
|
|
istwfk851 3
|
|
istwfk852 3 0 2
|
|
istwfk861 3
|
|
istwfk862 3 0 2
|
|
istwfk871 3
|
|
istwfk872 3 0 2
|
|
istwfk881 3
|
|
istwfk882 3 0 2
|
|
istwfk891 3
|
|
istwfk892 3 0 2
|
|
istwfk901 3
|
|
istwfk902 3 0 2
|
|
istwfk911 3
|
|
istwfk912 3 0 2
|
|
istwfk921 3
|
|
istwfk922 3 0 2
|
|
istwfk931 3
|
|
istwfk932 3 0 2
|
|
istwfk941 3
|
|
istwfk942 3 0 2
|
|
istwfk951 3
|
|
istwfk952 3 0 2
|
|
istwfk961 3
|
|
istwfk962 3 0 2
|
|
istwfk971 3
|
|
istwfk972 3 0 2
|
|
istwfk981 3
|
|
istwfk982 3 0 2
|
|
istwfk991 3
|
|
istwfk992 3 0 2
|
|
istwfk1001 3
|
|
istwfk1002 3 0 2
|
|
istwfk1011 3
|
|
istwfk1012 3 0 2
|
|
istwfk1021 3
|
|
istwfk1022 3 0 2
|
|
jdtset 11 12 21 22 31 32 41 42 51 52
|
|
61 62 71 72 81 82 91 92 101 102
|
|
111 112 121 122 131 132 141 142 151 152
|
|
161 162 171 172 181 182 191 192 201 202
|
|
211 212 221 222 231 232 241 242 251 252
|
|
261 262 271 272 281 282 291 292 301 302
|
|
311 312 321 322 331 332 341 342 351 352
|
|
361 362 371 372 381 382 391 392 401 402
|
|
411 412 421 422 431 432 441 442 451 452
|
|
461 462 471 472 481 482 491 492 501 502
|
|
511 512 521 522 531 532 541 542 551 552
|
|
561 562 571 572 581 582 591 592 601 602
|
|
611 612 621 622 631 632 641 642 651 652
|
|
661 662 671 672 681 682 691 692 701 702
|
|
711 712 721 722 731 732 741 742 751 752
|
|
761 762 771 772 781 782 791 792 801 802
|
|
811 812 821 822 831 832 841 842 851 852
|
|
861 862 871 872 881 882 891 892 901 902
|
|
911 912 921 922 931 932 941 942 951 952
|
|
961 962 971 972 981 982 991 992 1001 1002
|
|
1011 1012 1021 1022
|
|
kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt21 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt31 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt41 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt51 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt52 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt61 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt62 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt71 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt72 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt81 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt82 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt91 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt92 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt101 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt102 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt111 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt112 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt121 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt122 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt131 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt132 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt141 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt142 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt151 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt152 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt161 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt162 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt171 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt172 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt181 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt182 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt191 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt192 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt201 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt202 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt211 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt212 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt221 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt222 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt231 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt232 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt241 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt242 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt251 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt252 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt261 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt262 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt271 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt272 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt281 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt282 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt291 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt292 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt301 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt302 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt311 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt312 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt321 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt322 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt331 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt332 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt341 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt342 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt351 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt352 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt361 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt362 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt371 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt372 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt381 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt382 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt391 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt392 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt401 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt402 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt411 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt412 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt421 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt422 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt431 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt432 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt441 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt442 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt451 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt452 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt461 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt462 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt471 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt472 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt481 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt482 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt491 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt492 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt501 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt502 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt511 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt512 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt521 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt522 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt531 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt532 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt541 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt542 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt551 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt552 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt561 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt562 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt571 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt572 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt581 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt582 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt591 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt592 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt601 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt602 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt611 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt612 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt621 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt622 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt631 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt632 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt641 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt642 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt651 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt652 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt661 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt662 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt671 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt672 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt681 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt682 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt691 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt692 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt701 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt702 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt711 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt712 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt721 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt722 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt731 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt732 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt741 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt742 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt751 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt752 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt761 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt762 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt771 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt772 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt781 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt782 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt791 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt792 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt801 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt802 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt811 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt812 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt821 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt822 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt831 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt832 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt841 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt842 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt851 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt852 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt861 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt862 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt871 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt872 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt881 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt882 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt891 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt892 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt901 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt902 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt911 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt912 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt921 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt922 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt931 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt932 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt941 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt942 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt951 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt952 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt961 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt962 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt971 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt972 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt981 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt982 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt991 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt992 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt1001 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt1002 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt1011 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt1012 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt1021 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt1022 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptopt11 1
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kptopt12 -1
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kptopt21 1
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kptopt22 -1
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kptopt31 1
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kptopt32 -1
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kptopt41 1
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kptopt42 -1
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kptopt51 1
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kptopt52 -1
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kptopt61 1
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kptopt62 -1
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kptopt71 1
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kptopt72 -1
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kptopt81 1
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kptopt82 -1
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kptopt91 1
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kptopt92 -1
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kptopt101 1
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kptopt102 -1
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kptopt111 1
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kptopt112 -1
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kptopt121 1
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kptopt122 -1
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kptopt131 1
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kptopt141 1
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kptopt142 -1
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kptopt151 1
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kptopt152 -1
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kptopt161 1
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kptopt162 -1
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kptopt171 1
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kptopt172 -1
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kptopt181 1
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kptopt182 -1
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kptopt191 1
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kptopt192 -1
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kptopt201 1
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kptopt202 -1
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kptopt211 1
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kptopt212 -1
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kptopt221 1
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kptopt222 -1
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kptopt231 1
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kptopt232 -1
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kptopt241 1
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kptopt242 -1
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kptopt251 1
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kptopt252 -1
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kptopt261 1
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kptopt262 -1
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kptopt271 1
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kptopt272 -1
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kptopt281 1
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kptopt282 -1
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kptopt291 1
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kptopt292 -1
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kptopt301 1
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kptopt302 -1
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kptopt311 1
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kptopt312 -1
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kptopt321 1
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kptopt322 -1
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kptopt331 1
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kptopt332 -1
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kptopt341 1
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kptopt342 -1
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kptopt351 1
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kptopt352 -1
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kptopt361 1
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kptopt362 -1
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kptopt371 1
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kptopt372 -1
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kptopt381 1
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kptopt382 -1
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kptopt391 1
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kptopt392 -1
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kptopt401 1
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kptopt402 -1
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kptopt411 1
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kptopt412 -1
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kptopt421 1
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kptopt422 -1
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kptopt431 1
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kptopt432 -1
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kptopt441 1
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kptopt442 -1
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kptopt451 1
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kptopt452 -1
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kptopt461 1
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kptopt462 -1
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kptopt471 1
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kptopt472 -1
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kptopt481 1
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kptopt482 -1
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kptopt491 1
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kptopt492 -1
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kptopt501 1
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kptopt502 -1
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kptopt511 1
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kptopt512 -1
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kptopt521 1
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kptopt522 -1
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kptopt531 1
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kptopt532 -1
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kptopt541 1
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kptopt542 -1
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kptopt551 1
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kptopt552 -1
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kptopt561 1
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kptopt562 -1
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kptopt571 1
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kptopt572 -1
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kptopt581 1
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kptopt582 -1
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kptopt591 1
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|
kptopt592 -1
|
|
kptopt601 1
|
|
kptopt602 -1
|
|
kptopt611 1
|
|
kptopt612 -1
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|
kptopt621 1
|
|
kptopt622 -1
|
|
kptopt631 1
|
|
kptopt632 -1
|
|
kptopt641 1
|
|
kptopt642 -1
|
|
kptopt651 1
|
|
kptopt652 -1
|
|
kptopt661 1
|
|
kptopt662 -1
|
|
kptopt671 1
|
|
kptopt672 -1
|
|
kptopt681 1
|
|
kptopt682 -1
|
|
kptopt691 1
|
|
kptopt692 -1
|
|
kptopt701 1
|
|
kptopt702 -1
|
|
kptopt711 1
|
|
kptopt712 -1
|
|
kptopt721 1
|
|
kptopt722 -1
|
|
kptopt731 1
|
|
kptopt732 -1
|
|
kptopt741 1
|
|
kptopt742 -1
|
|
kptopt751 1
|
|
kptopt752 -1
|
|
kptopt761 1
|
|
kptopt762 -1
|
|
kptopt771 1
|
|
kptopt772 -1
|
|
kptopt781 1
|
|
kptopt782 -1
|
|
kptopt791 1
|
|
kptopt792 -1
|
|
kptopt801 1
|
|
kptopt802 -1
|
|
kptopt811 1
|
|
kptopt812 -1
|
|
kptopt821 1
|
|
kptopt822 -1
|
|
kptopt831 1
|
|
kptopt832 -1
|
|
kptopt841 1
|
|
kptopt842 -1
|
|
kptopt851 1
|
|
kptopt852 -1
|
|
kptopt861 1
|
|
kptopt862 -1
|
|
kptopt871 1
|
|
kptopt872 -1
|
|
kptopt881 1
|
|
kptopt882 -1
|
|
kptopt891 1
|
|
kptopt892 -1
|
|
kptopt901 1
|
|
kptopt902 -1
|
|
kptopt911 1
|
|
kptopt912 -1
|
|
kptopt921 1
|
|
kptopt922 -1
|
|
kptopt931 1
|
|
kptopt932 -1
|
|
kptopt941 1
|
|
kptopt942 -1
|
|
kptopt951 1
|
|
kptopt952 -1
|
|
kptopt961 1
|
|
kptopt962 -1
|
|
kptopt971 1
|
|
kptopt972 -1
|
|
kptopt981 1
|
|
kptopt982 -1
|
|
kptopt991 1
|
|
kptopt992 -1
|
|
kptopt1001 1
|
|
kptopt1002 -1
|
|
kptopt1011 1
|
|
kptopt1012 -1
|
|
kptopt1021 1
|
|
kptopt1022 -1
|
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kptrlatt 1 -1 1 -1 1 1 -1 -1 1
|
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kptrlen11 1.02170000E+01
|
|
kptrlen12 3.00000000E+01
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kptrlen21 1.02170000E+01
|
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kptrlen22 3.00000000E+01
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kptrlen31 1.02170000E+01
|
|
kptrlen32 3.00000000E+01
|
|
kptrlen41 1.02170000E+01
|
|
kptrlen42 3.00000000E+01
|
|
kptrlen51 1.02170000E+01
|
|
kptrlen52 3.00000000E+01
|
|
kptrlen61 1.02170000E+01
|
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kptrlen62 3.00000000E+01
|
|
kptrlen71 1.02170000E+01
|
|
kptrlen72 3.00000000E+01
|
|
kptrlen81 1.02170000E+01
|
|
kptrlen82 3.00000000E+01
|
|
kptrlen91 1.02170000E+01
|
|
kptrlen92 3.00000000E+01
|
|
kptrlen101 1.02170000E+01
|
|
kptrlen102 3.00000000E+01
|
|
kptrlen111 1.02170000E+01
|
|
kptrlen112 3.00000000E+01
|
|
kptrlen121 1.02170000E+01
|
|
kptrlen122 3.00000000E+01
|
|
kptrlen131 1.02170000E+01
|
|
kptrlen132 3.00000000E+01
|
|
kptrlen141 1.02170000E+01
|
|
kptrlen142 3.00000000E+01
|
|
kptrlen151 1.02170000E+01
|
|
kptrlen152 3.00000000E+01
|
|
kptrlen161 1.02170000E+01
|
|
kptrlen162 3.00000000E+01
|
|
kptrlen171 1.02170000E+01
|
|
kptrlen172 3.00000000E+01
|
|
kptrlen181 1.02170000E+01
|
|
kptrlen182 3.00000000E+01
|
|
kptrlen191 1.02170000E+01
|
|
kptrlen192 3.00000000E+01
|
|
kptrlen201 1.02170000E+01
|
|
kptrlen202 3.00000000E+01
|
|
kptrlen211 1.02170000E+01
|
|
kptrlen212 3.00000000E+01
|
|
kptrlen221 1.02170000E+01
|
|
kptrlen222 3.00000000E+01
|
|
kptrlen231 1.02170000E+01
|
|
kptrlen232 3.00000000E+01
|
|
kptrlen241 1.02170000E+01
|
|
kptrlen242 3.00000000E+01
|
|
kptrlen251 1.02170000E+01
|
|
kptrlen252 3.00000000E+01
|
|
kptrlen261 1.02170000E+01
|
|
kptrlen262 3.00000000E+01
|
|
kptrlen271 1.02170000E+01
|
|
kptrlen272 3.00000000E+01
|
|
kptrlen281 1.02170000E+01
|
|
kptrlen282 3.00000000E+01
|
|
kptrlen291 1.02170000E+01
|
|
kptrlen292 3.00000000E+01
|
|
kptrlen301 1.02170000E+01
|
|
kptrlen302 3.00000000E+01
|
|
kptrlen311 1.02170000E+01
|
|
kptrlen312 3.00000000E+01
|
|
kptrlen321 1.02170000E+01
|
|
kptrlen322 3.00000000E+01
|
|
kptrlen331 1.02170000E+01
|
|
kptrlen332 3.00000000E+01
|
|
kptrlen341 1.02170000E+01
|
|
kptrlen342 3.00000000E+01
|
|
kptrlen351 1.02170000E+01
|
|
kptrlen352 3.00000000E+01
|
|
kptrlen361 1.02170000E+01
|
|
kptrlen362 3.00000000E+01
|
|
kptrlen371 1.02170000E+01
|
|
kptrlen372 3.00000000E+01
|
|
kptrlen381 1.02170000E+01
|
|
kptrlen382 3.00000000E+01
|
|
kptrlen391 1.02170000E+01
|
|
kptrlen392 3.00000000E+01
|
|
kptrlen401 1.02170000E+01
|
|
kptrlen402 3.00000000E+01
|
|
kptrlen411 1.02170000E+01
|
|
kptrlen412 3.00000000E+01
|
|
kptrlen421 1.02170000E+01
|
|
kptrlen422 3.00000000E+01
|
|
kptrlen431 1.02170000E+01
|
|
kptrlen432 3.00000000E+01
|
|
kptrlen441 1.02170000E+01
|
|
kptrlen442 3.00000000E+01
|
|
kptrlen451 1.02170000E+01
|
|
kptrlen452 3.00000000E+01
|
|
kptrlen461 1.02170000E+01
|
|
kptrlen462 3.00000000E+01
|
|
kptrlen471 1.02170000E+01
|
|
kptrlen472 3.00000000E+01
|
|
kptrlen481 1.02170000E+01
|
|
kptrlen482 3.00000000E+01
|
|
kptrlen491 1.02170000E+01
|
|
kptrlen492 3.00000000E+01
|
|
kptrlen501 1.02170000E+01
|
|
kptrlen502 3.00000000E+01
|
|
kptrlen511 1.02170000E+01
|
|
kptrlen512 3.00000000E+01
|
|
kptrlen521 1.02170000E+01
|
|
kptrlen522 3.00000000E+01
|
|
kptrlen531 1.02170000E+01
|
|
kptrlen532 3.00000000E+01
|
|
kptrlen541 1.02170000E+01
|
|
kptrlen542 3.00000000E+01
|
|
kptrlen551 1.02170000E+01
|
|
kptrlen552 3.00000000E+01
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|
kptrlen561 1.02170000E+01
|
|
kptrlen562 3.00000000E+01
|
|
kptrlen571 1.02170000E+01
|
|
kptrlen572 3.00000000E+01
|
|
kptrlen581 1.02170000E+01
|
|
kptrlen582 3.00000000E+01
|
|
kptrlen591 1.02170000E+01
|
|
kptrlen592 3.00000000E+01
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|
kptrlen601 1.02170000E+01
|
|
kptrlen602 3.00000000E+01
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|
kptrlen611 1.02170000E+01
|
|
kptrlen612 3.00000000E+01
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|
kptrlen621 1.02170000E+01
|
|
kptrlen622 3.00000000E+01
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|
kptrlen631 1.02170000E+01
|
|
kptrlen632 3.00000000E+01
|
|
kptrlen641 1.02170000E+01
|
|
kptrlen642 3.00000000E+01
|
|
kptrlen651 1.02170000E+01
|
|
kptrlen652 3.00000000E+01
|
|
kptrlen661 1.02170000E+01
|
|
kptrlen662 3.00000000E+01
|
|
kptrlen671 1.02170000E+01
|
|
kptrlen672 3.00000000E+01
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|
kptrlen681 1.02170000E+01
|
|
kptrlen682 3.00000000E+01
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kptrlen691 1.02170000E+01
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kptrlen692 3.00000000E+01
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kptrlen701 1.02170000E+01
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kptrlen702 3.00000000E+01
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kptrlen711 1.02170000E+01
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kptrlen712 3.00000000E+01
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kptrlen721 1.02170000E+01
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|
kptrlen722 3.00000000E+01
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kptrlen731 1.02170000E+01
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|
kptrlen732 3.00000000E+01
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kptrlen741 1.02170000E+01
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kptrlen742 3.00000000E+01
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kptrlen751 1.02170000E+01
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|
kptrlen752 3.00000000E+01
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kptrlen761 1.02170000E+01
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|
kptrlen762 3.00000000E+01
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kptrlen771 1.02170000E+01
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|
kptrlen772 3.00000000E+01
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|
kptrlen781 1.02170000E+01
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|
kptrlen782 3.00000000E+01
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kptrlen791 1.02170000E+01
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|
kptrlen792 3.00000000E+01
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|
kptrlen801 1.02170000E+01
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|
kptrlen802 3.00000000E+01
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kptrlen811 1.02170000E+01
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|
kptrlen812 3.00000000E+01
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kptrlen821 1.02170000E+01
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kptrlen822 3.00000000E+01
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kptrlen831 1.02170000E+01
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kptrlen832 3.00000000E+01
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kptrlen841 1.02170000E+01
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kptrlen842 3.00000000E+01
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kptrlen851 1.02170000E+01
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kptrlen852 3.00000000E+01
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kptrlen861 1.02170000E+01
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|
kptrlen862 3.00000000E+01
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kptrlen871 1.02170000E+01
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kptrlen872 3.00000000E+01
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kptrlen881 1.02170000E+01
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kptrlen882 3.00000000E+01
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kptrlen891 1.02170000E+01
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kptrlen892 3.00000000E+01
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kptrlen901 1.02170000E+01
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kptrlen902 3.00000000E+01
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kptrlen911 1.02170000E+01
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kptrlen912 3.00000000E+01
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kptrlen921 1.02170000E+01
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kptrlen922 3.00000000E+01
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kptrlen931 1.02170000E+01
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kptrlen932 3.00000000E+01
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kptrlen941 1.02170000E+01
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kptrlen942 3.00000000E+01
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kptrlen951 1.02170000E+01
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kptrlen952 3.00000000E+01
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kptrlen961 1.02170000E+01
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kptrlen962 3.00000000E+01
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kptrlen971 1.02170000E+01
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kptrlen972 3.00000000E+01
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kptrlen981 1.02170000E+01
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|
kptrlen982 3.00000000E+01
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|
kptrlen991 1.02170000E+01
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kptrlen992 3.00000000E+01
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|
kptrlen1001 1.02170000E+01
|
|
kptrlen1002 3.00000000E+01
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|
kptrlen1011 1.02170000E+01
|
|
kptrlen1012 3.00000000E+01
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|
kptrlen1021 1.02170000E+01
|
|
kptrlen1022 3.00000000E+01
|
|
P mkmem11 1
|
|
P mkmem12 3
|
|
P mkmem21 1
|
|
P mkmem22 3
|
|
P mkmem31 1
|
|
P mkmem32 3
|
|
P mkmem41 1
|
|
P mkmem42 3
|
|
P mkmem51 1
|
|
P mkmem52 3
|
|
P mkmem61 1
|
|
P mkmem62 3
|
|
P mkmem71 1
|
|
P mkmem72 3
|
|
P mkmem81 1
|
|
P mkmem82 3
|
|
P mkmem91 1
|
|
P mkmem92 3
|
|
P mkmem101 1
|
|
P mkmem102 3
|
|
P mkmem111 1
|
|
P mkmem112 3
|
|
P mkmem121 1
|
|
P mkmem122 3
|
|
P mkmem131 1
|
|
P mkmem132 3
|
|
P mkmem141 1
|
|
P mkmem142 3
|
|
P mkmem151 1
|
|
P mkmem152 3
|
|
P mkmem161 1
|
|
P mkmem162 3
|
|
P mkmem171 1
|
|
P mkmem172 3
|
|
P mkmem181 1
|
|
P mkmem182 3
|
|
P mkmem191 1
|
|
P mkmem192 3
|
|
P mkmem201 1
|
|
P mkmem202 3
|
|
P mkmem211 1
|
|
P mkmem212 3
|
|
P mkmem221 1
|
|
P mkmem222 3
|
|
P mkmem231 1
|
|
P mkmem232 3
|
|
P mkmem241 1
|
|
P mkmem242 3
|
|
P mkmem251 1
|
|
P mkmem252 3
|
|
P mkmem261 1
|
|
P mkmem262 3
|
|
P mkmem271 1
|
|
P mkmem272 3
|
|
P mkmem281 1
|
|
P mkmem282 3
|
|
P mkmem291 1
|
|
P mkmem292 3
|
|
P mkmem301 1
|
|
P mkmem302 3
|
|
P mkmem311 1
|
|
P mkmem312 3
|
|
P mkmem321 1
|
|
P mkmem322 3
|
|
P mkmem331 1
|
|
P mkmem332 3
|
|
P mkmem341 1
|
|
P mkmem342 3
|
|
P mkmem351 1
|
|
P mkmem352 3
|
|
P mkmem361 1
|
|
P mkmem362 3
|
|
P mkmem371 1
|
|
P mkmem372 3
|
|
P mkmem381 1
|
|
P mkmem382 3
|
|
P mkmem391 1
|
|
P mkmem392 3
|
|
P mkmem401 1
|
|
P mkmem402 3
|
|
P mkmem411 1
|
|
P mkmem412 3
|
|
P mkmem421 1
|
|
P mkmem422 3
|
|
P mkmem431 1
|
|
P mkmem432 3
|
|
P mkmem441 1
|
|
P mkmem442 3
|
|
P mkmem451 1
|
|
P mkmem452 3
|
|
P mkmem461 1
|
|
P mkmem462 3
|
|
P mkmem471 1
|
|
P mkmem472 3
|
|
P mkmem481 1
|
|
P mkmem482 3
|
|
P mkmem491 1
|
|
P mkmem492 3
|
|
P mkmem501 1
|
|
P mkmem502 3
|
|
P mkmem511 1
|
|
P mkmem512 3
|
|
P mkmem521 1
|
|
P mkmem522 3
|
|
P mkmem531 1
|
|
P mkmem532 3
|
|
P mkmem541 1
|
|
P mkmem542 3
|
|
P mkmem551 1
|
|
P mkmem552 3
|
|
P mkmem561 1
|
|
P mkmem562 3
|
|
P mkmem571 1
|
|
P mkmem572 3
|
|
P mkmem581 1
|
|
P mkmem582 3
|
|
P mkmem591 1
|
|
P mkmem592 3
|
|
P mkmem601 1
|
|
P mkmem602 3
|
|
P mkmem611 1
|
|
P mkmem612 3
|
|
P mkmem621 1
|
|
P mkmem622 3
|
|
P mkmem631 1
|
|
P mkmem632 3
|
|
P mkmem641 1
|
|
P mkmem642 3
|
|
P mkmem651 1
|
|
P mkmem652 3
|
|
P mkmem661 1
|
|
P mkmem662 3
|
|
P mkmem671 1
|
|
P mkmem672 3
|
|
P mkmem681 1
|
|
P mkmem682 3
|
|
P mkmem691 1
|
|
P mkmem692 3
|
|
P mkmem701 1
|
|
P mkmem702 3
|
|
P mkmem711 1
|
|
P mkmem712 3
|
|
P mkmem721 1
|
|
P mkmem722 3
|
|
P mkmem731 1
|
|
P mkmem732 3
|
|
P mkmem741 1
|
|
P mkmem742 3
|
|
P mkmem751 1
|
|
P mkmem752 3
|
|
P mkmem761 1
|
|
P mkmem762 3
|
|
P mkmem771 1
|
|
P mkmem772 3
|
|
P mkmem781 1
|
|
P mkmem782 3
|
|
P mkmem791 1
|
|
P mkmem792 3
|
|
P mkmem801 1
|
|
P mkmem802 3
|
|
P mkmem811 1
|
|
P mkmem812 3
|
|
P mkmem821 1
|
|
P mkmem822 3
|
|
P mkmem831 1
|
|
P mkmem832 3
|
|
P mkmem841 1
|
|
P mkmem842 3
|
|
P mkmem851 1
|
|
P mkmem852 3
|
|
P mkmem861 1
|
|
P mkmem862 3
|
|
P mkmem871 1
|
|
P mkmem872 3
|
|
P mkmem881 1
|
|
P mkmem882 3
|
|
P mkmem891 1
|
|
P mkmem892 3
|
|
P mkmem901 1
|
|
P mkmem902 3
|
|
P mkmem911 1
|
|
P mkmem912 3
|
|
P mkmem921 1
|
|
P mkmem922 3
|
|
P mkmem931 1
|
|
P mkmem932 3
|
|
P mkmem941 1
|
|
P mkmem942 3
|
|
P mkmem951 1
|
|
P mkmem952 3
|
|
P mkmem961 1
|
|
P mkmem962 3
|
|
P mkmem971 1
|
|
P mkmem972 3
|
|
P mkmem981 1
|
|
P mkmem982 3
|
|
P mkmem991 1
|
|
P mkmem992 3
|
|
P mkmem1001 1
|
|
P mkmem1002 3
|
|
P mkmem1011 1
|
|
P mkmem1012 3
|
|
P mkmem1021 1
|
|
P mkmem1022 3
|
|
natom 2
|
|
nband11 5
|
|
nband12 8
|
|
nband21 5
|
|
nband22 8
|
|
nband31 5
|
|
nband32 8
|
|
nband41 5
|
|
nband42 8
|
|
nband51 5
|
|
nband52 8
|
|
nband61 5
|
|
nband62 8
|
|
nband71 5
|
|
nband72 8
|
|
nband81 5
|
|
nband82 8
|
|
nband91 5
|
|
nband92 8
|
|
nband101 5
|
|
nband102 8
|
|
nband111 5
|
|
nband112 8
|
|
nband121 5
|
|
nband122 8
|
|
nband131 5
|
|
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|
|
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|
|
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|
|
nband151 5
|
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nbdbuf702 2
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nbdbuf711 0
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nbdbuf712 2
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nbdbuf722 2
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nbdbuf731 0
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nbdbuf741 0
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nbdbuf742 2
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nbdbuf762 2
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nbdbuf871 0
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nbdbuf882 2
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nbdbuf891 0
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nbdbuf892 2
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nbdbuf902 2
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nbdbuf912 2
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nbdbuf1011 0
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nbdbuf1012 2
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nbdbuf1021 0
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nbdbuf1022 2
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ndtset 204
|
|
ngfft 15 15 15
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|
nkpt11 1
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nkpt12 3
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nkpt21 1
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nkpt22 3
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nkpt31 1
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nkpt32 3
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nkpt41 1
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nkpt42 3
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nkpt52 3
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nkpt61 1
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nkpt62 3
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nkpt71 1
|
|
nkpt72 3
|
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nkpt81 1
|
|
nkpt82 3
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nkpt91 1
|
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nkpt92 3
|
|
nkpt101 1
|
|
nkpt102 3
|
|
nkpt111 1
|
|
nkpt112 3
|
|
nkpt121 1
|
|
nkpt122 3
|
|
nkpt131 1
|
|
nkpt132 3
|
|
nkpt141 1
|
|
nkpt142 3
|
|
nkpt151 1
|
|
nkpt152 3
|
|
nkpt161 1
|
|
nkpt162 3
|
|
nkpt171 1
|
|
nkpt172 3
|
|
nkpt181 1
|
|
nkpt182 3
|
|
nkpt191 1
|
|
nkpt192 3
|
|
nkpt201 1
|
|
nkpt202 3
|
|
nkpt211 1
|
|
nkpt212 3
|
|
nkpt221 1
|
|
nkpt222 3
|
|
nkpt231 1
|
|
nkpt232 3
|
|
nkpt241 1
|
|
nkpt242 3
|
|
nkpt251 1
|
|
nkpt252 3
|
|
nkpt261 1
|
|
nkpt262 3
|
|
nkpt271 1
|
|
nkpt272 3
|
|
nkpt281 1
|
|
nkpt282 3
|
|
nkpt291 1
|
|
nkpt292 3
|
|
nkpt301 1
|
|
nkpt302 3
|
|
nkpt311 1
|
|
nkpt312 3
|
|
nkpt321 1
|
|
nkpt322 3
|
|
nkpt331 1
|
|
nkpt332 3
|
|
nkpt341 1
|
|
nkpt342 3
|
|
nkpt351 1
|
|
nkpt352 3
|
|
nkpt361 1
|
|
nkpt362 3
|
|
nkpt371 1
|
|
nkpt372 3
|
|
nkpt381 1
|
|
nkpt382 3
|
|
nkpt391 1
|
|
nkpt392 3
|
|
nkpt401 1
|
|
nkpt402 3
|
|
nkpt411 1
|
|
nkpt412 3
|
|
nkpt421 1
|
|
nkpt422 3
|
|
nkpt431 1
|
|
nkpt432 3
|
|
nkpt441 1
|
|
nkpt442 3
|
|
nkpt451 1
|
|
nkpt452 3
|
|
nkpt461 1
|
|
nkpt462 3
|
|
nkpt471 1
|
|
nkpt472 3
|
|
nkpt481 1
|
|
nkpt482 3
|
|
nkpt491 1
|
|
nkpt492 3
|
|
nkpt501 1
|
|
nkpt502 3
|
|
nkpt511 1
|
|
nkpt512 3
|
|
nkpt521 1
|
|
nkpt522 3
|
|
nkpt531 1
|
|
nkpt532 3
|
|
nkpt541 1
|
|
nkpt542 3
|
|
nkpt551 1
|
|
nkpt552 3
|
|
nkpt561 1
|
|
nkpt562 3
|
|
nkpt571 1
|
|
nkpt572 3
|
|
nkpt581 1
|
|
nkpt582 3
|
|
nkpt591 1
|
|
nkpt592 3
|
|
nkpt601 1
|
|
nkpt602 3
|
|
nkpt611 1
|
|
nkpt612 3
|
|
nkpt621 1
|
|
nkpt622 3
|
|
nkpt631 1
|
|
nkpt632 3
|
|
nkpt641 1
|
|
nkpt642 3
|
|
nkpt651 1
|
|
nkpt652 3
|
|
nkpt661 1
|
|
nkpt662 3
|
|
nkpt671 1
|
|
nkpt672 3
|
|
nkpt681 1
|
|
nkpt682 3
|
|
nkpt691 1
|
|
nkpt692 3
|
|
nkpt701 1
|
|
nkpt702 3
|
|
nkpt711 1
|
|
nkpt712 3
|
|
nkpt721 1
|
|
nkpt722 3
|
|
nkpt731 1
|
|
nkpt732 3
|
|
nkpt741 1
|
|
nkpt742 3
|
|
nkpt751 1
|
|
nkpt752 3
|
|
nkpt761 1
|
|
nkpt762 3
|
|
nkpt771 1
|
|
nkpt772 3
|
|
nkpt781 1
|
|
nkpt782 3
|
|
nkpt791 1
|
|
nkpt792 3
|
|
nkpt801 1
|
|
nkpt802 3
|
|
nkpt811 1
|
|
nkpt812 3
|
|
nkpt821 1
|
|
nkpt822 3
|
|
nkpt831 1
|
|
nkpt832 3
|
|
nkpt841 1
|
|
nkpt842 3
|
|
nkpt851 1
|
|
nkpt852 3
|
|
nkpt861 1
|
|
nkpt862 3
|
|
nkpt871 1
|
|
nkpt872 3
|
|
nkpt881 1
|
|
nkpt882 3
|
|
nkpt891 1
|
|
nkpt892 3
|
|
nkpt901 1
|
|
nkpt902 3
|
|
nkpt911 1
|
|
nkpt912 3
|
|
nkpt921 1
|
|
nkpt922 3
|
|
nkpt931 1
|
|
nkpt932 3
|
|
nkpt941 1
|
|
nkpt942 3
|
|
nkpt951 1
|
|
nkpt952 3
|
|
nkpt961 1
|
|
nkpt962 3
|
|
nkpt971 1
|
|
nkpt972 3
|
|
nkpt981 1
|
|
nkpt982 3
|
|
nkpt991 1
|
|
nkpt992 3
|
|
nkpt1001 1
|
|
nkpt1002 3
|
|
nkpt1011 1
|
|
nkpt1012 3
|
|
nkpt1021 1
|
|
nkpt1022 3
|
|
nstep 10
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 227
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
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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tnons11 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tnons12 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tnons21 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000
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0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000
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tnons22 0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000
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0.0000000 0.0000000 0.0000000 0.2502000 0.2502000 0.2502000
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0.0000000 0.0004000 0.0000000 0.2502000 0.2498000 0.2502000
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0.0000000 0.0000000 0.0004000 0.2502000 0.2502000 0.2498000
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0.0004000 0.0000000 0.0000000 0.2498000 0.2502000 0.2502000
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tnons31 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000
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0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000
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0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000
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0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000
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0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000
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0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000
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0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000
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0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000
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0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000
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tnons32 0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000
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0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000
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0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000
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0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000
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0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000
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0.0000000 0.0000000 0.0008000 0.2504000 0.2504000 0.2496000
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0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000
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0.0000000 0.0000000 0.0000000 0.2504000 0.2504000 0.2504000
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0.0000000 0.0008000 0.0000000 0.2504000 0.2496000 0.2504000
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0.0008000 0.0000000 0.0000000 0.2496000 0.2504000 0.2504000
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tnons41 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000
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0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0012000 0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000
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0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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tnons42 0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000
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0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000
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0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0000000 0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000
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0.0000000 -0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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0.0000000 0.0000000 0.0000000 0.2506000 0.2506000 0.2506000
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0.0000000 0.0012000 0.0000000 0.2506000 0.2494000 0.2506000
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0.0000000 -0.0000000 0.0012000 0.2506000 0.2506000 0.2494000
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0.0012000 -0.0000000 0.0000000 0.2494000 0.2506000 0.2506000
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tnons51 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000
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0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000
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0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000
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0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000
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0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000
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0.0000000 0.0000000 0.0016000 0.2508000 0.2508000 0.2492000
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0.0000000 0.0016000 0.0000000 0.2508000 0.2492000 0.2508000
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0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000
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tnons52 0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000
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0.0000000 0.0000000 0.0000000 0.2508000 0.2508000 0.2508000
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0.0016000 0.0000000 0.0000000 0.2492000 0.2508000 0.2508000
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tnons61 0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000
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0.0000000 0.0020000 0.0000000 0.2510000 0.2490000 0.2510000
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0.0020000 0.0000000 0.0000000 0.2490000 0.2510000 0.2510000
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0.0000000 0.0000000 0.0000000 0.2510000 0.2510000 0.2510000
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xred952 9.4000000000E-03 9.4000000000E-03 9.4000000000E-03
|
|
2.5940000000E-01 2.5940000000E-01 2.5940000000E-01
|
|
xred961 9.5000000000E-03 9.5000000000E-03 9.5000000000E-03
|
|
2.5950000000E-01 2.5950000000E-01 2.5950000000E-01
|
|
xred962 9.5000000000E-03 9.5000000000E-03 9.5000000000E-03
|
|
2.5950000000E-01 2.5950000000E-01 2.5950000000E-01
|
|
xred971 9.6000000000E-03 9.6000000000E-03 9.6000000000E-03
|
|
2.5960000000E-01 2.5960000000E-01 2.5960000000E-01
|
|
xred972 9.6000000000E-03 9.6000000000E-03 9.6000000000E-03
|
|
2.5960000000E-01 2.5960000000E-01 2.5960000000E-01
|
|
xred981 9.7000000000E-03 9.7000000000E-03 9.7000000000E-03
|
|
2.5970000000E-01 2.5970000000E-01 2.5970000000E-01
|
|
xred982 9.7000000000E-03 9.7000000000E-03 9.7000000000E-03
|
|
2.5970000000E-01 2.5970000000E-01 2.5970000000E-01
|
|
xred991 9.8000000000E-03 9.8000000000E-03 9.8000000000E-03
|
|
2.5980000000E-01 2.5980000000E-01 2.5980000000E-01
|
|
xred992 9.8000000000E-03 9.8000000000E-03 9.8000000000E-03
|
|
2.5980000000E-01 2.5980000000E-01 2.5980000000E-01
|
|
xred1001 9.9000000000E-03 9.9000000000E-03 9.9000000000E-03
|
|
2.5990000000E-01 2.5990000000E-01 2.5990000000E-01
|
|
xred1002 9.9000000000E-03 9.9000000000E-03 9.9000000000E-03
|
|
2.5990000000E-01 2.5990000000E-01 2.5990000000E-01
|
|
xred1011 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02
|
|
2.6000000000E-01 2.6000000000E-01 2.6000000000E-01
|
|
xred1012 1.0000000000E-02 1.0000000000E-02 1.0000000000E-02
|
|
2.6000000000E-01 2.6000000000E-01 2.6000000000E-01
|
|
xred1021 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02
|
|
2.6010000000E-01 2.6010000000E-01 2.6010000000E-01
|
|
xred1022 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02
|
|
2.6010000000E-01 2.6010000000E-01 2.6010000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 51.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 52.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 61.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 62.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 71.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 72.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 81.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 82.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 91.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 92.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 101.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 102.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 111.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 112.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 121.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 122.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 131.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 132.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 141.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 142.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 151.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 152.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 161.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 162.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 171.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 172.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 181.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 182.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 191.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 192.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 201.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 202.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 211.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 212.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 221.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 222.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 231.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 232.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 241.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 242.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 251.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 252.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 261.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 262.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 271.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 272.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 281.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 282.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 291.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 292.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 301.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 302.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 311.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 312.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 321.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 322.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 331.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 332.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 341.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 342.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 351.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 352.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 361.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 362.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 371.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 372.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 381.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 382.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 391.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 392.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 401.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 402.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 411.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 412.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 421.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 422.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 431.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 432.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 441.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 442.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 451.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 452.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 461.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 462.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 471.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 472.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 481.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 482.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 491.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 492.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 501.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 502.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 511.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 512.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 521.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 522.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 531.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 532.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 541.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 542.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 551.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 552.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 561.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 562.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 571.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 572.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 581.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 582.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 591.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 592.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 601.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 602.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 611.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 612.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 621.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 622.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 631.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 632.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 641.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 642.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 651.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 652.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 661.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 662.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 671.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 672.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 681.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 682.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 691.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 692.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 701.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 702.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 711.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 712.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 721.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 722.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 731.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 732.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 741.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 742.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 751.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 752.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 761.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 762.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 771.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 772.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 781.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 782.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 791.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 792.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 801.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 802.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 811.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 812.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 821.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 822.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 831.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 832.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 841.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 842.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 851.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 852.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 861.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 862.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 871.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 872.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 881.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 882.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 891.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 892.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 901.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 902.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 911.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 912.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 921.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 922.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 931.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 932.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 941.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 942.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 951.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 952.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 961.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 962.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 971.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 972.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 981.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 982.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 991.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 992.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset=1001.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset=1002.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset=1011.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset=1012.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset=1021.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset=1022.
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
|
|
--- 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/14si.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 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 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.29419171E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7411818062869 -8.741E+00 2.309E-03 3.556E+00
|
|
ETOT 2 -8.7483823246812 -7.201E-03 2.033E-08 1.254E-01
|
|
ETOT 3 -8.7485197602303 -1.374E-04 3.320E-06 2.059E-03
|
|
ETOT 4 -8.7485210204323 -1.260E-06 3.952E-08 4.987E-06
|
|
ETOT 5 -8.7485210251198 -4.687E-09 1.610E-10 1.330E-08
|
|
ETOT 6 -8.7485210251381 -1.827E-11 6.106E-13 4.945E-11
|
|
|
|
At SCF step 6, etot is converged :
|
|
for the second time, diff in etot= 1.827E-11 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46386631E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46386631E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46386631E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.827E-11, res2: 4.945E-11, residm: 6.106E-13, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81413874E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46386631E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46386631E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46386631E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.80997570
|
|
2 2.00000 1.75564280
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 23.224E-14; max= 61.062E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35165088504101 1.35165088504101 1.35165088504101
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176378927000E+00
|
|
hartree : 5.97095431473169E-01
|
|
xc : -3.56480325654062E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858879443097E+00
|
|
non_local_psp : 1.93578760339379E+00
|
|
total_energy : -8.74852102513811E+00
|
|
total_energy_eV : -2.38059363822314E+02
|
|
band_energy : 4.07196062083301E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46386631E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46386631E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46386631E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31331459E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31331459E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31331459E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS12_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
1.16E-13 6.00E-14 1.07E-13 3.15E-13 2.13E-13 6.27E-13 5.05E-13 3.64E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
3.87E-13 1.60E-13 1.55E-13 1.10E-13 4.00E-13 4.21E-13 3.39E-13 8.81E-07
|
|
-1.8246E-01 8.2594E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.84E-13 3.54E-13 4.41E-13 4.34E-13 4.05E-13 6.64E-13 1.74E-13 3.02E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.844E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81413874E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997570
|
|
2 2.00000 1.75564280
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.184E-14; max= 78.443E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35165088504101 1.35165088504101 1.35165088504101
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS12_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40755 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00816
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS11_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251384 -8.749E+00 1.740E-13 2.413E-11
|
|
ETOT 2 -8.7485210251385 -7.283E-14 7.712E-20 7.317E-13
|
|
ETOT 3 -8.7485210251385 -8.882E-15 1.662E-17 1.643E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381134E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381134E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381134E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -8.882E-15, res2: 1.643E-14, residm: 1.662E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381134E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381134E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381134E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.0000E-04, 1.0000E-04, 1.0000E-04, Si]
|
|
- [ 2.5010E-01, 2.5010E-01, 2.5010E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.05418233E-27, 5.27091166E-28, -1.05418233E-28, ]
|
|
- [ 1.05418233E-27, -5.27091166E-28, 1.05418233E-28, ]
|
|
force_length_stats: {min: 1.18331673E-27, max: 1.18331673E-27, mean: 1.18331673E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997500
|
|
2 2.00000 1.75564215
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.229E-19; max= 16.616E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000100000000 0.000100000000 0.000100000000
|
|
0.250100000000 0.250100000000 0.250100000000
|
|
rms dE/dt= 4.5271E-27; max dE/dt= 9.6935E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00054066035402 0.00054066035402 0.00054066035402
|
|
2 1.35219154539502 1.35219154539502 1.35219154539502
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 6.8318823E-28 1.0541823E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.5130949E-26 5.4208231E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364349468E+00
|
|
hartree : 5.97095313522667E-01
|
|
xc : -3.56480320056063E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847335637E+00
|
|
non_local_psp : 1.93578749006462E+00
|
|
total_energy : -8.74852102513850E+00
|
|
total_energy_eV : -2.38059363822325E+02
|
|
band_energy : 4.07197781383854E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381134E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381134E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381134E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329842E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329842E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329842E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 21.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS12_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS22_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.33E-13 6.67E-13 5.41E-13 3.10E-13 2.30E-13 4.79E-14 7.82E-13 8.32E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.63E-13 1.53E-13 9.07E-14 2.55E-13 2.91E-13 4.75E-13 2.58E-13 5.25E-09
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.46E-13 3.57E-13 2.21E-13 3.20E-13 2.61E-13 3.33E-13 1.72E-13 3.97E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.332E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.0000E-04, 1.0000E-04, 1.0000E-04, Si]
|
|
- [ 2.5010E-01, 2.5010E-01, 2.5010E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997500
|
|
2 2.00000 1.75564215
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.190E-14; max= 73.316E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000100000000 0.000100000000 0.000100000000
|
|
0.250100000000 0.250100000000 0.250100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00054066035402 0.00054066035402 0.00054066035402
|
|
2 1.35219154539502 1.35219154539502 1.35219154539502
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS22_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS21_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 31, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251380 -8.749E+00 1.739E-13 3.412E-11
|
|
ETOT 2 -8.7485210251382 -1.101E-13 1.075E-19 9.754E-13
|
|
ETOT 3 -8.7485210251382 -2.132E-14 2.492E-17 2.122E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381150E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381150E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381150E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 31, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.132E-14, res2: 2.122E-14, residm: 2.492E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381150E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381150E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381150E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.0000E-04, 2.0000E-04, 2.0000E-04, Si]
|
|
- [ 2.5020E-01, 2.5020E-01, 2.5020E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.27091166E-28, 5.27091166E-28, -2.42461937E-27, ]
|
|
- [ -5.27091166E-28, -5.27091166E-28, 2.42461937E-27, ]
|
|
force_length_stats: {min: 2.53661768E-27, max: 2.53661768E-27, mean: 2.53661768E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997320
|
|
2 2.00000 1.75564050
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.054E-18; max= 24.918E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000200000000 0.000200000000 0.000200000000
|
|
0.250200000000 0.250200000000 0.250200000000
|
|
rms dE/dt= 8.9251E-27; max dE/dt= 6.4623E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00108132070803 0.00108132070803 0.00108132070803
|
|
2 1.35273220574904 1.35273220574904 1.35273220574904
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.4645169E-27 2.4246194E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.5308481E-26 1.2467893E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS31_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 31, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364388502E+00
|
|
hartree : 5.97095313880180E-01
|
|
xc : -3.56480320072007E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847403698E+00
|
|
non_local_psp : 1.93578749015715E+00
|
|
total_energy : -8.74852102513818E+00
|
|
total_energy_eV : -2.38059363822316E+02
|
|
band_energy : 4.07197782177533E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381150E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381150E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381150E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329846E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329846E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329846E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 31.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS22_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS32_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.74E-13 6.70E-13 5.17E-13 1.68E-13 2.32E-13 5.82E-14 7.81E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.75E-13 1.55E-13 1.33E-13 3.81E-13 2.95E-13 5.45E-13 2.44E-13 3.96E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.68E-13 1.63E-13 4.70E-13 3.21E-13 1.41E-13 2.59E-13 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 32, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.742E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.0000E-04, 2.0000E-04, 2.0000E-04, Si]
|
|
- [ 2.5020E-01, 2.5020E-01, 2.5020E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997320
|
|
2 2.00000 1.75564050
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.724E-14; max= 77.418E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000200000000 0.000200000000 0.000200000000
|
|
0.250200000000 0.250200000000 0.250200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00108132070803 0.00108132070803 0.00108132070803
|
|
2 1.35273220574904 1.35273220574904 1.35273220574904
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS32_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 41 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 41, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS31_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 41, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251379 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251380 -7.105E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251380 -3.553E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 41, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381155E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381155E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381155E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.0000E-04, 3.0000E-04, 3.0000E-04, Si]
|
|
- [ 2.5030E-01, 2.5030E-01, 2.5030E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, -1.47585527E-27, 1.05418233E-27, ]
|
|
- [ 8.43345866E-28, 1.47585527E-27, -1.05418233E-27, ]
|
|
force_length_stats: {min: 2.00017034E-27, max: 2.00017034E-27, mean: 2.00017034E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997020
|
|
2 2.00000 1.75563774
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.908E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000300000000 0.000300000000 0.000300000000
|
|
0.250300000000 0.250300000000 0.250300000000
|
|
rms dE/dt= 1.2374E-26; max dE/dt= 2.3695E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00162198106205 0.00162198106205 0.00162198106205
|
|
2 1.35327286610306 1.35327286610306 1.35327286610306
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1547989E-27 1.4758553E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.9382141E-26 7.5891523E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS41_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 41, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364388685E+00
|
|
hartree : 5.97095313877199E-01
|
|
xc : -3.56480320071921E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847404659E+00
|
|
non_local_psp : 1.93578749016722E+00
|
|
total_energy : -8.74852102513800E+00
|
|
total_energy_eV : -2.38059363822311E+02
|
|
band_energy : 4.07197782181956E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329848E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329848E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329848E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 42 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 42, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 41.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS32_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS42_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.11E-13 1.44E-13 2.32E-13 7.45E-14 7.62E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 8.62E-14 3.88E-13 2.95E-13 3.56E-13 2.33E-13 3.29E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.21E-13 1.22E-13 5.51E-13 1.41E-13 9.60E-13 3.04E-13 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 42, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.595E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.0000E-04, 3.0000E-04, 3.0000E-04, Si]
|
|
- [ 2.5030E-01, 2.5030E-01, 2.5030E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80997020
|
|
2 2.00000 1.75563774
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.889E-14; max= 95.953E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000300000000 0.000300000000 0.000300000000
|
|
0.250300000000 0.250300000000 0.250300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00162198106205 0.00162198106205 0.00162198106205
|
|
2 1.35327286610306 1.35327286610306 1.35327286610306
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS42_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 51 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 51, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 41.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS41_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 51, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251377 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251378 -8.704E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251378 -1.954E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 51, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381155E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381155E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381155E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.0000E-04, 4.0000E-04, 4.0000E-04, Si]
|
|
- [ 2.5040E-01, 2.5040E-01, 2.5040E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.37191025E-28, 2.63545583E-29, -1.05418233E-28, ]
|
|
- [ 2.37191025E-28, -2.63545583E-29, 1.05418233E-28, ]
|
|
force_length_stats: {min: 2.60896817E-28, max: 2.60896817E-28, mean: 2.60896817E-28, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80996600
|
|
2 2.00000 1.75563389
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.050E-18; max= 24.908E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000400000000 0.000400000000 0.000400000000
|
|
0.250400000000 0.250400000000 0.250400000000
|
|
rms dE/dt= 9.5440E-27; max dE/dt= 1.2117E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00216264141607 0.00216264141607 0.00216264141607
|
|
2 1.35381352645707 1.35381352645707 1.35381352645707
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.5062885E-28 2.3719102E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.7456461E-27 1.2196852E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS51_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 51, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364389266E+00
|
|
hartree : 5.97095313877477E-01
|
|
xc : -3.56480320071994E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847406799E+00
|
|
non_local_psp : 1.93578749018344E+00
|
|
total_energy : -8.74852102513782E+00
|
|
total_energy_eV : -2.38059363822306E+02
|
|
band_energy : 4.07197782180619E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381155E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381155E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381155E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329848E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329848E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329848E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 52 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 52, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 42.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 51.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS42_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS52_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.10E-13 1.37E-13 2.32E-13 7.23E-14 7.42E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 6.91E-14 3.76E-13 2.95E-13 2.40E-13 5.20E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.22E-13 1.27E-13 4.21E-13 1.48E-13 4.21E-14 1.61E-13 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 52, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.748E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.0000E-04, 4.0000E-04, 4.0000E-04, Si]
|
|
- [ 2.5040E-01, 2.5040E-01, 2.5040E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80996600
|
|
2 2.00000 1.75563389
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 27.281E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000400000000 0.000400000000 0.000400000000
|
|
0.250400000000 0.250400000000 0.250400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00216264141607 0.00216264141607 0.00216264141607
|
|
2 1.35381352645707 1.35381352645707 1.35381352645707
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS52_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 61 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 61, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 51.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS51_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 61, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251369 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251369 -6.395E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251370 -2.132E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381154E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381154E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381154E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 61, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381154E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381154E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381154E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.0000E-04, 5.0000E-04, 5.0000E-04, Si]
|
|
- [ 2.5050E-01, 2.5050E-01, 2.5050E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.21672933E-28, -4.21672933E-28, 1.47585527E-27, ]
|
|
- [ 4.21672933E-28, 4.21672933E-28, -1.47585527E-27, ]
|
|
force_length_stats: {min: 1.59178042E-27, max: 1.59178042E-27, mean: 1.59178042E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80996059
|
|
2 2.00000 1.77357805
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.908E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000500000000 0.000500000000 0.000500000000
|
|
0.250500000000 0.250500000000 0.250500000000
|
|
rms dE/dt= 6.6974E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00270330177008 0.00270330177008 0.00270330177008
|
|
2 1.35435418681109 1.35435418681109 1.35435418681109
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.1901485E-28 1.4758553E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.7257640E-26 7.5891523E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS61_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 61, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364389911E+00
|
|
hartree : 5.97095313877859E-01
|
|
xc : -3.56480320072021E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847409215E+00
|
|
non_local_psp : 1.93578749020190E+00
|
|
total_energy : -8.74852102513697E+00
|
|
total_energy_eV : -2.38059363822283E+02
|
|
band_energy : 4.07197782178979E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381154E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381154E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381154E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329848E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329848E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329848E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 62 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 62, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 52.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 61.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS52_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS62_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.34E-13 2.32E-13 6.48E-14 7.26E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 1.02E-13 3.15E-13 2.95E-13 2.33E-13 4.55E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 3.30E-13 3.84E-14 4.18E-14 1.53E-13 4.81E-14 9.46E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 62, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.0000E-04, 5.0000E-04, 5.0000E-04, Si]
|
|
- [ 2.5050E-01, 2.5050E-01, 2.5050E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80996059
|
|
2 2.00000 1.77357805
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.636E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000500000000 0.000500000000 0.000500000000
|
|
0.250500000000 0.250500000000 0.250500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00270330177008 0.00270330177008 0.00270330177008
|
|
2 1.35435418681109 1.35435418681109 1.35435418681109
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS62_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 71 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 71, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 61.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS61_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 71, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251363 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251364 -1.066E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251364 -2.665E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381151E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381151E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381151E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 71, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381151E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381151E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381151E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.0000E-04, 6.0000E-04, 6.0000E-04, Si]
|
|
- [ 2.5060E-01, 2.5060E-01, 2.5060E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.32509400E-28, -1.47585527E-27, 6.32509400E-28, ]
|
|
- [ -6.32509400E-28, 1.47585527E-27, -6.32509400E-28, ]
|
|
force_length_stats: {min: 1.72577086E-27, max: 1.72577086E-27, mean: 1.72577086E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80995397
|
|
2 2.00000 1.77359996
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.908E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000600000000 0.000600000000 0.000600000000
|
|
0.250600000000 0.250600000000 0.250600000000
|
|
rms dE/dt= 6.3415E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00324396212410 0.00324396212410 0.00324396212410
|
|
2 1.35489484716511 1.35489484716511 1.35489484716511
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.9637427E-28 1.4758553E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.1235621E-26 7.5891523E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS71_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 71, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364390612E+00
|
|
hartree : 5.97095313878278E-01
|
|
xc : -3.56480320072090E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847411907E+00
|
|
non_local_psp : 1.93578749022262E+00
|
|
total_energy : -8.74852102513643E+00
|
|
total_energy_eV : -2.38059363822268E+02
|
|
band_energy : 4.07197782177297E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381151E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381151E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381151E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329847E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329847E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329847E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 72 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 72, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 62.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 71.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS62_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS72_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.32E-13 2.32E-13 5.80E-14 7.16E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.34E-13 1.00E-13 2.95E-13 2.29E-13 4.33E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 2.82E-13 3.76E-14 3.93E-14 1.55E-13 4.78E-14 6.64E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 72, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.0000E-04, 6.0000E-04, 6.0000E-04, Si]
|
|
- [ 2.5060E-01, 2.5060E-01, 2.5060E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80995397
|
|
2 2.00000 1.77359996
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.384E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000600000000 0.000600000000 0.000600000000
|
|
0.250600000000 0.250600000000 0.250600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00324396212410 0.00324396212410 0.00324396212410
|
|
2 1.35489484716511 1.35489484716511 1.35489484716511
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS72_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 81 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 81, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 71.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS71_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 81, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251347 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251348 -8.527E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251348 -3.197E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.197E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381140E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381140E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381140E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 81, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -3.197E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381140E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381140E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381140E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.0000E-04, 7.0000E-04, 7.0000E-04, Si]
|
|
- [ 2.5070E-01, 2.5070E-01, 2.5070E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.80994615
|
|
2 2.00000 1.77362077
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000700000000 0.000700000000 0.000700000000
|
|
0.250700000000 0.250700000000 0.250700000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00378462247811 0.00378462247811 0.00378462247811
|
|
2 1.35543550751912 1.35543550751912 1.35543550751912
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS81_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 81, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364391363E+00
|
|
hartree : 5.97095313878699E-01
|
|
xc : -3.56480320072056E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847414832E+00
|
|
non_local_psp : 1.93578749024522E+00
|
|
total_energy : -8.74852102513480E+00
|
|
total_energy_eV : -2.38059363822224E+02
|
|
band_energy : 4.07197782175617E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381140E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381140E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381140E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329843E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329843E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329843E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 82 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 82, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 72.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 81.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS72_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS82_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.31E-13 2.32E-13 5.29E-14 7.09E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.88E-13 5.60E-14 2.95E-13 2.26E-13 4.21E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 2.44E-13 3.72E-14 3.81E-14 1.56E-13 4.56E-14 5.36E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 82, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.0000E-04, 7.0000E-04, 7.0000E-04, Si]
|
|
- [ 2.5070E-01, 2.5070E-01, 2.5070E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80994615
|
|
2 2.00000 1.77362077
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.164E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000700000000 0.000700000000 0.000700000000
|
|
0.250700000000 0.250700000000 0.250700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00378462247811 0.00378462247811 0.00378462247811
|
|
2 1.35543550751912 1.35543550751912 1.35543550751912
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS82_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 91 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 91, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 81.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS81_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 91, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251329 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251330 -9.948E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251330 -1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381128E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381128E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381128E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 91, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381128E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381128E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381128E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.0000E-04, 8.0000E-04, 8.0000E-04, Si]
|
|
- [ 2.5080E-01, 2.5080E-01, 2.5080E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.80993712
|
|
2 2.00000 1.77364047
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000800000000 0.000800000000 0.000800000000
|
|
0.250800000000 0.250800000000 0.250800000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00432528283213 0.00432528283213 0.00432528283213
|
|
2 1.35597616787314 1.35597616787314 1.35597616787314
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS91_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 91, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364392165E+00
|
|
hartree : 5.97095313879160E-01
|
|
xc : -3.56480320072022E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847417987E+00
|
|
non_local_psp : 1.93578749026976E+00
|
|
total_energy : -8.74852102513300E+00
|
|
total_energy_eV : -2.38059363822175E+02
|
|
band_energy : 4.07197782173797E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381128E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381128E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381128E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329840E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329840E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329840E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 92 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 92, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 82.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 91.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS82_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS92_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.31E-13 2.32E-13 4.93E-14 7.04E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.95E-13 4.78E-14 2.95E-13 2.25E-13 4.13E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 2.13E-13 3.68E-14 3.73E-14 1.56E-13 4.34E-14 4.71E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 92, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.0000E-04, 8.0000E-04, 8.0000E-04, Si]
|
|
- [ 2.5080E-01, 2.5080E-01, 2.5080E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80993712
|
|
2 2.00000 1.77364047
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.933E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000800000000 0.000800000000 0.000800000000
|
|
0.250800000000 0.250800000000 0.250800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00432528283213 0.00432528283213 0.00432528283213
|
|
2 1.35597616787314 1.35597616787314 1.35597616787314
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS92_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 101 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 101, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 91.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS91_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 101, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251324 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251324 -6.573E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251325 -1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381114E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381114E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381114E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 101, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381114E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381114E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381114E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.0000E-04, 9.0000E-04, 9.0000E-04, Si]
|
|
- [ 2.5090E-01, 2.5090E-01, 2.5090E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.10836467E-27, -4.21672933E-28, -1.68669173E-27, ]
|
|
- [ -2.10836467E-27, 4.21672933E-28, 1.68669173E-27, ]
|
|
force_length_stats: {min: 2.73275294E-27, max: 2.73275294E-27, mean: 2.73275294E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80237249
|
|
2 2.00000 1.80100746
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000900000000 0.000900000000 0.000900000000
|
|
0.250900000000 0.250900000000 0.250900000000
|
|
rms dE/dt= 1.5927E-26; max dE/dt= 2.1541E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00486594318615 0.00486594318615 0.00486594318615
|
|
2 1.35651682822715 1.35651682822715 1.35651682822715
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.5777556E-27 2.1083647E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.1131450E-26 1.0841646E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS101_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 101, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364393025E+00
|
|
hartree : 5.97095313879711E-01
|
|
xc : -3.56480320072127E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847421419E+00
|
|
non_local_psp : 1.93578749029651E+00
|
|
total_energy : -8.74852102513245E+00
|
|
total_energy_eV : -2.38059363822160E+02
|
|
band_energy : 4.07197782171718E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381114E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381114E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381114E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329836E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329836E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329836E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 102 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 102, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 92.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 101.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS92_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS102_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.31E-13 2.32E-13 4.66E-14 7.00E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 4.44E-14 2.95E-13 2.24E-13 4.08E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.85E-13 3.64E-14 3.68E-14 1.56E-13 4.16E-14 4.35E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 102, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.0000E-04, 9.0000E-04, 9.0000E-04, Si]
|
|
- [ 2.5090E-01, 2.5090E-01, 2.5090E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80237249
|
|
2 2.00000 1.80100746
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.736E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000900000000 0.000900000000 0.000900000000
|
|
0.250900000000 0.250900000000 0.250900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00486594318615 0.00486594318615 0.00486594318615
|
|
2 1.35651682822715 1.35651682822715 1.35651682822715
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS102_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 111 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 111, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 101.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS101_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 111, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251306 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251306 -8.704E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251306 1.599E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381103E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381103E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381103E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 111, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381103E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381103E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381103E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.0000E-03, 1.0000E-03, 1.0000E-03, Si]
|
|
- [ 2.5100E-01, 2.5100E-01, 2.5100E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.27091166E-28, 1.79210997E-27, -4.11131110E-27, ]
|
|
- [ -5.27091166E-28, -1.79210997E-27, 4.11131110E-27, ]
|
|
force_length_stats: {min: 4.51579031E-27, max: 4.51579031E-27, mean: 4.51579031E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80237291
|
|
2 2.00000 1.80104154
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001000000000 0.001000000000 0.001000000000
|
|
0.251000000000 0.251000000000 0.251000000000
|
|
rms dE/dt= 2.6833E-26; max dE/dt= 2.3695E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00540660354016 0.00540660354016 0.00540660354016
|
|
2 1.35705748858117 1.35705748858117 1.35705748858117
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.6071928E-27 4.1113111E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.3406723E-25 2.1141210E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS111_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 111, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364393929E+00
|
|
hartree : 5.97095313880254E-01
|
|
xc : -3.56480320072110E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847425048E+00
|
|
non_local_psp : 1.93578749032489E+00
|
|
total_energy : -8.74852102513063E+00
|
|
total_energy_eV : -2.38059363822110E+02
|
|
band_energy : 4.07197782169531E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381103E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381103E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381103E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329833E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329833E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329833E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 112 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 112, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 102.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 111.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS102_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS112_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.88E-13 6.98E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 4.26E-14 2.95E-13 2.23E-13 4.04E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.62E-13 3.62E-14 3.64E-14 1.57E-13 4.03E-14 4.12E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 112, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.875E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.0000E-03, 1.0000E-03, 1.0000E-03, Si]
|
|
- [ 2.5100E-01, 2.5100E-01, 2.5100E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.80237291
|
|
2 2.00000 1.80104154
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.809E-14; max= 98.753E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001000000000 0.001000000000 0.001000000000
|
|
0.251000000000 0.251000000000 0.251000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00540660354016 0.00540660354016 0.00540660354016
|
|
2 1.35705748858117 1.35705748858117 1.35705748858117
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS112_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 121 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 121, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 111.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS111_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 121, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251298 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251299 -1.101E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251299 1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381090E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381090E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381090E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 121, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381090E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381090E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381090E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.1000E-03, 1.1000E-03, 1.1000E-03, Si]
|
|
- [ 2.5110E-01, 2.5110E-01, 2.5110E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.05418233E-27, -3.83547336E-44, 1.68669173E-27, ]
|
|
- [ 1.05418233E-27, 3.83547336E-44, -1.68669173E-27, ]
|
|
force_length_stats: {min: 1.98902725E-27, max: 1.98902725E-27, mean: 1.98902725E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77837423
|
|
2 2.00000 1.80107445
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001100000000 0.001100000000 0.001100000000
|
|
0.251100000000 0.251100000000 0.251100000000
|
|
rms dE/dt= 8.7058E-27; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00594726389418 0.00594726389418 0.00594726389418
|
|
2 1.35759814893519 1.35759814893519 1.35759814893519
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1483654E-27 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.9051319E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS121_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 121, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364394884E+00
|
|
hartree : 5.97095313880867E-01
|
|
xc : -3.56480320072213E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847428929E+00
|
|
non_local_psp : 1.93578749035531E+00
|
|
total_energy : -8.74852102512988E+00
|
|
total_energy_eV : -2.38059363822090E+02
|
|
band_energy : 4.07197782167029E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381090E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381090E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381090E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329829E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329829E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329829E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 122 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 122, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 112.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 121.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS112_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS122_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 4.49E-14 6.96E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.97E-13 4.14E-14 2.95E-13 2.23E-13 4.01E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.42E-13 3.60E-14 3.61E-14 1.57E-13 3.92E-14 3.98E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 122, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.1000E-03, 1.1000E-03, 1.1000E-03, Si]
|
|
- [ 2.5110E-01, 2.5110E-01, 2.5110E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77837423
|
|
2 2.00000 1.80107445
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.443E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001100000000 0.001100000000 0.001100000000
|
|
0.251100000000 0.251100000000 0.251100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00594726389418 0.00594726389418 0.00594726389418
|
|
2 1.35759814893519 1.35759814893519 1.35759814893519
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS122_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 131 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 131, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 121.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS121_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 131, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251282 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251283 -9.592E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251283 -5.329E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381076E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381076E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381076E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 131, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381076E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381076E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381076E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.2000E-03, 1.2000E-03, 1.2000E-03, Si]
|
|
- [ 2.5120E-01, 2.5120E-01, 2.5120E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.32509400E-27, 0.00000000E+00, 1.26501880E-26, ]
|
|
- [ 6.32509400E-27, -7.17464814E-43, -1.26501880E-26, ]
|
|
force_length_stats: {min: 1.41433401E-26, max: 1.41433401E-26, mean: 1.41433401E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77840421
|
|
2 2.00000 1.80110621
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001200000000 0.001200000000 0.001200000000
|
|
0.251200000000 0.251200000000 0.251200000000
|
|
rms dE/dt= 4.8168E-26; max dE/dt= 4.3082E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00648792424820 0.00648792424820 0.00648792424820
|
|
2 1.35813880928920 1.35813880928920 1.35813880928920
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.1656612E-27 1.2650188E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.1989515E-25 6.5049877E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS131_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 131, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364395879E+00
|
|
hartree : 5.97095313881455E-01
|
|
xc : -3.56480320072237E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847432995E+00
|
|
non_local_psp : 1.93578749038730E+00
|
|
total_energy : -8.74852102512826E+00
|
|
total_energy_eV : -2.38059363822046E+02
|
|
band_energy : 4.07197782164303E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381076E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381076E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381076E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329825E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329825E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329825E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 132 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 132, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 122.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 131.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS122_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS132_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.43E-13 6.94E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.97E-13 4.05E-14 2.95E-13 2.23E-13 3.99E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.25E-13 3.59E-14 3.59E-14 1.57E-13 3.85E-14 3.87E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 132, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.433E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.2000E-03, 1.2000E-03, 1.2000E-03, Si]
|
|
- [ 2.5120E-01, 2.5120E-01, 2.5120E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77840421
|
|
2 2.00000 1.80110621
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.328E-14; max= 94.332E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001200000000 0.001200000000 0.001200000000
|
|
0.251200000000 0.251200000000 0.251200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00648792424820 0.00648792424820 0.00648792424820
|
|
2 1.35813880928920 1.35813880928920 1.35813880928920
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS132_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 141 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 141, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 131.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS131_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 141, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251272 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251273 -4.796E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251273 -4.619E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 4.619E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381062E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381062E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381062E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 141, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -4.619E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381062E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381062E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381062E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.3000E-03, 1.3000E-03, 1.3000E-03, Si]
|
|
- [ 2.5130E-01, 2.5130E-01, 2.5130E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.10836467E-27, 1.26501880E-27, -4.63840226E-27, ]
|
|
- [ -2.10836467E-27, -1.26501880E-27, 4.63840226E-27, ]
|
|
force_length_stats: {min: 5.24978568E-27, max: 5.24978568E-27, mean: 5.24978568E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77843300
|
|
2 2.00000 1.80113679
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001300000000 0.001300000000 0.001300000000
|
|
0.251300000000 0.251300000000 0.251300000000
|
|
rms dE/dt= 3.9329E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00702858460221 0.00702858460221 0.00702858460221
|
|
2 1.35867946964322 1.35867946964322 1.35867946964322
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.0309652E-27 4.6384023E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.5585848E-25 2.3851621E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS141_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 141, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364396918E+00
|
|
hartree : 5.97095313882082E-01
|
|
xc : -3.56480320072338E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847437280E+00
|
|
non_local_psp : 1.93578749042106E+00
|
|
total_energy : -8.74852102512734E+00
|
|
total_energy_eV : -2.38059363822021E+02
|
|
band_energy : 4.07197782161242E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381062E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381062E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381062E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329821E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329821E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329821E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 142 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 142, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 132.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 141.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS132_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS142_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.70E-13 6.94E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.99E-14 2.95E-13 2.22E-13 3.97E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 1.00E-12 3.57E-14 3.58E-14 1.57E-13 3.79E-14 3.80E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 142, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.999E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.3000E-03, 1.3000E-03, 1.3000E-03, Si]
|
|
- [ 2.5130E-01, 2.5130E-01, 2.5130E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77843300
|
|
2 2.00000 1.80113679
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.330E-14; max= 99.988E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001300000000 0.001300000000 0.001300000000
|
|
0.251300000000 0.251300000000 0.251300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00702858460221 0.00702858460221 0.00702858460221
|
|
2 1.35867946964322 1.35867946964322 1.35867946964322
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS142_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 151 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 151, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 141.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS141_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 151, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251272 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251273 -9.770E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251273 1.954E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381050E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381050E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381050E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 151, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381050E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381050E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381050E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.4000E-03, 1.4000E-03, 1.4000E-03, Si]
|
|
- [ 2.5140E-01, 2.5140E-01, 2.5140E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -9.27680453E-27, 2.53003760E-27, 0.00000000E+00, ]
|
|
- [ 9.27680453E-27, -2.53003760E-27, 0.00000000E+00, ]
|
|
force_length_stats: {min: 9.61562231E-27, max: 9.61562231E-27, mean: 9.61562231E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77846060
|
|
2 2.00000 1.80116622
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001400000000 0.001400000000 0.001400000000
|
|
0.251400000000 0.251400000000 0.251400000000
|
|
rms dE/dt= 5.9904E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00756924495623 0.00756924495623 0.00756924495623
|
|
2 1.35922012999724 1.35922012999724 1.35922012999724
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.5515821E-27 9.2768045E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.8547381E-25 4.7703243E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS151_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 151, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364398000E+00
|
|
hartree : 5.97095313882743E-01
|
|
xc : -3.56480320072541E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847441768E+00
|
|
non_local_psp : 1.93578749045650E+00
|
|
total_energy : -8.74852102512731E+00
|
|
total_energy_eV : -2.38059363822020E+02
|
|
band_energy : 4.07197782157772E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381050E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381050E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381050E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329817E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329817E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329817E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 152 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 152, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 142.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 151.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS142_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS152_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.59E-13 6.93E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.94E-14 2.95E-13 2.22E-13 3.96E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 9.67E-13 3.56E-14 3.57E-14 1.57E-13 3.74E-14 3.75E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 152, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.669E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.4000E-03, 1.4000E-03, 1.4000E-03, Si]
|
|
- [ 2.5140E-01, 2.5140E-01, 2.5140E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77846060
|
|
2 2.00000 1.80116622
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.079E-14; max= 96.691E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001400000000 0.001400000000 0.001400000000
|
|
0.251400000000 0.251400000000 0.251400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00756924495623 0.00756924495623 0.00756924495623
|
|
2 1.35922012999724 1.35922012999724 1.35922012999724
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS152_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 161 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 161, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 151.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS151_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 161, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251276 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251276 -6.040E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251276 -3.553E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381038E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381038E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381038E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 161, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381038E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381038E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381038E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.5000E-03, 1.5000E-03, 1.5000E-03, Si]
|
|
- [ 2.5150E-01, 2.5150E-01, 2.5150E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.06007520E-27, -1.68669173E-27, -8.43345866E-27, ]
|
|
- [ -5.06007520E-27, 1.68669173E-27, 8.43345866E-27, ]
|
|
force_length_stats: {min: 9.97860286E-27, max: 9.97860286E-27, mean: 9.97860286E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77848701
|
|
2 2.00000 1.80119450
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001500000000 0.001500000000 0.001500000000
|
|
0.251500000000 0.251500000000 0.251500000000
|
|
rms dE/dt= 4.4495E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00810990531025 0.00810990531025 0.00810990531025
|
|
2 1.35976079035125 1.35976079035125 1.35976079035125
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.7611490E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.9625017E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS161_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 161, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364399120E+00
|
|
hartree : 5.97095313883398E-01
|
|
xc : -3.56480320072784E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847446443E+00
|
|
non_local_psp : 1.93578749049352E+00
|
|
total_energy : -8.74852102512763E+00
|
|
total_energy_eV : -2.38059363822029E+02
|
|
band_energy : 4.07197782153962E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381038E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381038E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381038E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329813E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329813E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329813E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 162 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 162, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 152.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 161.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS152_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS162_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.50E-13 6.92E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.91E-14 2.95E-13 2.22E-13 3.95E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 9.29E-13 3.56E-14 3.56E-14 1.57E-13 3.70E-14 3.71E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 162, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.504E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.5000E-03, 1.5000E-03, 1.5000E-03, Si]
|
|
- [ 2.5150E-01, 2.5150E-01, 2.5150E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77848701
|
|
2 2.00000 1.80119450
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.813E-14; max= 95.040E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001500000000 0.001500000000 0.001500000000
|
|
0.251500000000 0.251500000000 0.251500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00810990531025 0.00810990531025 0.00810990531025
|
|
2 1.35976079035125 1.35976079035125 1.35976079035125
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS162_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 171 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 171, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 161.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS161_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 171, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251275 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251276 -1.048E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251277 -4.441E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 4.441E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381025E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381025E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381025E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 171, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -4.441E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381025E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381025E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381025E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.6000E-03, 1.6000E-03, 1.6000E-03, Si]
|
|
- [ 2.5160E-01, 2.5160E-01, 2.5160E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-27, 1.68669173E-27, 8.43345866E-27, ]
|
|
- [ 8.43345866E-27, -1.68669173E-27, -8.43345866E-27, ]
|
|
force_length_stats: {min: 1.20453883E-26, max: 1.20453883E-26, mean: 1.20453883E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77851223
|
|
2 2.00000 1.80122161
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001600000000 0.001600000000 0.001600000000
|
|
0.251600000000 0.251600000000 0.251600000000
|
|
rms dE/dt= 4.2212E-26; max dE/dt= 5.1699E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00865056566426 0.00865056566426 0.00865056566426
|
|
2 1.36030145070527 1.36030145070527 1.36030145070527
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.9544082E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.5761002E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS171_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 171, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364400273E+00
|
|
hartree : 5.97095313884042E-01
|
|
xc : -3.56480320073006E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847451285E+00
|
|
non_local_psp : 1.93578749053193E+00
|
|
total_energy : -8.74852102512768E+00
|
|
total_energy_eV : -2.38059363822030E+02
|
|
band_energy : 4.07197782149927E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381025E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381025E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381025E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329810E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329810E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329810E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 172 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 172, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 162.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 171.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS162_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS172_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.43E-13 6.91E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.88E-14 2.95E-13 2.22E-13 3.94E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 8.98E-13 3.55E-14 3.55E-14 1.57E-13 3.67E-14 3.67E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 172, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.434E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.6000E-03, 1.6000E-03, 1.6000E-03, Si]
|
|
- [ 2.5160E-01, 2.5160E-01, 2.5160E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77851223
|
|
2 2.00000 1.80122161
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.600E-14; max= 94.342E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001600000000 0.001600000000 0.001600000000
|
|
0.251600000000 0.251600000000 0.251600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00865056566426 0.00865056566426 0.00865056566426
|
|
2 1.36030145070527 1.36030145070527 1.36030145070527
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS172_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 181 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 181, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 171.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS171_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 181, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251284 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251285 -7.461E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251285 -4.086E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 4.086E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381013E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381013E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381013E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 181, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -4.086E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381013E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381013E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381013E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.7000E-03, 1.7000E-03, 1.7000E-03, Si]
|
|
- [ 2.5170E-01, 2.5170E-01, 2.5170E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.43345866E-27, -1.68669173E-27, -5.06007520E-27, ]
|
|
- [ -8.43345866E-27, 1.68669173E-27, 5.06007520E-27, ]
|
|
force_length_stats: {min: 9.97860286E-27, max: 9.97860286E-27, mean: 9.97860286E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77853625
|
|
2 2.00000 1.80124757
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001700000000 0.001700000000 0.001700000000
|
|
0.251700000000 0.251700000000 0.251700000000
|
|
rms dE/dt= 3.5873E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00919122601828 0.00919122601828 0.00919122601828
|
|
2 1.36084211105929 1.36084211105929 1.36084211105929
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.7611490E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.9625017E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS181_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 181, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364401464E+00
|
|
hartree : 5.97095313884704E-01
|
|
xc : -3.56480320073318E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847456305E+00
|
|
non_local_psp : 1.93578749057182E+00
|
|
total_energy : -8.74852102512855E+00
|
|
total_energy_eV : -2.38059363822054E+02
|
|
band_energy : 4.07197782145449E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381013E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381013E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381013E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329806E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329806E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329806E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 182 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 182, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 172.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 181.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS172_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS182_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.38E-13 6.90E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.86E-14 2.95E-13 2.22E-13 3.93E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 8.73E-13 3.55E-14 3.55E-14 1.57E-13 3.65E-14 3.65E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 182, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.381E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.7000E-03, 1.7000E-03, 1.7000E-03, Si]
|
|
- [ 2.5170E-01, 2.5170E-01, 2.5170E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77853625
|
|
2 2.00000 1.80124757
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.428E-14; max= 93.812E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001700000000 0.001700000000 0.001700000000
|
|
0.251700000000 0.251700000000 0.251700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00919122601828 0.00919122601828 0.00919122601828
|
|
2 1.36084211105929 1.36084211105929 1.36084211105929
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS182_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 191 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 191, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 181.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS181_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 191, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251296 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251297 -7.638E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251297 -1.066E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381002E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381002E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381002E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 191, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46381002E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46381002E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46381002E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.8000E-03, 1.8000E-03, 1.8000E-03, Si]
|
|
- [ 2.5180E-01, 2.5180E-01, 2.5180E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.68669173E-26, 3.37338346E-27, 1.01201504E-26, ]
|
|
- [ 1.68669173E-26, -3.37338346E-27, -1.01201504E-26, ]
|
|
force_length_stats: {min: 1.99572057E-26, max: 1.99572057E-26, mean: 1.99572057E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77855908
|
|
2 2.00000 1.80127237
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001800000000 0.001800000000 0.001800000000
|
|
0.251800000000 0.251800000000 0.251800000000
|
|
rms dE/dt= 7.4455E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00973188637230 0.00973188637230 0.00973188637230
|
|
2 1.36138277141330 1.36138277141330 1.36138277141330
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1522298E-26 1.6866917E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.9250034E-25 8.6733169E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS191_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 191, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364402687E+00
|
|
hartree : 5.97095313885370E-01
|
|
xc : -3.56480320073670E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847461488E+00
|
|
non_local_psp : 1.93578749061310E+00
|
|
total_energy : -8.74852102512972E+00
|
|
total_energy_eV : -2.38059363822085E+02
|
|
band_energy : 4.07197782140672E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46381002E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46381002E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46381002E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329803E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329803E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329803E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 192 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 192, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 182.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 191.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS182_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS192_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.34E-13 6.90E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.84E-14 2.95E-13 2.22E-13 3.92E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 8.53E-13 3.54E-14 3.54E-14 1.57E-13 3.63E-14 3.63E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 192, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.342E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.8000E-03, 1.8000E-03, 1.8000E-03, Si]
|
|
- [ 2.5180E-01, 2.5180E-01, 2.5180E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77855908
|
|
2 2.00000 1.80127237
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.288E-14; max= 93.415E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001800000000 0.001800000000 0.001800000000
|
|
0.251800000000 0.251800000000 0.251800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00973188637230 0.00973188637230 0.00973188637230
|
|
2 1.36138277141330 1.36138277141330 1.36138277141330
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS192_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 201 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 201, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 191.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS191_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 201, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251311 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251312 -1.048E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251312 2.309E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380994E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380994E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380994E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 201, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380994E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380994E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380994E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.9000E-03, 1.9000E-03, 1.9000E-03, Si]
|
|
- [ 2.5190E-01, 2.5190E-01, 2.5190E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.90342106E-27, 8.43345866E-28, 8.43345866E-28, ]
|
|
- [ -5.90342106E-27, -8.43345866E-28, -8.43345866E-28, ]
|
|
force_length_stats: {min: 6.02269414E-27, max: 6.02269414E-27, mean: 6.02269414E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77858071
|
|
2 2.00000 1.80129602
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001900000000 0.001900000000 0.001900000000
|
|
0.251900000000 0.251900000000 0.251900000000
|
|
rms dE/dt= 3.7886E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01027254672631 0.01027254672631 0.01027254672631
|
|
2 1.36192343176732 1.36192343176732 1.36192343176732
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.4772041E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.7880501E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS201_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 201, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364403940E+00
|
|
hartree : 5.97095313886013E-01
|
|
xc : -3.56480320074058E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847466826E+00
|
|
non_local_psp : 1.93578749065569E+00
|
|
total_energy : -8.74852102513121E+00
|
|
total_energy_eV : -2.38059363822126E+02
|
|
band_energy : 4.07197782135623E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380994E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380994E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380994E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329800E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329800E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329800E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 202 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 202, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 192.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 201.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS192_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS202_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.31E-13 6.89E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.83E-14 2.95E-13 2.22E-13 3.92E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 8.36E-13 3.54E-14 3.54E-14 1.57E-13 3.61E-14 3.61E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 202, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.314E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.9000E-03, 1.9000E-03, 1.9000E-03, Si]
|
|
- [ 2.5190E-01, 2.5190E-01, 2.5190E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.77858071
|
|
2 2.00000 1.80129602
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.175E-14; max= 93.142E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.001900000000 0.001900000000 0.001900000000
|
|
0.251900000000 0.251900000000 0.251900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01027254672631 0.01027254672631 0.01027254672631
|
|
2 1.36192343176732 1.36192343176732 1.36192343176732
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS202_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 211 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 211, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 201.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS201_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 211, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251317 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251318 -1.190E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251318 -8.882E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380988E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380988E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380988E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 211, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380988E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380988E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380988E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.0000E-03, 2.0000E-03, 2.0000E-03, Si]
|
|
- [ 2.5200E-01, 2.5200E-01, 2.5200E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.02403008E-26, 6.74676693E-27, 6.74676693E-27, ]
|
|
- [ 2.02403008E-26, -6.74676693E-27, -6.74676693E-27, ]
|
|
force_length_stats: {min: 2.23764945E-26, max: 2.23764945E-26, mean: 2.23764945E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73525991
|
|
2 2.00000 1.80131852
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002000000000 0.002000000000 0.002000000000
|
|
0.252000000000 0.252000000000 0.252000000000
|
|
rms dE/dt= 7.1746E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01081320708033 0.01081320708033 0.01081320708033
|
|
2 1.36246409212134 1.36246409212134 1.36246409212134
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.2919075E-26 2.0240301E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.6432550E-25 1.0407980E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS211_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 211, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364405217E+00
|
|
hartree : 5.97095313886614E-01
|
|
xc : -3.56480320074356E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847472283E+00
|
|
non_local_psp : 1.93578749069929E+00
|
|
total_energy : -8.74852102513179E+00
|
|
total_energy_eV : -2.38059363822142E+02
|
|
band_energy : 4.07197782130410E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380988E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380988E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380988E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329799E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329799E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329799E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 212 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 212, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 202.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 211.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS202_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS212_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.30E-13 6.89E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.81E-14 2.95E-13 2.22E-13 3.91E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 8.21E-13 3.54E-14 3.54E-14 1.57E-13 3.60E-14 3.59E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 212, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.299E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.0000E-03, 2.0000E-03, 2.0000E-03, Si]
|
|
- [ 2.5200E-01, 2.5200E-01, 2.5200E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73525991
|
|
2 2.00000 1.80131852
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.085E-14; max= 92.990E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002000000000 0.002000000000 0.002000000000
|
|
0.252000000000 0.252000000000 0.252000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01081320708033 0.01081320708033 0.01081320708033
|
|
2 1.36246409212134 1.36246409212134 1.36246409212134
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS212_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 221 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 221, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 211.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS211_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 221, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251341 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251342 -1.048E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251342 1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380981E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380981E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380981E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 221, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380981E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380981E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380981E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.1000E-03, 2.1000E-03, 2.1000E-03, Si]
|
|
- [ 2.5210E-01, 2.5210E-01, 2.5210E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.74676693E-27, -6.74676693E-27, 0.00000000E+00, ]
|
|
- [ -6.74676693E-27, 6.74676693E-27, 0.00000000E+00, ]
|
|
force_length_stats: {min: 9.54136929E-27, max: 9.54136929E-27, mean: 9.54136929E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73528706
|
|
2 2.00000 1.80133987
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002100000000 0.002100000000 0.002100000000
|
|
0.252100000000 0.252100000000 0.252100000000
|
|
rms dE/dt= 5.2647E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01135386743434 0.01135386743434 0.01135386743434
|
|
2 1.36300475247535 1.36300475247535 1.36300475247535
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.5087121E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.8326934E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS221_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 221, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364406528E+00
|
|
hartree : 5.97095313887267E-01
|
|
xc : -3.56480320074843E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847477913E+00
|
|
non_local_psp : 1.93578749074433E+00
|
|
total_energy : -8.74852102513415E+00
|
|
total_energy_eV : -2.38059363822206E+02
|
|
band_energy : 4.07197782124716E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380981E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380981E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380981E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329797E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329797E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329797E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 222 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 222, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 212.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 221.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS212_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS222_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.30E-13 6.88E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.80E-14 2.95E-13 2.22E-13 3.91E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 8.09E-13 3.53E-14 3.54E-14 1.57E-13 3.58E-14 3.58E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 222, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.297E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.1000E-03, 2.1000E-03, 2.1000E-03, Si]
|
|
- [ 2.5210E-01, 2.5210E-01, 2.5210E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73528706
|
|
2 2.00000 1.80133987
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.014E-14; max= 92.971E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002100000000 0.002100000000 0.002100000000
|
|
0.252100000000 0.252100000000 0.252100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01135386743434 0.01135386743434 0.01135386743434
|
|
2 1.36300475247535 1.36300475247535 1.36300475247535
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS222_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 231 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 231, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 221.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS221_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 231, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251363 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251363 -6.750E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251364 -2.132E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380976E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380976E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380976E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 231, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380976E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380976E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380976E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.2000E-03, 2.2000E-03, 2.2000E-03, Si]
|
|
- [ 2.5220E-01, 2.5220E-01, 2.5220E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.34935339E-26, 6.74676693E-27, -1.34935339E-26, ]
|
|
- [ -1.34935339E-26, -6.74676693E-27, 1.34935339E-26, ]
|
|
force_length_stats: {min: 2.02403008E-26, max: 2.02403008E-26, mean: 2.02403008E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73531311
|
|
2 2.00000 1.80136007
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002200000000 0.002200000000 0.002200000000
|
|
0.252200000000 0.252200000000 0.252200000000
|
|
rms dE/dt= 7.7068E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01189452778836 0.01189452778836 0.01189452778836
|
|
2 1.36354541282937 1.36354541282937 1.36354541282937
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.1685743E-26 1.3493534E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 6.0090502E-25 6.9386535E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS231_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 231, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364407863E+00
|
|
hartree : 5.97095313887901E-01
|
|
xc : -3.56480320075319E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847483667E+00
|
|
non_local_psp : 1.93578749079044E+00
|
|
total_energy : -8.74852102513637E+00
|
|
total_energy_eV : -2.38059363822266E+02
|
|
band_energy : 4.07197782118906E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380976E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380976E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380976E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329795E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329795E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329795E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 232 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 232, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 222.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 231.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS222_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS232_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.31E-13 6.87E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.79E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.99E-13 3.53E-14 3.53E-14 1.57E-13 3.57E-14 3.57E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 232, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.312E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.2000E-03, 2.2000E-03, 2.2000E-03, Si]
|
|
- [ 2.5220E-01, 2.5220E-01, 2.5220E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73531311
|
|
2 2.00000 1.80136007
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.963E-14; max= 93.120E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002200000000 0.002200000000 0.002200000000
|
|
0.252200000000 0.252200000000 0.252200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01189452778836 0.01189452778836 0.01189452778836
|
|
2 1.36354541282937 1.36354541282937 1.36354541282937
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS232_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 241 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 241, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 231.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS231_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 241, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251385 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251386 -1.101E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251386 1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380973E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380973E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380973E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 241, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380973E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380973E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380973E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.3000E-03, 2.3000E-03, 2.3000E-03, Si]
|
|
- [ 2.5230E-01, 2.5230E-01, 2.5230E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.74676693E-27, -6.74676693E-27, 0.00000000E+00, ]
|
|
- [ -6.74676693E-27, 6.74676693E-27, 0.00000000E+00, ]
|
|
force_length_stats: {min: 9.54136929E-27, max: 9.54136929E-27, mean: 9.54136929E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73533807
|
|
2 2.00000 1.80137912
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002300000000 0.002300000000 0.002300000000
|
|
0.252300000000 0.252300000000 0.252300000000
|
|
rms dE/dt= 7.9595E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01243518814238 0.01243518814238 0.01243518814238
|
|
2 1.36408607318338 1.36408607318339 1.36408607318338
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.5087121E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.8326934E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS241_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 241, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364409221E+00
|
|
hartree : 5.97095313888514E-01
|
|
xc : -3.56480320075800E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847489533E+00
|
|
non_local_psp : 1.93578749083748E+00
|
|
total_energy : -8.74852102513861E+00
|
|
total_energy_eV : -2.38059363822327E+02
|
|
band_energy : 4.07197782112757E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380973E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380973E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380973E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329794E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329794E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329794E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 242 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 242, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 232.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 241.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS232_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS242_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.35E-13 6.87E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.79E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.90E-13 3.53E-14 3.53E-14 1.57E-13 3.56E-14 3.56E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 242, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.350E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.3000E-03, 2.3000E-03, 2.3000E-03, Si]
|
|
- [ 2.5230E-01, 2.5230E-01, 2.5230E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73533807
|
|
2 2.00000 1.80137912
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.933E-14; max= 93.499E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002300000000 0.002300000000 0.002300000000
|
|
0.252300000000 0.252300000000 0.252300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01243518814238 0.01243518814238 0.01243518814238
|
|
2 1.36408607318338 1.36408607318339 1.36408607318338
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS242_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 251 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 251, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 241.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS241_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 251, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251411 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251411 -4.796E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251412 -1.954E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380970E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380970E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380970E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 251, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380970E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380970E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380970E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.4000E-03, 2.4000E-03, 2.4000E-03, Si]
|
|
- [ 2.5240E-01, 2.5240E-01, 2.5240E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.86985925E-42, 2.19269925E-26, -2.86737594E-26, ]
|
|
- [ 0.00000000E+00, -2.19269925E-26, 2.86737594E-26, ]
|
|
force_length_stats: {min: 3.60967794E-26, max: 3.60967794E-26, mean: 3.60967794E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73536194
|
|
2 2.00000 1.80139702
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002400000000 0.002400000000 0.002400000000
|
|
0.252400000000 0.252400000000 0.252400000000
|
|
rms dE/dt= 1.2307E-25; max dE/dt= 1.0340E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01297584849639 0.01297584849639 0.01297584849639
|
|
2 1.36462673353740 1.36462673353740 1.36462673353740
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.0840485E-26 2.8673759E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.0716608E-24 1.4744639E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS251_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 251, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364410601E+00
|
|
hartree : 5.97095313889137E-01
|
|
xc : -3.56480320076320E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847495518E+00
|
|
non_local_psp : 1.93578749088554E+00
|
|
total_energy : -8.74852102514116E+00
|
|
total_energy_eV : -2.38059363822397E+02
|
|
band_energy : 4.07197782106427E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380970E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380970E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380970E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329793E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329793E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329793E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 252 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 252, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 242.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 251.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS242_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS252_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.43E-13 6.85E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.78E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.82E-13 3.53E-14 3.53E-14 1.57E-13 3.56E-14 3.56E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 252, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.425E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.4000E-03, 2.4000E-03, 2.4000E-03, Si]
|
|
- [ 2.5240E-01, 2.5240E-01, 2.5240E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73536194
|
|
2 2.00000 1.80139702
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.931E-14; max= 94.255E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002400000000 0.002400000000 0.002400000000
|
|
0.252400000000 0.252400000000 0.252400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01297584849639 0.01297584849639 0.01297584849639
|
|
2 1.36462673353740 1.36462673353740 1.36462673353740
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS252_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 261 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 261, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 251.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS251_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 261, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251440 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251440 -5.507E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251440 5.329E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380964E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380964E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380964E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 261, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380964E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380964E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380964E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.5000E-03, 2.5000E-03, 2.5000E-03, Si]
|
|
- [ 2.5250E-01, 2.5250E-01, 2.5250E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.01201504E-26, -3.37338346E-27, 1.51802256E-26, ]
|
|
- [ 1.01201504E-26, 3.37338346E-27, -1.51802256E-26, ]
|
|
force_length_stats: {min: 1.85536091E-26, max: 1.85536091E-26, mean: 1.85536091E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73538471
|
|
2 2.00000 1.80141378
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002500000000 0.002500000000 0.002500000000
|
|
0.252500000000 0.252500000000 0.252500000000
|
|
rms dE/dt= 6.9646E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01351650885041 0.01351650885041 0.01351650885041
|
|
2 1.36516739389142 1.36516739389142 1.36516739389142
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0711931E-26 1.5180226E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.5082960E-25 7.8059852E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS261_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 261, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364412000E+00
|
|
hartree : 5.97095313889721E-01
|
|
xc : -3.56480320076873E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847501605E+00
|
|
non_local_psp : 1.93578749093450E+00
|
|
total_energy : -8.74852102514403E+00
|
|
total_energy_eV : -2.38059363822475E+02
|
|
band_energy : 4.07197782099800E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380964E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380964E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380964E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329792E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329792E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329792E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 262 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 262, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 252.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 261.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS252_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS262_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.56E-13 6.84E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.77E-14 2.95E-13 2.22E-13 3.90E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.75E-13 3.53E-14 3.53E-14 1.57E-13 3.55E-14 3.55E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 262, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.563E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.5000E-03, 2.5000E-03, 2.5000E-03, Si]
|
|
- [ 2.5250E-01, 2.5250E-01, 2.5250E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.73538471
|
|
2 2.00000 1.80141378
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.969E-14; max= 95.629E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002500000000 0.002500000000 0.002500000000
|
|
0.252500000000 0.252500000000 0.252500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01351650885041 0.01351650885041 0.01351650885041
|
|
2 1.36516739389142 1.36516739389142 1.36516739389142
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS262_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 271 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 271, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 261.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS261_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 271, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251472 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251473 -8.349E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251473 0.000E+00 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 0.000E+00 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380960E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380960E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380960E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 271, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380960E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380960E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380960E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.6000E-03, 2.6000E-03, 2.6000E-03, Si]
|
|
- [ 2.5260E-01, 2.5260E-01, 2.5260E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.37338346E-27, 8.43345866E-27, 3.37338346E-27, ]
|
|
- [ -3.37338346E-27, -8.43345866E-27, -3.37338346E-27, ]
|
|
force_length_stats: {min: 9.68930632E-27, max: 9.68930632E-27, mean: 9.68930632E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75497669
|
|
2 2.00000 1.80142939
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002600000000 0.002600000000 0.002600000000
|
|
0.252600000000 0.252600000000 0.252600000000
|
|
rms dE/dt= 8.7306E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01405716920443 0.01405716920443 0.01405716920443
|
|
2 1.36570805424543 1.36570805424543 1.36570805424543
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.5941236E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.8766138E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS271_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 271, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364413419E+00
|
|
hartree : 5.97095313890310E-01
|
|
xc : -3.56480320077468E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847507795E+00
|
|
non_local_psp : 1.93578749098432E+00
|
|
total_energy : -8.74852102514728E+00
|
|
total_energy_eV : -2.38059363822563E+02
|
|
band_energy : 4.07197782092969E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380960E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380960E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380960E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329791E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329791E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329791E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 272 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 272, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 262.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 271.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS262_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS272_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 9.82E-13 6.81E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.77E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.69E-13 3.53E-14 3.53E-14 1.57E-13 3.54E-14 3.54E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 272, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.820E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.6000E-03, 2.6000E-03, 2.6000E-03, Si]
|
|
- [ 2.5260E-01, 2.5260E-01, 2.5260E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75497669
|
|
2 2.00000 1.80142939
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.078E-14; max= 98.196E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002600000000 0.002600000000 0.002600000000
|
|
0.252600000000 0.252600000000 0.252600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01405716920443 0.01405716920443 0.01405716920443
|
|
2 1.36570805424543 1.36570805424543 1.36570805424543
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS272_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 281 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 281, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 271.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS271_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 281, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251509 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251510 -9.948E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251510 1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 281, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380956E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380956E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380956E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.7000E-03, 2.7000E-03, 2.7000E-03, Si]
|
|
- [ 2.5270E-01, 2.5270E-01, 2.5270E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.10836467E-26, -4.21672933E-27, 3.28904888E-26, ]
|
|
- [ 2.10836467E-26, 4.21672933E-27, -3.28904888E-26, ]
|
|
force_length_stats: {min: 3.92948497E-26, max: 3.92948497E-26, mean: 3.92948497E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75499313
|
|
2 2.00000 1.80144387
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002700000000 0.002700000000 0.002700000000
|
|
0.252700000000 0.252700000000 0.252700000000
|
|
rms dE/dt= 1.2644E-25; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01459782955844 0.01459782955844 0.01459782955844
|
|
2 1.36624871459945 1.36624871459945 1.36624871459945
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.2686892E-26 3.2890489E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1666068E-24 1.6912968E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS281_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 281, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364414856E+00
|
|
hartree : 5.97095313890901E-01
|
|
xc : -3.56480320078116E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847514073E+00
|
|
non_local_psp : 1.93578749103489E+00
|
|
total_energy : -8.74852102515101E+00
|
|
total_energy_eV : -2.38059363822665E+02
|
|
band_energy : 4.07197782085856E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 282 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 282, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 272.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 281.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS272_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS282_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.30E-13 2.32E-13 6.38E-14 6.76E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.76E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.64E-13 3.53E-14 3.53E-14 1.57E-13 3.54E-14 3.54E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 282, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.7000E-03, 2.7000E-03, 2.7000E-03, Si]
|
|
- [ 2.5270E-01, 2.5270E-01, 2.5270E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75499313
|
|
2 2.00000 1.80144387
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 27.948E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002700000000 0.002700000000 0.002700000000
|
|
0.252700000000 0.252700000000 0.252700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01459782955844 0.01459782955844 0.01459782955844
|
|
2 1.36624871459945 1.36624871459945 1.36624871459945
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS282_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 291 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 291, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 281.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS281_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 291, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251547 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251548 -9.237E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251548 1.776E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 291, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380955E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380955E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380955E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.8000E-03, 2.8000E-03, 2.8000E-03, Si]
|
|
- [ 2.5280E-01, 2.5280E-01, 2.5280E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.74676693E-27, 1.68669173E-27, 5.06007520E-27, ]
|
|
- [ 6.74676693E-27, -1.68669173E-27, -5.06007520E-27, ]
|
|
force_length_stats: {min: 8.60047406E-27, max: 8.60047406E-27, mean: 8.60047406E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75500845
|
|
2 2.00000 1.80145720
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002800000000 0.002800000000 0.002800000000
|
|
0.252800000000 0.252800000000 0.252800000000
|
|
rms dE/dt= 5.3579E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01513848991246 0.01513848991246 0.01513848991246
|
|
2 1.36678937495347 1.36678937495347 1.36678937495347
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.9654860E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.5533554E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS291_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 291, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364416308E+00
|
|
hartree : 5.97095313891478E-01
|
|
xc : -3.56480320078768E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847520435E+00
|
|
non_local_psp : 1.93578749108619E+00
|
|
total_energy : -8.74852102515476E+00
|
|
total_energy_eV : -2.38059363822767E+02
|
|
band_energy : 4.07197782078611E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 292 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 292, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 282.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 291.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS282_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS292_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 7.82E-14 6.65E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.76E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.60E-13 3.53E-14 3.53E-14 1.57E-13 3.53E-14 3.53E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 292, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.8000E-03, 2.8000E-03, 2.8000E-03, Si]
|
|
- [ 2.5280E-01, 2.5280E-01, 2.5280E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75500845
|
|
2 2.00000 1.80145720
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.002E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002800000000 0.002800000000 0.002800000000
|
|
0.252800000000 0.252800000000 0.252800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01513848991246 0.01513848991246 0.01513848991246
|
|
2 1.36678937495347 1.36678937495347 1.36678937495347
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS292_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 301 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 301, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 291.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS291_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 301, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251585 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251586 -1.119E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251586 3.020E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 301, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.020E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380954E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380954E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380954E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 2.9000E-03, 2.9000E-03, 2.9000E-03, Si]
|
|
- [ 2.5290E-01, 2.5290E-01, 2.5290E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, -2.53003760E-27, 8.43345866E-28, ]
|
|
- [ 8.43345866E-28, 2.53003760E-27, -8.43345866E-28, ]
|
|
force_length_stats: {min: 2.79706181E-27, max: 2.79706181E-27, mean: 2.79706181E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75502264
|
|
2 2.00000 1.80146939
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002900000000 0.002900000000 0.002900000000
|
|
0.252900000000 0.252900000000 0.252900000000
|
|
rms dE/dt= 1.5731E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01567915026648 0.01567915026648 0.01567915026648
|
|
2 1.36733003530748 1.36733003530748 1.36733003530748
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.6148844E-27 2.5300376E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.3040687E-26 1.3009975E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS301_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 301, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364417775E+00
|
|
hartree : 5.97095313892068E-01
|
|
xc : -3.56480320079429E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847526867E+00
|
|
non_local_psp : 1.93578749113805E+00
|
|
total_energy : -8.74852102515857E+00
|
|
total_energy_eV : -2.38059363822870E+02
|
|
band_energy : 4.07197782071192E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 302 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 302, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 292.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 301.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS292_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS302_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 1.08E-13 6.41E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.76E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.56E-13 3.52E-14 3.52E-14 1.57E-13 3.53E-14 3.53E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 302, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.9000E-03, 2.9000E-03, 2.9000E-03, Si]
|
|
- [ 2.5290E-01, 2.5290E-01, 2.5290E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75502264
|
|
2 2.00000 1.80146939
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.143E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.002900000000 0.002900000000 0.002900000000
|
|
0.252900000000 0.252900000000 0.252900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01567915026648 0.01567915026648 0.01567915026648
|
|
2 1.36733003530748 1.36733003530748 1.36733003530748
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS302_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 311 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 311, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 301.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS301_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 311, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251632 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251633 -1.066E-13 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251633 1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 311, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380956E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380956E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380956E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.0000E-03, 3.0000E-03, 3.0000E-03, Si]
|
|
- [ 2.5300E-01, 2.5300E-01, 2.5300E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.02403008E-26, -2.36136843E-26, 1.01201504E-26, ]
|
|
- [ -2.02403008E-26, 2.36136843E-26, -1.01201504E-26, ]
|
|
force_length_stats: {min: 3.27061661E-26, max: 3.27061661E-26, mean: 3.27061661E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75503569
|
|
2 2.00000 1.80148045
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003000000000 0.003000000000 0.003000000000
|
|
0.253000000000 0.253000000000 0.253000000000
|
|
rms dE/dt= 2.0775E-25; max dE/dt= 4.1359E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01621981062049 0.01621981062049 0.01621981062049
|
|
2 1.36787069566150 1.36787069566150 1.36787069566150
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.8882914E-26 2.3613684E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.7099839E-25 1.2142644E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS311_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 311, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364419256E+00
|
|
hartree : 5.97095313892661E-01
|
|
xc : -3.56480320080183E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847533378E+00
|
|
non_local_psp : 1.93578749119058E+00
|
|
total_energy : -8.74852102516328E+00
|
|
total_energy_eV : -2.38059363822999E+02
|
|
band_energy : 4.07197782063521E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 312 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 312, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 302.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 311.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS302_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS312_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 1.81E-13 5.72E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.52E-13 3.52E-14 3.52E-14 1.57E-13 3.53E-14 3.53E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 312, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.0000E-03, 3.0000E-03, 3.0000E-03, Si]
|
|
- [ 2.5300E-01, 2.5300E-01, 2.5300E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75503569
|
|
2 2.00000 1.80148045
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 28.527E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003000000000 0.003000000000 0.003000000000
|
|
0.253000000000 0.253000000000 0.253000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01621981062049 0.01621981062049 0.01621981062049
|
|
2 1.36787069566150 1.36787069566150 1.36787069566150
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS312_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 321 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 321, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 311.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS311_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 321, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251676 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251676 -6.217E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251676 -1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380957E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380957E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380957E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 321, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380957E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380957E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380957E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.1000E-03, 3.1000E-03, 3.1000E-03, Si]
|
|
- [ 2.5310E-01, 2.5310E-01, 2.5310E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.60235715E-26, -1.93969549E-26, 2.27703384E-26, ]
|
|
- [ -1.60235715E-26, 1.93969549E-26, -2.27703384E-26, ]
|
|
force_length_stats: {min: 3.39335382E-26, max: 3.39335382E-26, mean: 3.39335382E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75504762
|
|
2 2.00000 1.80149037
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003100000000 0.003100000000 0.003100000000
|
|
0.253100000000 0.253100000000 0.253100000000
|
|
rms dE/dt= 1.1624E-25; max dE/dt= 2.0680E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01676047097451 0.01676047097451 0.01676047097451
|
|
2 1.36841135601552 1.36841135601552 1.36841135601552
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9591537E-26 2.2770338E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.0074373E-24 1.1708978E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS321_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 321, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364420744E+00
|
|
hartree : 5.97095313893219E-01
|
|
xc : -3.56480320080905E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847539933E+00
|
|
non_local_psp : 1.93578749124355E+00
|
|
total_energy : -8.74852102516765E+00
|
|
total_energy_eV : -2.38059363823118E+02
|
|
band_energy : 4.07197782055755E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380957E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380957E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380957E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329790E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329790E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329790E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 322 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 322, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 312.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 321.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS312_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS322_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 3.58E-13 3.94E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.49E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 322, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.1000E-03, 3.1000E-03, 3.1000E-03, Si]
|
|
- [ 2.5310E-01, 2.5310E-01, 2.5310E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75504762
|
|
2 2.00000 1.80149037
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.495E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003100000000 0.003100000000 0.003100000000
|
|
0.253100000000 0.253100000000 0.253100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01676047097451 0.01676047097451 0.01676047097451
|
|
2 1.36841135601552 1.36841135601552 1.36841135601552
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS322_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 331 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 331, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 321.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS321_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 331, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251721 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251722 -8.171E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251722 3.553E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 331, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380955E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380955E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380955E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.2000E-03, 3.2000E-03, 3.2000E-03, Si]
|
|
- [ 2.5320E-01, 2.5320E-01, 2.5320E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.19269925E-26, -1.68669173E-27, -2.02403008E-26, ]
|
|
- [ -2.19269925E-26, 1.68669173E-27, 2.02403008E-26, ]
|
|
force_length_stats: {min: 2.98882536E-26, max: 2.98882536E-26, mean: 2.98882536E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75505840
|
|
2 2.00000 1.80149915
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003200000000 0.003200000000 0.003200000000
|
|
0.253200000000 0.253200000000 0.253200000000
|
|
rms dE/dt= 9.3863E-26; max dE/dt= 1.5510E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01730113132852 0.01730113132852 0.01730113132852
|
|
2 1.36895201636953 1.36895201636953 1.36895201636953
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.7255991E-26 2.1926993E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.8733867E-25 1.1275312E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS331_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 331, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364422240E+00
|
|
hartree : 5.97095313893772E-01
|
|
xc : -3.56480320081642E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847546532E+00
|
|
non_local_psp : 1.93578749129687E+00
|
|
total_energy : -8.74852102517217E+00
|
|
total_energy_eV : -2.38059363823241E+02
|
|
band_energy : 4.07197782047850E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380955E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380955E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380955E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 332 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 332, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 322.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 331.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS322_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS332_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 5.45E-13 2.00E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.89E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.46E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 332, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.2000E-03, 3.2000E-03, 3.2000E-03, Si]
|
|
- [ 2.5320E-01, 2.5320E-01, 2.5320E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75505840
|
|
2 2.00000 1.80149915
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.517E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003200000000 0.003200000000 0.003200000000
|
|
0.253200000000 0.253200000000 0.253200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01730113132852 0.01730113132852 0.01730113132852
|
|
2 1.36895201636953 1.36895201636953 1.36895201636953
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS332_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 341 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 341, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 331.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS331_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 341, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251770 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251771 -7.994E-14 1.073E-19 9.751E-13
|
|
ETOT 3 -8.7485210251771 -1.066E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 341, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380954E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380954E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380954E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.3000E-03, 3.3000E-03, 3.3000E-03, Si]
|
|
- [ 2.5330E-01, 2.5330E-01, 2.5330E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.43368797E-26, -8.43345866E-28, -1.43368797E-26, ]
|
|
- [ -1.43368797E-26, 8.43345866E-28, 1.43368797E-26, ]
|
|
force_length_stats: {min: 2.02929414E-26, max: 2.02929414E-26, mean: 2.02929414E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75506805
|
|
2 2.00000 1.80150680
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003300000000 0.003300000000 0.003300000000
|
|
0.253300000000 0.253300000000 0.253300000000
|
|
rms dE/dt= 7.2091E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01784179168254 0.01784179168254 0.01784179168254
|
|
2 1.36949267672355 1.36949267672355 1.36949267672355
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.1716135E-26 1.4336880E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 6.0246785E-25 7.3723194E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS341_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 341, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364423745E+00
|
|
hartree : 5.97095313894330E-01
|
|
xc : -3.56480320082424E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847553184E+00
|
|
non_local_psp : 1.93578749135067E+00
|
|
total_energy : -8.74852102517711E+00
|
|
total_energy_eV : -2.38059363823375E+02
|
|
band_energy : 4.07197782039804E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 342 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 342, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 332.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 341.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS332_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS342_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.25E-13 1.12E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.75E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.43E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 342, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.3000E-03, 3.3000E-03, 3.3000E-03, Si]
|
|
- [ 2.5330E-01, 2.5330E-01, 2.5330E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75506805
|
|
2 2.00000 1.80150680
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.946E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003300000000 0.003300000000 0.003300000000
|
|
0.253300000000 0.253300000000 0.253300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01784179168254 0.01784179168254 0.01784179168254
|
|
2 1.36949267672355 1.36949267672355 1.36949267672355
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS342_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 351 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 351, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 341.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS341_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 351, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251826 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251827 -6.928E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251827 -1.599E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380952E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380952E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380952E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 351, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380952E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380952E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380952E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.4000E-03, 3.4000E-03, 3.4000E-03, Si]
|
|
- [ 2.5340E-01, 2.5340E-01, 2.5340E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.06007520E-27, -3.37338346E-27, 4.21672933E-27, ]
|
|
- [ -5.06007520E-27, 3.37338346E-27, -4.21672933E-27, ]
|
|
force_length_stats: {min: 7.40032994E-27, max: 7.40032994E-27, mean: 7.40032994E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75507656
|
|
2 2.00000 1.77260624
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003400000000 0.003400000000 0.003400000000
|
|
0.253400000000 0.253400000000 0.253400000000
|
|
rms dE/dt= 3.1067E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01838245203656 0.01838245203656 0.01838245203656
|
|
2 1.37003333707757 1.37003333707756 1.37003333707757
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.2725825E-27 5.0600752E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.1970501E-25 2.6019951E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS351_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 351, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364425257E+00
|
|
hartree : 5.97095313894898E-01
|
|
xc : -3.56480320083270E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847559871E+00
|
|
non_local_psp : 1.93578749140474E+00
|
|
total_energy : -8.74852102518267E+00
|
|
total_energy_eV : -2.38059363823526E+02
|
|
band_energy : 4.07197782031525E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380952E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380952E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380952E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329788E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329788E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329788E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 352 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 352, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 342.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 351.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS342_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS352_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.54E-13 7.63E-14 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.41E-13 3.52E-14 3.52E-14 1.57E-13 3.52E-14 3.52E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 352, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.4000E-03, 3.4000E-03, 3.4000E-03, Si]
|
|
- [ 2.5340E-01, 2.5340E-01, 2.5340E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75507656
|
|
2 2.00000 1.77260624
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.094E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003400000000 0.003400000000 0.003400000000
|
|
0.253400000000 0.253400000000 0.253400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01838245203656 0.01838245203656 0.01838245203656
|
|
2 1.37003333707757 1.37003333707756 1.37003333707757
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS352_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 361 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 361, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 351.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS351_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 361, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251883 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251884 -7.283E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251885 -5.329E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 361, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -5.329E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380954E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380954E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380954E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.5000E-03, 3.5000E-03, 3.5000E-03, Si]
|
|
- [ 2.5350E-01, 2.5350E-01, 2.5350E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.18068421E-26, -6.74676693E-27, -1.68669173E-27, ]
|
|
- [ -1.18068421E-26, 6.74676693E-27, 1.68669173E-27, ]
|
|
force_length_stats: {min: 1.37027484E-26, max: 1.37027484E-26, mean: 1.37027484E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75508393
|
|
2 2.00000 1.77260687
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003500000000 0.003500000000 0.003500000000
|
|
0.253500000000 0.253500000000 0.253500000000
|
|
rms dE/dt= 5.8862E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01892311239057 0.01892311239057 0.01892311239057
|
|
2 1.37057399743158 1.37057399743158 1.37057399743158
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.9112855E-27 1.1806842E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.0681462E-25 6.0713218E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS361_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 361, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364426772E+00
|
|
hartree : 5.97095313895449E-01
|
|
xc : -3.56480320084137E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847566578E+00
|
|
non_local_psp : 1.93578749145900E+00
|
|
total_energy : -8.74852102518845E+00
|
|
total_energy_eV : -2.38059363823684E+02
|
|
band_energy : 4.07197782023139E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380954E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380954E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380954E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 362 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 362, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 352.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 361.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS352_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS362_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.67E-13 5.95E-14 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.39E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 362, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.5000E-03, 3.5000E-03, 3.5000E-03, Si]
|
|
- [ 2.5350E-01, 2.5350E-01, 2.5350E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75508393
|
|
2 2.00000 1.77260687
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.153E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003500000000 0.003500000000 0.003500000000
|
|
0.253500000000 0.253500000000 0.253500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01892311239057 0.01892311239057 0.01892311239057
|
|
2 1.37057399743158 1.37057399743158 1.37057399743158
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS362_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 371 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 371, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 361.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS361_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 371, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251939 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210251940 -8.704E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210251940 1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 371, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380956E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380956E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380956E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.6000E-03, 3.6000E-03, 3.6000E-03, Si]
|
|
- [ 2.5360E-01, 2.5360E-01, 2.5360E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.10836467E-27, -6.32509400E-27, 1.56018985E-26, ]
|
|
- [ 2.10836467E-27, 6.32509400E-27, -1.56018985E-26, ]
|
|
force_length_stats: {min: 1.69667691E-26, max: 1.69667691E-26, mean: 1.69667691E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75509015
|
|
2 2.00000 1.77260640
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003600000000 0.003600000000 0.003600000000
|
|
0.253600000000 0.253600000000 0.253600000000
|
|
rms dE/dt= 7.6827E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01946377274459 0.01946377274459 0.01946377274459
|
|
2 1.37111465778560 1.37111465778560 1.37111465778560
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 9.7957687E-27 1.5601899E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.0371864E-25 8.0228181E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS371_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 371, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364428286E+00
|
|
hartree : 5.97095313895985E-01
|
|
xc : -3.56480320084984E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847573295E+00
|
|
non_local_psp : 1.93578749151341E+00
|
|
total_energy : -8.74852102519401E+00
|
|
total_energy_eV : -2.38059363823835E+02
|
|
band_energy : 4.07197782014687E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380956E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380956E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380956E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329789E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329789E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329789E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 372 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 372, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 362.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 371.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS362_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS372_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.73E-13 5.05E-14 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.37E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 372, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.6000E-03, 3.6000E-03, 3.6000E-03, Si]
|
|
- [ 2.5360E-01, 2.5360E-01, 2.5360E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75509015
|
|
2 2.00000 1.77260640
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.178E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003600000000 0.003600000000 0.003600000000
|
|
0.253600000000 0.253600000000 0.253600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.01946377274459 0.01946377274459 0.01946377274459
|
|
2 1.37111465778560 1.37111465778560 1.37111465778560
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS372_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 381 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 381, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 371.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS371_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 381, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210251999 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252000 -1.048E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252000 3.553E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380953E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380953E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380953E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 381, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380953E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380953E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380953E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.7000E-03, 3.7000E-03, 3.7000E-03, Si]
|
|
- [ 2.5370E-01, 2.5370E-01, 2.5370E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.79505640E-27, -1.30718609E-26, 2.95171053E-27, ]
|
|
- [ -3.79505640E-27, 1.30718609E-26, -2.95171053E-27, ]
|
|
force_length_stats: {min: 1.39279789E-26, max: 1.39279789E-26, mean: 1.39279789E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75509523
|
|
2 2.00000 1.77260482
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003700000000 0.003700000000 0.003700000000
|
|
0.253700000000 0.253700000000 0.253700000000
|
|
rms dE/dt= 7.6504E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02000443309861 0.02000443309861 0.02000443309861
|
|
2 1.37165531813961 1.37165531813961 1.37165531813961
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.0413224E-27 1.3071861E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.1350139E-25 6.7218206E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS381_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 381, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364429804E+00
|
|
hartree : 5.97095313896547E-01
|
|
xc : -3.56480320085875E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847580032E+00
|
|
non_local_psp : 1.93578749156794E+00
|
|
total_energy : -8.74852102520001E+00
|
|
total_energy_eV : -2.38059363823998E+02
|
|
band_energy : 4.07197782006170E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380953E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380953E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380953E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329788E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329788E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329788E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 382 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 382, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 372.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 381.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS372_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS382_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.77E-13 9.94E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.35E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 382, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.7000E-03, 3.7000E-03, 3.7000E-03, Si]
|
|
- [ 2.5370E-01, 2.5370E-01, 2.5370E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75509523
|
|
2 2.00000 1.77260482
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.189E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003700000000 0.003700000000 0.003700000000
|
|
0.253700000000 0.253700000000 0.253700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02000443309861 0.02000443309861 0.02000443309861
|
|
2 1.37165531813961 1.37165531813961 1.37165531813961
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS382_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 391 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 391, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 381.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS381_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 391, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252056 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252057 -9.592E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252057 3.553E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380948E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380948E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380948E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 391, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380948E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380948E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380948E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.8000E-03, 3.8000E-03, 3.8000E-03, Si]
|
|
- [ 2.5380E-01, 2.5380E-01, 2.5380E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.89752820E-26, -1.39152068E-26, 9.69847746E-27, ]
|
|
- [ -1.89752820E-26, 1.39152068E-26, -9.69847746E-27, ]
|
|
force_length_stats: {min: 2.54510269E-26, max: 2.54510269E-26, mean: 2.54510269E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70843783
|
|
2 2.00000 1.77260215
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003800000000 0.003800000000 0.003800000000
|
|
0.253800000000 0.253800000000 0.253800000000
|
|
rms dE/dt= 9.4454E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02054509345262 0.02054509345262 0.02054509345262
|
|
2 1.37219597849363 1.37219597849363 1.37219597849363
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.4694157E-26 1.8975282E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.5560388E-25 9.7574815E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS391_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 391, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364431320E+00
|
|
hartree : 5.97095313897108E-01
|
|
xc : -3.56480320086733E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847586764E+00
|
|
non_local_psp : 1.93578749162245E+00
|
|
total_energy : -8.74852102520567E+00
|
|
total_energy_eV : -2.38059363824152E+02
|
|
band_energy : 4.07197781997667E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380948E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380948E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380948E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329787E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329787E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329787E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 392 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 392, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 382.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 391.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS382_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS392_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.78E-13 4.43E-14 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.34E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 392, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.8000E-03, 3.8000E-03, 3.8000E-03, Si]
|
|
- [ 2.5380E-01, 2.5380E-01, 2.5380E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70843783
|
|
2 2.00000 1.77260215
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.187E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003800000000 0.003800000000 0.003800000000
|
|
0.253800000000 0.253800000000 0.253800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02054509345262 0.02054509345262 0.02054509345262
|
|
2 1.37219597849363 1.37219597849363 1.37219597849363
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS392_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 401 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 401, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 391.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS391_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 401, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252121 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252122 -9.592E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252122 -1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380945E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380945E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380945E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 401, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380945E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380945E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380945E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 3.9000E-03, 3.9000E-03, 3.9000E-03, Si]
|
|
- [ 2.5390E-01, 2.5390E-01, 2.5390E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.43345866E-28, -1.05418233E-26, 1.93969549E-26, ]
|
|
- [ -8.43345866E-28, 1.05418233E-26, -1.93969549E-26, ]
|
|
force_length_stats: {min: 2.20926035E-26, max: 2.20926035E-26, mean: 2.20926035E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70842741
|
|
2 2.00000 1.77259837
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003900000000 0.003900000000 0.003900000000
|
|
0.253900000000 0.253900000000 0.253900000000
|
|
rms dE/dt= 7.5977E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02108575380664 0.02108575380664 0.02108575380664
|
|
2 1.37273663884765 1.37273663884765 1.37273663884765
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.2755171E-26 1.9396955E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.5589719E-25 9.9743144E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS401_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 401, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364432836E+00
|
|
hartree : 5.97095313897681E-01
|
|
xc : -3.56480320087681E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847593494E+00
|
|
non_local_psp : 1.93578749167694E+00
|
|
total_energy : -8.74852102521223E+00
|
|
total_energy_eV : -2.38059363824331E+02
|
|
band_energy : 4.07197781988927E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380945E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380945E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380945E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 402 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 402, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 392.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 401.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS392_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS402_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.81E-13 9.50E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.32E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 402, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 3.9000E-03, 3.9000E-03, 3.9000E-03, Si]
|
|
- [ 2.5390E-01, 2.5390E-01, 2.5390E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70842741
|
|
2 2.00000 1.77259837
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.194E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.003900000000 0.003900000000 0.003900000000
|
|
0.253900000000 0.253900000000 0.253900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02108575380664 0.02108575380664 0.02108575380664
|
|
2 1.37273663884765 1.37273663884765 1.37273663884765
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS402_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 411 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 411, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 401.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS401_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 411, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252187 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252188 -1.030E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252188 1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 411, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380946E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380946E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380946E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.0000E-03, 4.0000E-03, 4.0000E-03, Si]
|
|
- [ 2.5400E-01, 2.5400E-01, 2.5400E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.48174813E-27, -8.22262219E-27, 6.11425753E-27, ]
|
|
- [ -5.48174813E-27, 8.22262219E-27, -6.11425753E-27, ]
|
|
force_length_stats: {min: 1.16208960E-26, max: 1.16208960E-26, mean: 1.16208960E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70841596
|
|
2 2.00000 1.77259349
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004000000000 0.004000000000 0.004000000000
|
|
0.254000000000 0.254000000000 0.254000000000
|
|
rms dE/dt= 6.6546E-26; max dE/dt= 9.0473E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02162641416066 0.02162641416066 0.02162641416066
|
|
2 1.37327729920166 1.37327729920166 1.37327729920166
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.7093274E-27 8.2226222E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.4500746E-25 4.2282420E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS411_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 411, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364434346E+00
|
|
hartree : 5.97095313898247E-01
|
|
xc : -3.56480320088629E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847600207E+00
|
|
non_local_psp : 1.93578749173134E+00
|
|
total_energy : -8.74852102521879E+00
|
|
total_energy_eV : -2.38059363824509E+02
|
|
band_energy : 4.07197781980259E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 412 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 412, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 402.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 411.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS402_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS412_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.81E-13 9.93E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.31E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 412, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.0000E-03, 4.0000E-03, 4.0000E-03, Si]
|
|
- [ 2.5400E-01, 2.5400E-01, 2.5400E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70841596
|
|
2 2.00000 1.77259349
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.190E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004000000000 0.004000000000 0.004000000000
|
|
0.254000000000 0.254000000000 0.254000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02162641416066 0.02162641416066 0.02162641416066
|
|
2 1.37327729920166 1.37327729920166 1.37327729920166
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS412_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 421 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 421, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 411.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS411_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 421, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252251 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252252 -1.101E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252252 -1.066E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380943E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380943E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380943E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 421, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380943E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380943E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380943E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.1000E-03, 4.1000E-03, 4.1000E-03, Si]
|
|
- [ 2.5410E-01, 2.5410E-01, 2.5410E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.95465696E-27, -3.05712876E-27, 1.10689145E-26, ]
|
|
- [ 4.95465696E-27, 3.05712876E-27, -1.10689145E-26, ]
|
|
force_length_stats: {min: 1.25066194E-26, max: 1.25066194E-26, mean: 1.25066194E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70840345
|
|
2 2.00000 1.77258752
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004100000000 0.004100000000 0.004100000000
|
|
0.254100000000 0.254100000000 0.254100000000
|
|
rms dE/dt= 4.7853E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02216707451467 0.02216707451467 0.02216707451467
|
|
2 1.37381795955568 1.37381795955568 1.37381795955568
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.2207001E-27 1.1068914E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.7130330E-25 5.6918642E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS421_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 421, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364435846E+00
|
|
hartree : 5.97095313898786E-01
|
|
xc : -3.56480320089560E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847606889E+00
|
|
non_local_psp : 1.93578749178548E+00
|
|
total_energy : -8.74852102522523E+00
|
|
total_energy_eV : -2.38059363824685E+02
|
|
band_energy : 4.07197781971534E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380943E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380943E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380943E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329785E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329785E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329785E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 422 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 422, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 412.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 421.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS412_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS422_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.82E-13 9.83E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.74E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.30E-13 3.52E-14 3.52E-14 1.57E-13 3.51E-14 3.51E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 422, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.1000E-03, 4.1000E-03, 4.1000E-03, Si]
|
|
- [ 2.5410E-01, 2.5410E-01, 2.5410E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70840345
|
|
2 2.00000 1.77258752
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.188E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004100000000 0.004100000000 0.004100000000
|
|
0.254100000000 0.254100000000 0.254100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02216707451467 0.02216707451467 0.02216707451467
|
|
2 1.37381795955568 1.37381795955568 1.37381795955568
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS422_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 431 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 431, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 421.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS421_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 431, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252321 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252321 -8.704E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252321 1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 431, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380942E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380942E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380942E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.2000E-03, 4.2000E-03, 4.2000E-03, Si]
|
|
- [ 2.5420E-01, 2.5420E-01, 2.5420E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.27091166E-29, -1.15960057E-27, 4.74382050E-28, ]
|
|
- [ 5.27091166E-29, 1.15960057E-27, -4.74382050E-28, ]
|
|
force_length_stats: {min: 1.25398965E-27, max: 1.25398965E-27, mean: 1.25398965E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70838989
|
|
2 2.00000 1.77258045
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004200000000 0.004200000000 0.004200000000
|
|
0.254200000000 0.254200000000 0.254200000000
|
|
rms dE/dt= 6.0689E-27; max dE/dt= 1.2386E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02270773486869 0.02270773486869 0.02270773486869
|
|
2 1.37435861990970 1.37435861990970 1.37435861990970
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.2399126E-28 1.1596006E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.7229125E-26 5.9629054E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS431_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 431, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364437341E+00
|
|
hartree : 5.97095313899354E-01
|
|
xc : -3.56480320090539E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847613544E+00
|
|
non_local_psp : 1.93578749183940E+00
|
|
total_energy : -8.74852102523214E+00
|
|
total_energy_eV : -2.38059363824873E+02
|
|
band_energy : 4.07197781962727E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329785E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329785E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329785E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 432 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 432, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 422.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 431.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS422_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS432_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.83E-13 9.74E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.29E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 432, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.2000E-03, 4.2000E-03, 4.2000E-03, Si]
|
|
- [ 2.5420E-01, 2.5420E-01, 2.5420E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70838989
|
|
2 2.00000 1.77258045
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.186E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004200000000 0.004200000000 0.004200000000
|
|
0.254200000000 0.254200000000 0.254200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02270773486869 0.02270773486869 0.02270773486869
|
|
2 1.37435861990970 1.37435861990970 1.37435861990970
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS432_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 441 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 441, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 431.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS431_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 441, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252387 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252388 -7.816E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252388 -3.908E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.908E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380944E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380944E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380944E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 441, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -3.908E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380944E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380944E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380944E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.3000E-03, 4.3000E-03, 4.3000E-03, Si]
|
|
- [ 2.5430E-01, 2.5430E-01, 2.5430E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.11131110E-27, -1.39152068E-26, 2.19269925E-26, ]
|
|
- [ -4.11131110E-27, 1.39152068E-26, -2.19269925E-26, ]
|
|
force_length_stats: {min: 2.62931333E-26, max: 2.62931333E-26, mean: 2.62931333E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70837528
|
|
2 2.00000 1.77257229
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004300000000 0.004300000000 0.004300000000
|
|
0.254300000000 0.254300000000 0.254300000000
|
|
rms dE/dt= 9.3245E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02324839522271 0.02324839522271 0.02324839522271
|
|
2 1.37489928026371 1.37489928026371 1.37489928026371
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.5180348E-26 2.1926993E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.8060479E-25 1.1275312E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS441_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 441, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364438821E+00
|
|
hartree : 5.97095313899877E-01
|
|
xc : -3.56480320091495E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847620143E+00
|
|
non_local_psp : 1.93578749189293E+00
|
|
total_energy : -8.74852102523883E+00
|
|
total_energy_eV : -2.38059363825055E+02
|
|
band_energy : 4.07197781953966E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380944E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380944E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380944E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 442 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 442, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 432.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 441.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS432_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS442_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.84E-13 9.67E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.28E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 442, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.3000E-03, 4.3000E-03, 4.3000E-03, Si]
|
|
- [ 2.5430E-01, 2.5430E-01, 2.5430E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.70837528
|
|
2 2.00000 1.77257229
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.183E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004300000000 0.004300000000 0.004300000000
|
|
0.254300000000 0.254300000000 0.254300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02324839522271 0.02324839522271 0.02324839522271
|
|
2 1.37489928026371 1.37489928026371 1.37489928026371
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS442_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 451 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 451, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 441.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS441_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 451, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252456 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252457 -6.395E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252458 -5.684E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.684E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 451, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -5.684E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380946E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380946E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380946E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.4000E-03, 4.4000E-03, 4.4000E-03, Si]
|
|
- [ 2.5440E-01, 2.5440E-01, 2.5440E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.10836467E-27, -2.53003760E-27, 2.95171053E-27, ]
|
|
- [ -2.10836467E-27, 2.53003760E-27, -2.95171053E-27, ]
|
|
force_length_stats: {min: 4.42254303E-27, max: 4.42254303E-27, mean: 4.42254303E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72684975
|
|
2 2.00000 1.75163342
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004400000000 0.004400000000 0.004400000000
|
|
0.254400000000 0.254400000000 0.254400000000
|
|
rms dE/dt= 5.8493E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02378905557672 0.02378905557672 0.02378905557672
|
|
2 1.37543994061773 1.37543994061773 1.37543994061773
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.5533564E-27 2.9517105E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3129885E-25 1.5178305E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS451_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 451, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364440288E+00
|
|
hartree : 5.97095313900384E-01
|
|
xc : -3.56480320092466E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847626694E+00
|
|
non_local_psp : 1.93578749194606E+00
|
|
total_energy : -8.74852102524575E+00
|
|
total_energy_eV : -2.38059363825243E+02
|
|
band_energy : 4.07197781945155E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380946E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380946E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380946E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329786E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329786E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329786E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 452 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 452, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 442.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 451.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS442_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS452_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.84E-13 9.61E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.27E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 452, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.4000E-03, 4.4000E-03, 4.4000E-03, Si]
|
|
- [ 2.5440E-01, 2.5440E-01, 2.5440E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72684975
|
|
2 2.00000 1.75163342
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.180E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004400000000 0.004400000000 0.004400000000
|
|
0.254400000000 0.254400000000 0.254400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02378905557672 0.02378905557672 0.02378905557672
|
|
2 1.37543994061773 1.37543994061773 1.37543994061773
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS452_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 461 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 461, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 451.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS451_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 461, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252526 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252527 -9.237E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252527 -1.776E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 461, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380942E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380942E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380942E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.5000E-03, 4.5000E-03, 4.5000E-03, Si]
|
|
- [ 2.5450E-01, 2.5450E-01, 2.5450E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 0.00000000E+00, -1.26501880E-27, 2.53003760E-27, ]
|
|
- [ -2.86985925E-42, 1.26501880E-27, -2.53003760E-27, ]
|
|
force_length_stats: {min: 2.82866803E-27, max: 2.82866803E-27, mean: 2.82866803E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72684381
|
|
2 2.00000 1.75163078
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004500000000 0.004500000000 0.004500000000
|
|
0.254500000000 0.254500000000 0.254500000000
|
|
rms dE/dt= 7.0133E-26; max dE/dt= 8.1856E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02432971593074 0.02432971593074 0.02432971593074
|
|
2 1.37598060097175 1.37598060097175 1.37598060097175
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.6331322E-27 2.5300376E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.3979030E-26 1.3009975E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS461_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 461, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364441740E+00
|
|
hartree : 5.97095313900869E-01
|
|
xc : -3.56480320093439E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847633184E+00
|
|
non_local_psp : 1.93578749199875E+00
|
|
total_energy : -8.74852102525268E+00
|
|
total_energy_eV : -2.38059363825431E+02
|
|
band_energy : 4.07197781936357E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380942E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380942E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380942E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329785E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329785E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329785E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 462 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 462, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 452.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 461.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS452_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS462_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.84E-13 9.57E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.26E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 462, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.5000E-03, 4.5000E-03, 4.5000E-03, Si]
|
|
- [ 2.5450E-01, 2.5450E-01, 2.5450E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72684381
|
|
2 2.00000 1.75163078
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.177E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004500000000 0.004500000000 0.004500000000
|
|
0.254500000000 0.254500000000 0.254500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02432971593074 0.02432971593074 0.02432971593074
|
|
2 1.37598060097175 1.37598060097175 1.37598060097175
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS462_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 471 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 471, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 461.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS461_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 471, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252595 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252596 -9.237E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252596 1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380939E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380939E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380939E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 471, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380939E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380939E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380939E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.6000E-03, 4.6000E-03, 4.6000E-03, Si]
|
|
- [ 2.5460E-01, 2.5460E-01, 2.5460E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.42753807E-44, -5.90342106E-27, -3.37338346E-27, ]
|
|
- [ -4.42753807E-44, 5.90342106E-27, 3.37338346E-27, ]
|
|
force_length_stats: {min: 6.79927174E-27, max: 6.79927174E-27, mean: 6.79927174E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72683683
|
|
2 2.00000 1.75162705
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004600000000 0.004600000000 0.004600000000
|
|
0.254600000000 0.254600000000 0.254600000000
|
|
rms dE/dt= 4.3653E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02487037628475 0.02487037628475 0.02487037628475
|
|
2 1.37652126132576 1.37652126132576 1.37652126132576
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.9255614E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.0186046E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS471_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 471, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364443176E+00
|
|
hartree : 5.97095313901343E-01
|
|
xc : -3.56480320094406E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847639600E+00
|
|
non_local_psp : 1.93578749205085E+00
|
|
total_energy : -8.74852102525958E+00
|
|
total_energy_eV : -2.38059363825619E+02
|
|
band_energy : 4.07197781927563E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380939E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380939E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380939E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329784E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329784E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329784E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 472 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 472, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 462.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 471.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS462_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS472_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.53E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.25E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 472, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.6000E-03, 4.6000E-03, 4.6000E-03, Si]
|
|
- [ 2.5460E-01, 2.5460E-01, 2.5460E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72683683
|
|
2 2.00000 1.75162705
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.174E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004600000000 0.004600000000 0.004600000000
|
|
0.254600000000 0.254600000000 0.254600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02487037628475 0.02487037628475 0.02487037628475
|
|
2 1.37652126132576 1.37652126132576 1.37652126132576
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS472_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 481 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 481, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 471.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS471_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 481, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252668 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252668 -8.171E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252668 1.776E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380934E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380934E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380934E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 481, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380934E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380934E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380934E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.7000E-03, 4.7000E-03, 4.7000E-03, Si]
|
|
- [ 2.5470E-01, 2.5470E-01, 2.5470E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.05418233E-26, 3.79505640E-27, 4.21672933E-28, ]
|
|
- [ 1.05418233E-26, -3.79505640E-27, -4.21672933E-28, ]
|
|
force_length_stats: {min: 1.12120605E-26, max: 1.12120605E-26, mean: 1.12120605E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72682881
|
|
2 2.00000 1.75162223
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004700000000 0.004700000000 0.004700000000
|
|
0.254700000000 0.254700000000 0.254700000000
|
|
rms dE/dt= 5.8967E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02541103663877 0.02541103663877 0.02541103663877
|
|
2 1.37706192167978 1.37706192167978 1.37706192167978
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.4732861E-27 1.0541823E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.3286973E-25 5.4208231E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS481_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 481, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364444597E+00
|
|
hartree : 5.97095313901819E-01
|
|
xc : -3.56480320095404E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847645951E+00
|
|
non_local_psp : 1.93578749210240E+00
|
|
total_energy : -8.74852102526683E+00
|
|
total_energy_eV : -2.38059363825816E+02
|
|
band_energy : 4.07197781918782E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380934E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380934E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380934E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329783E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329783E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329783E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 482 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 482, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 472.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 481.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS472_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS482_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.50E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.25E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 482, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.7000E-03, 4.7000E-03, 4.7000E-03, Si]
|
|
- [ 2.5470E-01, 2.5470E-01, 2.5470E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72682881
|
|
2 2.00000 1.75162223
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.172E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004700000000 0.004700000000 0.004700000000
|
|
0.254700000000 0.254700000000 0.254700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02541103663877 0.02541103663877 0.02541103663877
|
|
2 1.37706192167978 1.37706192167978 1.37706192167978
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS482_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 491 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 491, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 481.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS481_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 491, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252742 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252742 -6.395E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252743 -1.954E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.954E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380926E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380926E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380926E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 491, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.954E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380926E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380926E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380926E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.8000E-03, 4.8000E-03, 4.8000E-03, Si]
|
|
- [ 2.5480E-01, 2.5480E-01, 2.5480E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.03604512E-26, -1.26501880E-26, -7.59011280E-27, ]
|
|
- [ -3.03604512E-26, 1.26501880E-26, 7.59011280E-27, ]
|
|
force_length_stats: {min: 3.37549117E-26, max: 3.37549117E-26, mean: 3.37549117E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72681973
|
|
2 2.00000 1.75161631
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004800000000 0.004800000000 0.004800000000
|
|
0.254800000000 0.254800000000 0.254800000000
|
|
rms dE/dt= 1.2829E-25; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02595169699279 0.02595169699279 0.02595169699279
|
|
2 1.37760258203379 1.37760258203379 1.37760258203379
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.9488407E-26 3.0360451E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.0021341E-24 1.5611970E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS491_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 491, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364445998E+00
|
|
hartree : 5.97095313902296E-01
|
|
xc : -3.56480320096416E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847652221E+00
|
|
non_local_psp : 1.93578749215329E+00
|
|
total_energy : -8.74852102527427E+00
|
|
total_energy_eV : -2.38059363826019E+02
|
|
band_energy : 4.07197781910000E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380926E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380926E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380926E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329781E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329781E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329781E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 492 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 492, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 482.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 491.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS482_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS492_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.48E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.24E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 492, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.8000E-03, 4.8000E-03, 4.8000E-03, Si]
|
|
- [ 2.5480E-01, 2.5480E-01, 2.5480E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72681973
|
|
2 2.00000 1.75161631
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.169E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004800000000 0.004800000000 0.004800000000
|
|
0.254800000000 0.254800000000 0.254800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02595169699279 0.02595169699279 0.02595169699279
|
|
2 1.37760258203379 1.37760258203379 1.37760258203379
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS492_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 501 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 501, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 491.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS491_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 501, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252824 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252825 -5.507E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252825 -2.487E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380922E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380922E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380922E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 501, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380922E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380922E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380922E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 4.9000E-03, 4.9000E-03, 4.9000E-03, Si]
|
|
- [ 2.5490E-01, 2.5490E-01, 2.5490E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.69847746E-27, -1.89752820E-26, 1.98186279E-26, ]
|
|
- [ -9.69847746E-27, 1.89752820E-26, -1.98186279E-26, ]
|
|
force_length_stats: {min: 2.91015429E-26, max: 2.91015429E-26, mean: 2.91015429E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72680962
|
|
2 2.00000 1.75160931
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004900000000 0.004900000000 0.004900000000
|
|
0.254900000000 0.254900000000 0.254900000000
|
|
rms dE/dt= 9.7674E-26; max dE/dt= 2.0680E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02649235734680 0.02649235734680 0.02649235734680
|
|
2 1.37814324238781 1.37814324238781 1.37814324238781
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.6801784E-26 1.9818628E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.6398238E-25 1.0191147E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS501_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 501, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364447381E+00
|
|
hartree : 5.97095313902766E-01
|
|
xc : -3.56480320097509E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847658412E+00
|
|
non_local_psp : 1.93578749220359E+00
|
|
total_energy : -8.74852102528252E+00
|
|
total_energy_eV : -2.38059363826243E+02
|
|
band_energy : 4.07197781901188E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380922E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380922E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380922E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329779E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329779E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329779E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 502 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 502, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 492.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 501.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS492_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS502_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.45E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.23E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 502, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 4.9000E-03, 4.9000E-03, 4.9000E-03, Si]
|
|
- [ 2.5490E-01, 2.5490E-01, 2.5490E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72680962
|
|
2 2.00000 1.75160931
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.166E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.004900000000 0.004900000000 0.004900000000
|
|
0.254900000000 0.254900000000 0.254900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02649235734680 0.02649235734680 0.02649235734680
|
|
2 1.37814324238781 1.37814324238781 1.37814324238781
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS502_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 511 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 511, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 501.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS501_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 511, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252895 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252896 -1.208E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252896 -1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380918E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380918E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380918E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 511, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380918E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380918E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380918E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.0000E-03, 5.0000E-03, 5.0000E-03, Si]
|
|
- [ 2.5500E-01, 2.5500E-01, 2.5500E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.01178573E-27, -9.69847746E-27, 7.16843986E-27, ]
|
|
- [ -8.01178573E-27, 9.69847746E-27, -7.16843986E-27, ]
|
|
force_length_stats: {min: 1.44788019E-26, max: 1.44788019E-26, mean: 1.44788019E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72679845
|
|
2 2.00000 1.75160121
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005000000000 0.005000000000 0.005000000000
|
|
0.255000000000 0.255000000000 0.255000000000
|
|
rms dE/dt= 9.6527E-26; max dE/dt= 2.5849E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02703301770082 0.02703301770082 0.02703301770082
|
|
2 1.37868390274183 1.37868390274183 1.37868390274183
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.3593402E-27 9.6984775E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.2985452E-25 4.9871572E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS511_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 511, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364448737E+00
|
|
hartree : 5.97095313903196E-01
|
|
xc : -3.56480320098480E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847664492E+00
|
|
non_local_psp : 1.93578749225299E+00
|
|
total_energy : -8.74852102528963E+00
|
|
total_energy_eV : -2.38059363826437E+02
|
|
band_energy : 4.07197781892624E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380918E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380918E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380918E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329778E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329778E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329778E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 512 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 512, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 502.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 511.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS502_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS512_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.43E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.23E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 512, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.0000E-03, 5.0000E-03, 5.0000E-03, Si]
|
|
- [ 2.5500E-01, 2.5500E-01, 2.5500E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.72679845
|
|
2 2.00000 1.75160121
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.164E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005000000000 0.005000000000 0.005000000000
|
|
0.255000000000 0.255000000000 0.255000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02703301770082 0.02703301770082 0.02703301770082
|
|
2 1.37868390274183 1.37868390274183 1.37868390274183
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS512_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 521 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 521, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 511.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS511_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 521, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210252971 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210252971 -8.349E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210252971 1.776E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380915E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380915E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380915E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 521, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380915E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380915E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380915E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.1000E-03, 5.1000E-03, 5.1000E-03, Si]
|
|
- [ 2.5510E-01, 2.5510E-01, 2.5510E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.90342106E-27, 1.68669173E-27, 6.74676693E-27, ]
|
|
- [ 5.90342106E-27, -1.68669173E-27, -6.74676693E-27, ]
|
|
force_length_stats: {min: 9.12218029E-27, max: 9.12218029E-27, mean: 9.12218029E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466281
|
|
2 2.00000 1.75159202
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005100000000 0.005100000000 0.005100000000
|
|
0.255100000000 0.255100000000 0.255100000000
|
|
rms dE/dt= 5.9489E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02757367805484 0.02757367805484 0.02757367805484
|
|
2 1.37922456309584 1.37922456309584 1.37922456309584
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.2666932E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.7082423E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS521_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 521, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364450074E+00
|
|
hartree : 5.97095313903633E-01
|
|
xc : -3.56480320099488E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847670481E+00
|
|
non_local_psp : 1.93578749230167E+00
|
|
total_energy : -8.74852102529712E+00
|
|
total_energy_eV : -2.38059363826641E+02
|
|
band_energy : 4.07197781884073E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380915E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380915E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380915E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329777E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329777E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329777E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 522 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 522, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 512.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 521.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS512_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS522_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.85E-13 9.42E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.22E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 522, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.1000E-03, 5.1000E-03, 5.1000E-03, Si]
|
|
- [ 2.5510E-01, 2.5510E-01, 2.5510E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466281
|
|
2 2.00000 1.75159202
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.161E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005100000000 0.005100000000 0.005100000000
|
|
0.255100000000 0.255100000000 0.255100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02757367805484 0.02757367805484 0.02757367805484
|
|
2 1.37922456309584 1.37922456309584 1.37922456309584
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS522_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 531 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 531, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 521.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS521_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 531, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253043 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253044 -9.415E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253044 2.309E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380912E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380912E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380912E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 531, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380912E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380912E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380912E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.2000E-03, 5.2000E-03, 5.2000E-03, Si]
|
|
- [ 2.5520E-01, 2.5520E-01, 2.5520E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -7.59011280E-27, -7.59011280E-27, 4.21672933E-27, ]
|
|
- [ 7.59011280E-27, 7.59011280E-27, -4.21672933E-27, ]
|
|
force_length_stats: {min: 1.15325813E-26, max: 1.15325813E-26, mean: 1.15325813E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466675
|
|
2 2.00000 1.77784961
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005200000000 0.005200000000 0.005200000000
|
|
0.255200000000 0.255200000000 0.255200000000
|
|
rms dE/dt= 4.9247E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02811433840885 0.02811433840885 0.02811433840885
|
|
2 1.37976522344986 1.37976522344986 1.37976522344986
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.6583389E-27 7.5901128E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.4238552E-25 3.9029926E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS531_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 531, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364451385E+00
|
|
hartree : 5.97095313904064E-01
|
|
xc : -3.56480320100463E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847676355E+00
|
|
non_local_psp : 1.93578749234938E+00
|
|
total_energy : -8.74852102530436E+00
|
|
total_energy_eV : -2.38059363826838E+02
|
|
band_energy : 4.07197781875675E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380912E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380912E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380912E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329776E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329776E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329776E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 532 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 532, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 522.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 531.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS522_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS532_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.40E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.22E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 532, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.2000E-03, 5.2000E-03, 5.2000E-03, Si]
|
|
- [ 2.5520E-01, 2.5520E-01, 2.5520E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466675
|
|
2 2.00000 1.77784961
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.159E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005200000000 0.005200000000 0.005200000000
|
|
0.255200000000 0.255200000000 0.255200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02811433840885 0.02811433840885 0.02811433840885
|
|
2 1.37976522344986 1.37976522344986 1.37976522344986
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS532_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 541 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 541, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 531.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS531_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 541, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253116 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253117 -9.770E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253117 -1.776E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380908E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380908E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380908E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 541, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380908E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380908E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380908E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.3000E-03, 5.3000E-03, 5.3000E-03, Si]
|
|
- [ 2.5530E-01, 2.5530E-01, 2.5530E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.44570301E-26, -1.26501880E-26, -9.27680453E-27, ]
|
|
- [ -2.44570301E-26, 1.26501880E-26, 9.27680453E-27, ]
|
|
force_length_stats: {min: 2.90556824E-26, max: 2.90556824E-26, mean: 2.90556824E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466965
|
|
2 2.00000 1.77786602
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005300000000 0.005300000000 0.005300000000
|
|
0.255300000000 0.255300000000 0.255300000000
|
|
rms dE/dt= 8.9821E-26; max dE/dt= 1.5510E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02865499876287 0.02865499876287 0.02865499876287
|
|
2 1.38030588380388 1.38030588380388 1.38030588380388
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.6775306E-26 2.4457030E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.6262085E-25 1.2576309E-24 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS541_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 541, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364452670E+00
|
|
hartree : 5.97095313904479E-01
|
|
xc : -3.56480320101442E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847682117E+00
|
|
non_local_psp : 1.93578749239619E+00
|
|
total_energy : -8.74852102531169E+00
|
|
total_energy_eV : -2.38059363827037E+02
|
|
band_energy : 4.07197781867341E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380908E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380908E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380908E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329775E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329775E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329775E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 542 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 542, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 532.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 541.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS532_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS542_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.39E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.21E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 542, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.3000E-03, 5.3000E-03, 5.3000E-03, Si]
|
|
- [ 2.5530E-01, 2.5530E-01, 2.5530E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466965
|
|
2 2.00000 1.77786602
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.157E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005300000000 0.005300000000 0.005300000000
|
|
0.255300000000 0.255300000000 0.255300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02865499876287 0.02865499876287 0.02865499876287
|
|
2 1.38030588380388 1.38030588380388 1.38030588380388
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS542_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 551 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 551, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 541.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS541_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 551, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253191 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253192 -9.059E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253191 2.487E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380899E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380899E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380899E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 551, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380899E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380899E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380899E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.4000E-03, 5.4000E-03, 5.4000E-03, Si]
|
|
- [ 2.5540E-01, 2.5540E-01, 2.5540E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, -8.43345866E-28, -8.43345866E-28, ]
|
|
- [ 8.43345866E-28, 8.43345866E-28, 8.43345866E-28, ]
|
|
force_length_stats: {min: 1.46071789E-27, max: 1.46071789E-27, mean: 1.46071789E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467151
|
|
2 2.00000 1.77788131
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005400000000 0.005400000000 0.005400000000
|
|
0.255400000000 0.255400000000 0.255400000000
|
|
rms dE/dt= 1.2186E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02919565911689 0.02919565911689 0.02919565911689
|
|
2 1.38084654415789 1.38084654415789 1.38084654415789
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.4334587E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.3366584E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS551_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 551, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364453927E+00
|
|
hartree : 5.97095313904884E-01
|
|
xc : -3.56480320102428E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847687754E+00
|
|
non_local_psp : 1.93578749244201E+00
|
|
total_energy : -8.74852102531913E+00
|
|
total_energy_eV : -2.38059363827240E+02
|
|
band_energy : 4.07197781859102E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380899E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380899E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380899E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329773E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329773E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329773E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 552 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 552, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 542.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 551.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS542_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS552_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.38E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.21E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 552, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.4000E-03, 5.4000E-03, 5.4000E-03, Si]
|
|
- [ 2.5540E-01, 2.5540E-01, 2.5540E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467151
|
|
2 2.00000 1.77788131
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.155E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005400000000 0.005400000000 0.005400000000
|
|
0.255400000000 0.255400000000 0.255400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02919565911689 0.02919565911689 0.02919565911689
|
|
2 1.38084654415789 1.38084654415789 1.38084654415789
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS552_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 561 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 561, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 551.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS551_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 561, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253266 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253267 -6.928E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253267 -1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 561, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.5000E-03, 5.5000E-03, 5.5000E-03, Si]
|
|
- [ 2.5550E-01, 2.5550E-01, 2.5550E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.26501880E-26, 2.53003760E-27, -8.43345866E-28, ]
|
|
- [ -1.26501880E-26, -2.53003760E-27, 8.43345866E-28, ]
|
|
force_length_stats: {min: 1.29282473E-26, max: 1.29282473E-26, mean: 1.29282473E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467231
|
|
2 2.00000 1.77789547
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005500000000 0.005500000000 0.005500000000
|
|
0.255500000000 0.255500000000 0.255500000000
|
|
rms dE/dt= 5.7587E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02973631947090 0.02973631947090 0.02973631947090
|
|
2 1.38138720451191 1.38138720451191 1.38138720451191
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.4641271E-27 1.2650188E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.8382081E-25 6.5049877E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS561_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 561, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364455157E+00
|
|
hartree : 5.97095313905289E-01
|
|
xc : -3.56480320103423E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847693276E+00
|
|
non_local_psp : 1.93578749248690E+00
|
|
total_energy : -8.74852102532671E+00
|
|
total_energy_eV : -2.38059363827446E+02
|
|
band_energy : 4.07197781851017E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 562 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 562, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 552.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 561.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS552_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS562_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.37E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.20E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 562, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.5000E-03, 5.5000E-03, 5.5000E-03, Si]
|
|
- [ 2.5550E-01, 2.5550E-01, 2.5550E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467231
|
|
2 2.00000 1.77789547
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.153E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005500000000 0.005500000000 0.005500000000
|
|
0.255500000000 0.255500000000 0.255500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.02973631947090 0.02973631947090 0.02973631947090
|
|
2 1.38138720451191 1.38138720451191 1.38138720451191
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS562_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 571 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 571, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 561.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS561_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 571, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253342 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253342 -7.283E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253343 -1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 571, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.6000E-03, 5.6000E-03, 5.6000E-03, Si]
|
|
- [ 2.5560E-01, 2.5560E-01, 2.5560E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 0.00000000E+00, 3.37338346E-27, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -3.37338346E-27, 0.00000000E+00, ]
|
|
force_length_stats: {min: 3.37338346E-27, max: 3.37338346E-27, mean: 3.37338346E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467207
|
|
2 2.00000 1.77790851
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005600000000 0.005600000000 0.005600000000
|
|
0.255600000000 0.255600000000 0.255600000000
|
|
rms dE/dt= 4.4495E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03027697982492 0.03027697982492 0.03027697982492
|
|
2 1.38192786486593 1.38192786486593 1.38192786486593
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.9476239E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.0015084E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS571_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 571, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364456356E+00
|
|
hartree : 5.97095313905684E-01
|
|
xc : -3.56480320104411E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847698656E+00
|
|
non_local_psp : 1.93578749253063E+00
|
|
total_energy : -8.74852102533426E+00
|
|
total_energy_eV : -2.38059363827651E+02
|
|
band_energy : 4.07197781843021E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 572 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 572, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 562.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 571.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS562_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS572_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.36E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.20E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 572, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.6000E-03, 5.6000E-03, 5.6000E-03, Si]
|
|
- [ 2.5560E-01, 2.5560E-01, 2.5560E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467207
|
|
2 2.00000 1.77790851
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.151E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005600000000 0.005600000000 0.005600000000
|
|
0.255600000000 0.255600000000 0.255600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03027697982492 0.03027697982492 0.03027697982492
|
|
2 1.38192786486593 1.38192786486593 1.38192786486593
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS572_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 581 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 581, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 571.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS571_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 581, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253411 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253412 -8.704E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253412 -2.487E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 581, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380887E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380887E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380887E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.7000E-03, 5.7000E-03, 5.7000E-03, Si]
|
|
- [ 2.5570E-01, 2.5570E-01, 2.5570E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.68669173E-27, -8.43345866E-27, 0.00000000E+00, ]
|
|
- [ -1.68669173E-27, 8.43345866E-27, 0.00000000E+00, ]
|
|
force_length_stats: {min: 8.60047406E-27, max: 8.60047406E-27, mean: 8.60047406E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467078
|
|
2 2.00000 1.77792043
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005700000000 0.005700000000 0.005700000000
|
|
0.255700000000 0.255700000000 0.255700000000
|
|
rms dE/dt= 5.7155E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03081764017893 0.03081764017893 0.03081764017893
|
|
2 1.38246852521994 1.38246852521994 1.38246852521994
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.9654860E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.5533554E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS581_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 581, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364457524E+00
|
|
hartree : 5.97095313906067E-01
|
|
xc : -3.56480320105329E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847703895E+00
|
|
non_local_psp : 1.93578749257321E+00
|
|
total_energy : -8.74852102534120E+00
|
|
total_energy_eV : -2.38059363827840E+02
|
|
band_energy : 4.07197781835293E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 582 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 582, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 572.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 581.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS572_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS582_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.35E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.20E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.50E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 582, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.7000E-03, 5.7000E-03, 5.7000E-03, Si]
|
|
- [ 2.5570E-01, 2.5570E-01, 2.5570E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71467078
|
|
2 2.00000 1.77792043
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.150E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005700000000 0.005700000000 0.005700000000
|
|
0.255700000000 0.255700000000 0.255700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03081764017893 0.03081764017893 0.03081764017893
|
|
2 1.38246852521994 1.38246852521994 1.38246852521994
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS582_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 591 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 591, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 581.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS581_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 591, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253485 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253486 -7.105E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253486 1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 591, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.8000E-03, 5.8000E-03, 5.8000E-03, Si]
|
|
- [ 2.5580E-01, 2.5580E-01, 2.5580E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.06007520E-27, -1.68669173E-27, -8.43345866E-27, ]
|
|
- [ -5.06007520E-27, 1.68669173E-27, 8.43345866E-27, ]
|
|
force_length_stats: {min: 9.97860286E-27, max: 9.97860286E-27, mean: 9.97860286E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466843
|
|
2 2.00000 1.77793122
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005800000000 0.005800000000 0.005800000000
|
|
0.255800000000 0.255800000000 0.255800000000
|
|
rms dE/dt= 5.4495E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03135830053295 0.03135830053295 0.03135830053295
|
|
2 1.38300918557396 1.38300918557396 1.38300918557396
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.7611490E-27 8.4334587E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.9625017E-25 4.3366584E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS591_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 591, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364458662E+00
|
|
hartree : 5.97095313906460E-01
|
|
xc : -3.56480320106286E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847708995E+00
|
|
non_local_psp : 1.93578749261463E+00
|
|
total_energy : -8.74852102534858E+00
|
|
total_energy_eV : -2.38059363828041E+02
|
|
band_energy : 4.07197781827627E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 592 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 592, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 582.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 591.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS582_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS592_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.34E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.50E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 592, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.8000E-03, 5.8000E-03, 5.8000E-03, Si]
|
|
- [ 2.5580E-01, 2.5580E-01, 2.5580E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466843
|
|
2 2.00000 1.77793122
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.148E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005800000000 0.005800000000 0.005800000000
|
|
0.255800000000 0.255800000000 0.255800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03135830053295 0.03135830053295 0.03135830053295
|
|
2 1.38300918557396 1.38300918557396 1.38300918557396
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS592_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 601 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 601, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 591.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS591_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 601, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253553 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253554 -9.948E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253554 1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 601, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380883E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380883E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380883E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 5.9000E-03, 5.9000E-03, 5.9000E-03, Si]
|
|
- [ 2.5590E-01, 2.5590E-01, 2.5590E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.06007520E-27, -1.68669173E-27, -2.59472691E-44, ]
|
|
- [ -5.06007520E-27, 1.68669173E-27, 2.59472691E-44, ]
|
|
force_length_stats: {min: 5.33378758E-27, max: 5.33378758E-27, mean: 5.33378758E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466503
|
|
2 2.00000 1.77794089
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005900000000 0.005900000000 0.005900000000
|
|
0.255900000000 0.255900000000 0.255900000000
|
|
rms dE/dt= 2.6324E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03189896088697 0.03189896088697 0.03189896088697
|
|
2 1.38354984592797 1.38354984592797 1.38354984592797
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.0794637E-27 5.0600752E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.5835238E-25 2.6019951E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS601_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 601, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364459767E+00
|
|
hartree : 5.97095313906862E-01
|
|
xc : -3.56480320107183E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847713952E+00
|
|
non_local_psp : 1.93578749265488E+00
|
|
total_energy : -8.74852102535541E+00
|
|
total_energy_eV : -2.38059363828227E+02
|
|
band_energy : 4.07197781820275E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 602 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 602, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 592.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 601.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS592_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS602_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.33E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 602, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 5.9000E-03, 5.9000E-03, 5.9000E-03, Si]
|
|
- [ 2.5590E-01, 2.5590E-01, 2.5590E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466503
|
|
2 2.00000 1.77794089
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.147E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.005900000000 0.005900000000 0.005900000000
|
|
0.255900000000 0.255900000000 0.255900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03189896088697 0.03189896088697 0.03189896088697
|
|
2 1.38354984592797 1.38354984592797 1.38354984592797
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS602_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 611 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 611, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 601.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS601_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 611, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253625 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253626 -8.704E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253626 -2.842E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.842E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380879E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380879E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380879E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 611, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.842E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380879E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380879E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380879E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.0000E-03, 6.0000E-03, 6.0000E-03, Si]
|
|
- [ 2.5600E-01, 2.5600E-01, 2.5600E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.21672933E-27, -5.90342106E-27, 5.90342106E-27, ]
|
|
- [ -4.21672933E-27, 5.90342106E-27, -5.90342106E-27, ]
|
|
force_length_stats: {min: 9.35315812E-27, max: 9.35315812E-27, mean: 9.35315812E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466058
|
|
2 2.00000 1.77794944
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006000000000 0.006000000000 0.006000000000
|
|
0.256000000000 0.256000000000 0.256000000000
|
|
rms dE/dt= 3.2240E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03243962124098 0.03243962124098 0.03243962124098
|
|
2 1.38409050628199 1.38409050628199 1.38409050628199
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 5.4000484E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.7768163E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS611_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 611, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364460843E+00
|
|
hartree : 5.97095313907287E-01
|
|
xc : -3.56480320108113E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847718766E+00
|
|
non_local_psp : 1.93578749269394E+00
|
|
total_energy : -8.74852102536261E+00
|
|
total_energy_eV : -2.38059363828423E+02
|
|
band_energy : 4.07197781813113E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380879E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380879E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380879E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329767E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329767E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329767E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 612 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 612, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 602.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 611.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS602_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS612_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.33E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 612, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.0000E-03, 6.0000E-03, 6.0000E-03, Si]
|
|
- [ 2.5600E-01, 2.5600E-01, 2.5600E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.71466058
|
|
2 2.00000 1.77794944
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.145E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006000000000 0.006000000000 0.006000000000
|
|
0.256000000000 0.256000000000 0.256000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03243962124098 0.03243962124098 0.03243962124098
|
|
2 1.38409050628199 1.38409050628199 1.38409050628199
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS612_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 621 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 621, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 611.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS611_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 621, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253685 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253686 -1.208E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253686 3.730E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.730E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 621, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.730E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380878E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380878E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380878E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.1000E-03, 6.1000E-03, 6.1000E-03, Si]
|
|
- [ 2.5610E-01, 2.5610E-01, 2.5610E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.68669173E-27, 1.68669173E-27, -5.06007520E-27, ]
|
|
- [ -1.68669173E-27, -1.68669173E-27, 5.06007520E-27, ]
|
|
force_length_stats: {min: 5.59412361E-27, max: 5.59412361E-27, mean: 5.59412361E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75009351
|
|
2 2.00000 1.74145848
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006100000000 0.006100000000 0.006100000000
|
|
0.256100000000 0.256100000000 0.256100000000
|
|
rms dE/dt= 2.4371E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03298028159500 0.03298028159500 0.03298028159500
|
|
2 1.38463116663601 1.38463116663601 1.38463116663601
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.2297688E-27 5.0600752E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.6608137E-25 2.6019951E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS621_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 621, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364461882E+00
|
|
hartree : 5.97095313907708E-01
|
|
xc : -3.56480320108914E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847723411E+00
|
|
non_local_psp : 1.93578749273162E+00
|
|
total_energy : -8.74852102536859E+00
|
|
total_energy_eV : -2.38059363828585E+02
|
|
band_energy : 4.07197781806326E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 622 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 622, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 612.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 621.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS612_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS622_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.32E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.88E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.19E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 622, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.1000E-03, 6.1000E-03, 6.1000E-03, Si]
|
|
- [ 2.5610E-01, 2.5610E-01, 2.5610E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75009351
|
|
2 2.00000 1.74145848
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.144E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006100000000 0.006100000000 0.006100000000
|
|
0.256100000000 0.256100000000 0.256100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03298028159500 0.03298028159500 0.03298028159500
|
|
2 1.38463116663601 1.38463116663601 1.38463116663601
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS622_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 631 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 631, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 621.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS621_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 631, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253753 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253754 -1.101E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253754 2.309E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 631, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380878E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380878E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380878E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.2000E-03, 6.2000E-03, 6.2000E-03, Si]
|
|
- [ 2.5620E-01, 2.5620E-01, 2.5620E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.27680453E-27, 2.53003760E-27, -1.60235715E-26, ]
|
|
- [ -9.27680453E-27, -2.53003760E-27, 1.60235715E-26, ]
|
|
force_length_stats: {min: 1.86872961E-26, max: 1.86872961E-26, mean: 1.86872961E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75008050
|
|
2 2.00000 1.74148980
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006200000000 0.006200000000 0.006200000000
|
|
0.256200000000 0.256200000000 0.256200000000
|
|
rms dE/dt= 7.4786E-26; max dE/dt= 1.3786E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03352094194902 0.03352094194902 0.03352094194902
|
|
2 1.38517182699002 1.38517182699002 1.38517182699002
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.0789115E-26 1.6023571E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.5479857E-25 8.2396510E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS631_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 631, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364462892E+00
|
|
hartree : 5.97095313908179E-01
|
|
xc : -3.56480320109793E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847727920E+00
|
|
non_local_psp : 1.93578749276810E+00
|
|
total_energy : -8.74852102537540E+00
|
|
total_energy_eV : -2.38059363828771E+02
|
|
band_energy : 4.07197781799692E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380878E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380878E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380878E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 632 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 632, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 622.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 631.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS622_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS632_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.32E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 632, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.2000E-03, 6.2000E-03, 6.2000E-03, Si]
|
|
- [ 2.5620E-01, 2.5620E-01, 2.5620E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75008050
|
|
2 2.00000 1.74148980
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.143E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006200000000 0.006200000000 0.006200000000
|
|
0.256200000000 0.256200000000 0.256200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03352094194902 0.03352094194902 0.03352094194902
|
|
2 1.38517182699002 1.38517182699002 1.38517182699002
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS632_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 641 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 641, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 631.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS631_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 641, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253817 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253818 -9.948E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253818 -1.066E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 641, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380882E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380882E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380882E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.3000E-03, 6.3000E-03, 6.3000E-03, Si]
|
|
- [ 2.5630E-01, 2.5630E-01, 2.5630E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.21672933E-27, 8.43345866E-28, -9.27680453E-27, ]
|
|
- [ -4.21672933E-27, -8.43345866E-28, 9.27680453E-27, ]
|
|
force_length_stats: {min: 1.02250252E-26, max: 1.02250252E-26, mean: 1.02250252E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75006638
|
|
2 2.00000 1.74151997
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006300000000 0.006300000000 0.006300000000
|
|
0.256300000000 0.256300000000 0.256300000000
|
|
rms dE/dt= 6.5621E-26; max dE/dt= 1.2063E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03406160230303 0.03406160230303 0.03406160230303
|
|
2 1.38571248734404 1.38571248734404 1.38571248734404
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.9034211E-27 9.2768045E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.0356609E-25 4.7703243E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS641_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 641, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364463866E+00
|
|
hartree : 5.97095313908652E-01
|
|
xc : -3.56480320110625E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847732263E+00
|
|
non_local_psp : 1.93578749280324E+00
|
|
total_energy : -8.74852102538180E+00
|
|
total_energy_eV : -2.38059363828945E+02
|
|
band_energy : 4.07197781793349E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 642 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 642, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 632.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 641.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS632_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS642_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.31E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 642, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.3000E-03, 6.3000E-03, 6.3000E-03, Si]
|
|
- [ 2.5630E-01, 2.5630E-01, 2.5630E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75006638
|
|
2 2.00000 1.74151997
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.142E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006300000000 0.006300000000 0.006300000000
|
|
0.256300000000 0.256300000000 0.256300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03406160230303 0.03406160230303 0.03406160230303
|
|
2 1.38571248734404 1.38571248734404 1.38571248734404
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS642_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 651 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 651, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 641.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS641_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 651, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253870 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253871 -1.137E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253871 -2.665E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 651, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.4000E-03, 6.4000E-03, 6.4000E-03, Si]
|
|
- [ 2.5640E-01, 2.5640E-01, 2.5640E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.37338346E-27, 2.59472691E-44, -3.37338346E-27, ]
|
|
- [ -3.37338346E-27, -2.59472691E-44, 3.37338346E-27, ]
|
|
force_length_stats: {min: 4.77068465E-27, max: 4.77068465E-27, mean: 4.77068465E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75005117
|
|
2 2.00000 1.74154899
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006400000000 0.006400000000 0.006400000000
|
|
0.256400000000 0.256400000000 0.256400000000
|
|
rms dE/dt= 1.9899E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03460226265705 0.03460226265705 0.03460226265705
|
|
2 1.38625314769806 1.38625314769806 1.38625314769806
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.7543561E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.4163467E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS651_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 651, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364464800E+00
|
|
hartree : 5.97095313909111E-01
|
|
xc : -3.56480320111341E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847736411E+00
|
|
non_local_psp : 1.93578749283676E+00
|
|
total_energy : -8.74852102538713E+00
|
|
total_energy_eV : -2.38059363829090E+02
|
|
band_energy : 4.07197781787348E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 652 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 652, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 642.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 651.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS642_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS652_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.31E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 652, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.4000E-03, 6.4000E-03, 6.4000E-03, Si]
|
|
- [ 2.5640E-01, 2.5640E-01, 2.5640E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75005117
|
|
2 2.00000 1.74154899
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.141E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006400000000 0.006400000000 0.006400000000
|
|
0.256400000000 0.256400000000 0.256400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03460226265705 0.03460226265705 0.03460226265705
|
|
2 1.38625314769806 1.38625314769806 1.38625314769806
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS652_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 661 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 661, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 651.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS651_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 661, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253933 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253934 -1.030E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253934 2.665E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 661, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380893E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380893E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380893E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.5000E-03, 6.5000E-03, 6.5000E-03, Si]
|
|
- [ 2.5650E-01, 2.5650E-01, 2.5650E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.43368797E-26, 4.21672933E-27, -7.59011280E-27, ]
|
|
- [ 1.43368797E-26, -4.21672933E-27, 7.59011280E-27, ]
|
|
force_length_stats: {min: 1.67611676E-26, max: 1.67611676E-26, mean: 1.67611676E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75003485
|
|
2 2.00000 1.74157687
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006500000000 0.006500000000 0.006500000000
|
|
0.256500000000 0.256500000000 0.256500000000
|
|
rms dE/dt= 8.2346E-26; max dE/dt= 1.5510E-25; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03514292301107 0.03514292301107 0.03514292301107
|
|
2 1.38679380805207 1.38679380805207 1.38679380805207
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 9.6770646E-27 1.4336880E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.9761463E-25 7.3723194E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS661_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 661, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364465702E+00
|
|
hartree : 5.97095313909624E-01
|
|
xc : -3.56480320112151E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847740416E+00
|
|
non_local_psp : 1.93578749286908E+00
|
|
total_energy : -8.74852102539341E+00
|
|
total_energy_eV : -2.38059363829261E+02
|
|
band_energy : 4.07197781781470E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 662 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 662, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 652.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 661.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS652_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS662_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.18E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 662, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.5000E-03, 6.5000E-03, 6.5000E-03, Si]
|
|
- [ 2.5650E-01, 2.5650E-01, 2.5650E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75003485
|
|
2 2.00000 1.74157687
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.140E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006500000000 0.006500000000 0.006500000000
|
|
0.256500000000 0.256500000000 0.256500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03514292301107 0.03514292301107 0.03514292301107
|
|
2 1.38679380805207 1.38679380805207 1.38679380805207
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS662_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 671 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 671, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 661.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS661_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 671, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253985 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253986 -1.190E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210253986 -8.882E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 671, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.6000E-03, 6.6000E-03, 6.6000E-03, Si]
|
|
- [ 2.5660E-01, 2.5660E-01, 2.5660E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.21672933E-27, 5.90342106E-27, -4.21672933E-27, ]
|
|
- [ 4.21672933E-27, -5.90342106E-27, 4.21672933E-27, ]
|
|
force_length_stats: {min: 8.39118542E-27, max: 8.39118542E-27, mean: 8.39118542E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75001742
|
|
2 2.00000 1.74160361
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006600000000 0.006600000000 0.006600000000
|
|
0.256600000000 0.256600000000 0.256600000000
|
|
rms dE/dt= 3.6557E-26; max dE/dt= 8.6165E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03568358336508 0.03568358336508 0.03568358336508
|
|
2 1.38733446840609 1.38733446840609 1.38733446840609
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.8446532E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.4912206E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS671_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 671, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364466562E+00
|
|
hartree : 5.97095313910112E-01
|
|
xc : -3.56480320112843E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847744228E+00
|
|
non_local_psp : 1.93578749289982E+00
|
|
total_energy : -8.74852102539863E+00
|
|
total_energy_eV : -2.38059363829403E+02
|
|
band_energy : 4.07197781776032E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 672 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 672, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 662.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 671.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS662_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS672_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 672, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.6000E-03, 6.6000E-03, 6.6000E-03, Si]
|
|
- [ 2.5660E-01, 2.5660E-01, 2.5660E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75001742
|
|
2 2.00000 1.74160361
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.139E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006600000000 0.006600000000 0.006600000000
|
|
0.256600000000 0.256600000000 0.256600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03568358336508 0.03568358336508 0.03568358336508
|
|
2 1.38733446840609 1.38733446840609 1.38733446840609
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS672_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 681 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 681, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 671.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS671_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 681, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254038 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254039 -8.527E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254039 -2.487E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 681, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.7000E-03, 6.7000E-03, 6.7000E-03, Si]
|
|
- [ 2.5670E-01, 2.5670E-01, 2.5670E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -3.37338346E-27, -2.59472691E-44, 3.37338346E-27, ]
|
|
- [ 3.37338346E-27, 2.59472691E-44, -3.37338346E-27, ]
|
|
force_length_stats: {min: 4.77068465E-27, max: 4.77068465E-27, mean: 4.77068465E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74999889
|
|
2 2.00000 1.74162921
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006700000000 0.006700000000 0.006700000000
|
|
0.256700000000 0.256700000000 0.256700000000
|
|
rms dE/dt= 1.9899E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03622424371910 0.03622424371910 0.03622424371910
|
|
2 1.38787512876011 1.38787512876011 1.38787512876011
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.7543561E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.4163467E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS681_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 681, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364467381E+00
|
|
hartree : 5.97095313910582E-01
|
|
xc : -3.56480320113538E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847747848E+00
|
|
non_local_psp : 1.93578749292901E+00
|
|
total_energy : -8.74852102540394E+00
|
|
total_energy_eV : -2.38059363829547E+02
|
|
band_energy : 4.07197781770771E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 682 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 682, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 672.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 681.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS672_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS682_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 682, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.7000E-03, 6.7000E-03, 6.7000E-03, Si]
|
|
- [ 2.5670E-01, 2.5670E-01, 2.5670E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74999889
|
|
2 2.00000 1.74162921
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.138E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006700000000 0.006700000000 0.006700000000
|
|
0.256700000000 0.256700000000 0.256700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03622424371910 0.03622424371910 0.03622424371910
|
|
2 1.38787512876011 1.38787512876011 1.38787512876011
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS682_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 691 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 691, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 681.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS681_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 691, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254091 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254092 -5.684E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254092 -8.882E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 8.882E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 691, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -8.882E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.8000E-03, 6.8000E-03, 6.8000E-03, Si]
|
|
- [ 2.5680E-01, 2.5680E-01, 2.5680E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.74676693E-27, 5.06007520E-27, 0.00000000E+00, ]
|
|
- [ 6.74676693E-27, -5.06007520E-27, -7.17464814E-43, ]
|
|
force_length_stats: {min: 8.43345866E-27, max: 8.43345866E-27, mean: 8.43345866E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74997925
|
|
2 2.00000 1.74165367
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006800000000 0.006800000000 0.006800000000
|
|
0.256800000000 0.256800000000 0.256800000000
|
|
rms dE/dt= 3.5873E-26; max dE/dt= 5.1699E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03676490407312 0.03676490407312 0.03676490407312
|
|
2 1.38841578911412 1.38841578911412 1.38841578911412
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.8690596E-27 6.7467669E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.5037709E-25 3.4693268E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS691_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 691, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364468159E+00
|
|
hartree : 5.97095313911066E-01
|
|
xc : -3.56480320114219E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847751290E+00
|
|
non_local_psp : 1.93578749295670E+00
|
|
total_energy : -8.74852102540920E+00
|
|
total_energy_eV : -2.38059363829691E+02
|
|
band_energy : 4.07197781765738E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 692 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 692, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 682.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 691.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS682_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS692_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 692, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.8000E-03, 6.8000E-03, 6.8000E-03, Si]
|
|
- [ 2.5680E-01, 2.5680E-01, 2.5680E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74997925
|
|
2 2.00000 1.74165367
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006800000000 0.006800000000 0.006800000000
|
|
0.256800000000 0.256800000000 0.256800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03676490407312 0.03676490407312 0.03676490407312
|
|
2 1.38841578911412 1.38841578911412 1.38841578911412
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS692_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 701 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 701, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 691.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS691_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 701, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254137 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254138 -1.279E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254138 3.553E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 701, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.553E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380887E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380887E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380887E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 6.9000E-03, 6.9000E-03, 6.9000E-03, Si]
|
|
- [ 2.5690E-01, 2.5690E-01, 2.5690E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.74676693E-27, 1.18068421E-26, -6.74676693E-27, ]
|
|
- [ 6.74676693E-27, -1.18068421E-26, 6.74676693E-27, ]
|
|
force_length_stats: {min: 1.51802256E-26, max: 1.51802256E-26, mean: 1.51802256E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74995850
|
|
2 2.00000 1.74167700
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006900000000 0.006900000000 0.006900000000
|
|
0.256900000000 0.256900000000 0.256900000000
|
|
rms dE/dt= 4.9747E-26; max dE/dt= 1.0340E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03730556442713 0.03730556442713 0.03730556442713
|
|
2 1.38895644946814 1.38895644946814 1.38895644946814
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.7643073E-27 1.1806842E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.5067877E-25 6.0713218E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS701_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 701, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364468890E+00
|
|
hartree : 5.97095313911497E-01
|
|
xc : -3.56480320114826E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847754515E+00
|
|
non_local_psp : 1.93578749298267E+00
|
|
total_energy : -8.74852102541381E+00
|
|
total_energy_eV : -2.38059363829816E+02
|
|
band_energy : 4.07197781761037E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 702 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 702, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 692.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 701.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS692_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS702_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 702, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 6.9000E-03, 6.9000E-03, 6.9000E-03, Si]
|
|
- [ 2.5690E-01, 2.5690E-01, 2.5690E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74995850
|
|
2 2.00000 1.74167700
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.006900000000 0.006900000000 0.006900000000
|
|
0.256900000000 0.256900000000 0.256900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03730556442713 0.03730556442713 0.03730556442713
|
|
2 1.38895644946814 1.38895644946814 1.38895644946814
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS702_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 711 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 711, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 701.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS701_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 711, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254184 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254185 -9.415E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254185 -1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 711, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.0000E-03, 7.0000E-03, 7.0000E-03, Si]
|
|
- [ 2.5700E-01, 2.5700E-01, 2.5700E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, 4.21672933E-27, -4.21672933E-27, ]
|
|
- [ 8.43345866E-28, -4.21672933E-27, 4.21672933E-27, ]
|
|
force_length_stats: {min: 6.02269414E-27, max: 6.02269414E-27, mean: 6.02269414E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74993664
|
|
2 2.00000 1.74169919
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007000000000 0.007000000000 0.007000000000
|
|
0.257000000000 0.257000000000 0.257000000000
|
|
rms dE/dt= 3.2240E-26; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03784622478115 0.03784622478115 0.03784622478115
|
|
2 1.38949710982216 1.38949710982216 1.38949710982216
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.4772041E-27 4.2167293E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.7880501E-25 2.1683292E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS711_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 711, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364469577E+00
|
|
hartree : 5.97095313911925E-01
|
|
xc : -3.56480320115433E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847757547E+00
|
|
non_local_psp : 1.93578749300705E+00
|
|
total_energy : -8.74852102541852E+00
|
|
total_energy_eV : -2.38059363829944E+02
|
|
band_energy : 4.07197781756545E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 712 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 712, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 702.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 711.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS702_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS712_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 712, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.0000E-03, 7.0000E-03, 7.0000E-03, Si]
|
|
- [ 2.5700E-01, 2.5700E-01, 2.5700E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74993664
|
|
2 2.00000 1.74169919
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.136E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007000000000 0.007000000000 0.007000000000
|
|
0.257000000000 0.257000000000 0.257000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03784622478115 0.03784622478115 0.03784622478115
|
|
2 1.38949710982216 1.38949710982216 1.38949710982216
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS712_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 721 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 721, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 711.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS711_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 721, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254227 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254228 -9.415E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254228 -1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 721, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380884E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380884E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380884E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.1000E-03, 7.1000E-03, 7.1000E-03, Si]
|
|
- [ 2.5710E-01, 2.5710E-01, 2.5710E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.77102632E-26, 1.43368797E-26, -4.21672933E-27, ]
|
|
- [ 1.77102632E-26, -1.43368797E-26, 4.21672933E-27, ]
|
|
force_length_stats: {min: 2.31728364E-26, max: 2.31728364E-26, mean: 2.31728364E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74991367
|
|
2 2.00000 1.74172024
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007100000000 0.007100000000 0.007100000000
|
|
0.257100000000 0.257100000000 0.257100000000
|
|
rms dE/dt= 7.8657E-26; max dE/dt= 1.2063E-25; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03838688513516 0.03838688513516 0.03838688513516
|
|
2 1.39003777017617 1.39003777017617 1.39003777017617
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.3378843E-26 1.7710263E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 6.8796773E-25 9.1069827E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS721_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 721, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364470217E+00
|
|
hartree : 5.97095313912300E-01
|
|
xc : -3.56480320115990E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847760367E+00
|
|
non_local_psp : 1.93578749302977E+00
|
|
total_energy : -8.74852102542280E+00
|
|
total_energy_eV : -2.38059363830061E+02
|
|
band_energy : 4.07197781752380E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 722 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 722, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 712.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 721.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS712_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS722_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 722, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.1000E-03, 7.1000E-03, 7.1000E-03, Si]
|
|
- [ 2.5710E-01, 2.5710E-01, 2.5710E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74991367
|
|
2 2.00000 1.74172024
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007100000000 0.007100000000 0.007100000000
|
|
0.257100000000 0.257100000000 0.257100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03838688513516 0.03838688513516 0.03838688513516
|
|
2 1.39003777017617 1.39003777017617 1.39003777017617
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS722_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 731 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 731, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 721.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS721_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 731, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254268 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254268 -8.349E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254268 7.105E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 731, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 7.105E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380883E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380883E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380883E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.2000E-03, 7.2000E-03, 7.2000E-03, Si]
|
|
- [ 2.5720E-01, 2.5720E-01, 2.5720E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.43345866E-28, 4.21672933E-27, 8.43345866E-28, ]
|
|
- [ -8.43345866E-28, -4.21672933E-27, -8.43345866E-28, ]
|
|
force_length_stats: {min: 4.38215367E-27, max: 4.38215367E-27, mean: 4.38215367E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74988958
|
|
2 2.00000 1.74174017
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007200000000 0.007200000000 0.007200000000
|
|
0.257200000000 0.257200000000 0.257200000000
|
|
rms dE/dt= 2.7248E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03892754548918 0.03892754548918 0.03892754548918
|
|
2 1.39057843053019 1.39057843053019 1.39057843053019
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.5300376E-27 4.2167293E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3009975E-25 2.1683292E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS731_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 731, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364470812E+00
|
|
hartree : 5.97095313912681E-01
|
|
xc : -3.56480320116512E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847762985E+00
|
|
non_local_psp : 1.93578749305082E+00
|
|
total_energy : -8.74852102542683E+00
|
|
total_energy_eV : -2.38059363830170E+02
|
|
band_energy : 4.07197781748513E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 732 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 732, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 722.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 731.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS722_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS732_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 732, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.2000E-03, 7.2000E-03, 7.2000E-03, Si]
|
|
- [ 2.5720E-01, 2.5720E-01, 2.5720E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74988958
|
|
2 2.00000 1.74174017
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007200000000 0.007200000000 0.007200000000
|
|
0.257200000000 0.257200000000 0.257200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03892754548918 0.03892754548918 0.03892754548918
|
|
2 1.39057843053019 1.39057843053019 1.39057843053019
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS732_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 741 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 741, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 731.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS731_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 741, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254305 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254306 -1.386E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254306 4.086E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 4.086E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 741, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 4.086E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.3000E-03, 7.3000E-03, 7.3000E-03, Si]
|
|
- [ 2.5730E-01, 2.5730E-01, 2.5730E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 0.00000000E+00, -1.68669173E-27, 3.37338346E-27, ]
|
|
- [ 0.00000000E+00, 1.68669173E-27, -3.37338346E-27, ]
|
|
force_length_stats: {min: 3.77155737E-27, max: 3.77155737E-27, mean: 3.77155737E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74986438
|
|
2 2.00000 1.74175896
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007300000000 0.007300000000 0.007300000000
|
|
0.257300000000 0.257300000000 0.257300000000
|
|
rms dE/dt= 1.4071E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03946820584320 0.03946820584320 0.03946820584320
|
|
2 1.39111909088420 1.39111909088420 1.39111909088420
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.1775097E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1197204E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS741_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 741, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364471357E+00
|
|
hartree : 5.97095313913029E-01
|
|
xc : -3.56480320116995E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847765386E+00
|
|
non_local_psp : 1.93578749307013E+00
|
|
total_energy : -8.74852102543055E+00
|
|
total_energy_eV : -2.38059363830271E+02
|
|
band_energy : 4.07197781744918E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 742 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 742, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 732.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 741.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS732_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS742_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 742, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.3000E-03, 7.3000E-03, 7.3000E-03, Si]
|
|
- [ 2.5730E-01, 2.5730E-01, 2.5730E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74986438
|
|
2 2.00000 1.74175896
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007300000000 0.007300000000 0.007300000000
|
|
0.257300000000 0.257300000000 0.257300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.03946820584320 0.03946820584320 0.03946820584320
|
|
2 1.39111909088420 1.39111909088420 1.39111909088420
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS742_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 751 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 751, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 741.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS741_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 751, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254342 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254344 -1.172E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254344 -5.329E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 751, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.4000E-03, 7.4000E-03, 7.4000E-03, Si]
|
|
- [ 2.5740E-01, 2.5740E-01, 2.5740E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.74983805
|
|
2 2.00000 1.74177662
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007400000000 0.007400000000 0.007400000000
|
|
0.257400000000 0.257400000000 0.257400000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04000886619721 0.04000886619721 0.04000886619721
|
|
2 1.39165975123822 1.39165975123822 1.39165975123822
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS751_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 751, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364471858E+00
|
|
hartree : 5.97095313913359E-01
|
|
xc : -3.56480320117475E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847767582E+00
|
|
non_local_psp : 1.93578749308774E+00
|
|
total_energy : -8.74852102543437E+00
|
|
total_energy_eV : -2.38059363830375E+02
|
|
band_energy : 4.07197781741585E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 752 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 752, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 742.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 751.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS742_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS752_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 752, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.4000E-03, 7.4000E-03, 7.4000E-03, Si]
|
|
- [ 2.5740E-01, 2.5740E-01, 2.5740E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74983805
|
|
2 2.00000 1.74177662
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007400000000 0.007400000000 0.007400000000
|
|
0.257400000000 0.257400000000 0.257400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04000886619721 0.04000886619721 0.04000886619721
|
|
2 1.39165975123822 1.39165975123822 1.39165975123822
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS752_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 761 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 761, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 751.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS751_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 761, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254370 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254371 -1.084E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254371 7.105E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 761, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 7.105E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.5000E-03, 7.5000E-03, 7.5000E-03, Si]
|
|
- [ 2.5750E-01, 2.5750E-01, 2.5750E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.74981061
|
|
2 2.00000 1.74179316
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007500000000 0.007500000000 0.007500000000
|
|
0.257500000000 0.257500000000 0.257500000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04054952655123 0.04054952655123 0.04054952655123
|
|
2 1.39220041159224 1.39220041159224 1.39220041159224
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS761_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 761, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364472306E+00
|
|
hartree : 5.97095313913639E-01
|
|
xc : -3.56480320117841E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847769546E+00
|
|
non_local_psp : 1.93578749310352E+00
|
|
total_energy : -8.74852102543712E+00
|
|
total_energy_eV : -2.38059363830450E+02
|
|
band_energy : 4.07197781738645E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 762 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 762, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 752.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 761.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS752_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS762_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 762, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.5000E-03, 7.5000E-03, 7.5000E-03, Si]
|
|
- [ 2.5750E-01, 2.5750E-01, 2.5750E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74981061
|
|
2 2.00000 1.74179316
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007500000000 0.007500000000 0.007500000000
|
|
0.257500000000 0.257500000000 0.257500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04054952655123 0.04054952655123 0.04054952655123
|
|
2 1.39220041159224 1.39220041159224 1.39220041159224
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS762_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 771 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 771, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 761.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS761_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 771, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254399 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254400 -8.171E-14 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254400 -1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380895E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380895E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380895E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 771, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380895E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380895E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380895E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.6000E-03, 7.6000E-03, 7.6000E-03, Si]
|
|
- [ 2.5760E-01, 2.5760E-01, 2.5760E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.74978205
|
|
2 2.00000 1.74180856
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007600000000 0.007600000000 0.007600000000
|
|
0.257600000000 0.257600000000 0.257600000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04109018690525 0.04109018690525 0.04109018690525
|
|
2 1.39274107194625 1.39274107194625 1.39274107194625
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS771_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 771, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364472704E+00
|
|
hartree : 5.97095313913878E-01
|
|
xc : -3.56480320118206E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847771296E+00
|
|
non_local_psp : 1.93578749311760E+00
|
|
total_energy : -8.74852102543998E+00
|
|
total_energy_eV : -2.38059363830528E+02
|
|
band_energy : 4.07197781735973E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380895E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380895E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380895E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 772 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 772, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 762.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 771.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS762_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS772_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 772, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.6000E-03, 7.6000E-03, 7.6000E-03, Si]
|
|
- [ 2.5760E-01, 2.5760E-01, 2.5760E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74978205
|
|
2 2.00000 1.74180856
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007600000000 0.007600000000 0.007600000000
|
|
0.257600000000 0.257600000000 0.257600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04109018690525 0.04109018690525 0.04109018690525
|
|
2 1.39274107194625 1.39274107194625 1.39274107194625
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS772_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 781 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 781, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 771.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS771_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 781, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254424 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254426 -1.492E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254425 2.665E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 781, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.7000E-03, 7.7000E-03, 7.7000E-03, Si]
|
|
- [ 2.5770E-01, 2.5770E-01, 2.5770E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, 0.00000000E+00, 8.43345866E-28, ]
|
|
- [ 8.43345866E-28, 0.00000000E+00, -8.43345866E-28, ]
|
|
force_length_stats: {min: 1.19267116E-27, max: 1.19267116E-27, mean: 1.19267116E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76099768
|
|
2 2.00000 1.74182285
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007700000000 0.007700000000 0.007700000000
|
|
0.257700000000 0.257700000000 0.257700000000
|
|
rms dE/dt= 7.0353E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04163084725926 0.04163084725926 0.04163084725926
|
|
2 1.39328173230027 1.39328173230027 1.39328173230027
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.8858902E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.5408668E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS781_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 781, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473054E+00
|
|
hartree : 5.97095313914102E-01
|
|
xc : -3.56480320118533E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847772830E+00
|
|
non_local_psp : 1.93578749312992E+00
|
|
total_energy : -8.74852102544255E+00
|
|
total_energy_eV : -2.38059363830598E+02
|
|
band_energy : 4.07197781733625E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 782 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 782, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 772.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 781.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS772_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS782_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 782, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.7000E-03, 7.7000E-03, 7.7000E-03, Si]
|
|
- [ 2.5770E-01, 2.5770E-01, 2.5770E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76099768
|
|
2 2.00000 1.74182285
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007700000000 0.007700000000 0.007700000000
|
|
0.257700000000 0.257700000000 0.257700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04163084725926 0.04163084725926 0.04163084725926
|
|
2 1.39328173230027 1.39328173230027 1.39328173230027
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS782_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 791 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 791, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 781.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS781_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 791, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254444 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254446 -1.279E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254445 1.776E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 791, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.776E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380882E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380882E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380882E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.8000E-03, 7.8000E-03, 7.8000E-03, Si]
|
|
- [ 2.5780E-01, 2.5780E-01, 2.5780E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.21672933E-28, -4.21672933E-28, 1.26501880E-27, ]
|
|
- [ 4.21672933E-28, 4.21672933E-28, -1.26501880E-27, ]
|
|
force_length_stats: {min: 1.39853090E-27, max: 1.39853090E-27, mean: 1.39853090E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76097051
|
|
2 2.00000 1.76061059
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007800000000 0.007800000000 0.007800000000
|
|
0.257800000000 0.257800000000 0.257800000000
|
|
rms dE/dt= 6.0928E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04217150761328 0.04217150761328 0.04217150761328
|
|
2 1.39382239265429 1.39382239265429 1.39382239265429
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.0744219E-28 1.2650188E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.1520343E-26 6.5049877E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS791_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 791, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473352E+00
|
|
hartree : 5.97095313914277E-01
|
|
xc : -3.56480320118792E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847774135E+00
|
|
non_local_psp : 1.93578749314039E+00
|
|
total_energy : -8.74852102544455E+00
|
|
total_energy_eV : -2.38059363830652E+02
|
|
band_energy : 4.07197781731626E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 792 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 792, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 782.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 791.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS782_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS792_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 792, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.8000E-03, 7.8000E-03, 7.8000E-03, Si]
|
|
- [ 2.5780E-01, 2.5780E-01, 2.5780E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76097051
|
|
2 2.00000 1.76061059
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007800000000 0.007800000000 0.007800000000
|
|
0.257800000000 0.257800000000 0.257800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04217150761328 0.04217150761328 0.04217150761328
|
|
2 1.39382239265429 1.39382239265429 1.39382239265429
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS792_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 801 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 801, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 791.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS791_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 801, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254457 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254458 -1.013E-13 1.074E-19 9.751E-13
|
|
ETOT 3 -8.7485210254458 4.086E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 4.086E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 801, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 4.086E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380876E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380876E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380876E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 7.9000E-03, 7.9000E-03, 7.9000E-03, Si]
|
|
- [ 2.5790E-01, 2.5790E-01, 2.5790E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, 4.21672933E-28, -8.43345866E-28, ]
|
|
- [ 8.43345866E-28, -4.21672933E-28, 8.43345866E-28, ]
|
|
force_length_stats: {min: 1.26501880E-27, max: 1.26501880E-27, mean: 1.26501880E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76094222
|
|
2 2.00000 1.76064980
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007900000000 0.007900000000 0.007900000000
|
|
0.257900000000 0.257900000000 0.257900000000
|
|
rms dE/dt= 7.4621E-27; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04271216796730 0.04271216796730 0.04271216796730
|
|
2 1.39436305300830 1.39436305300830 1.39436305300830
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.3035894E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.7556564E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS801_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 801, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473597E+00
|
|
hartree : 5.97095313914408E-01
|
|
xc : -3.56480320118965E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847775209E+00
|
|
non_local_psp : 1.93578749314905E+00
|
|
total_energy : -8.74852102544579E+00
|
|
total_energy_eV : -2.38059363830686E+02
|
|
band_energy : 4.07197781729995E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 802 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 802, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 792.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 801.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS792_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS802_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 802, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 7.9000E-03, 7.9000E-03, 7.9000E-03, Si]
|
|
- [ 2.5790E-01, 2.5790E-01, 2.5790E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76094222
|
|
2 2.00000 1.76064980
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.007900000000 0.007900000000 0.007900000000
|
|
0.257900000000 0.257900000000 0.257900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04271216796730 0.04271216796730 0.04271216796730
|
|
2 1.39436305300830 1.39436305300830 1.39436305300830
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS802_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 811 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 811, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 801.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS801_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 811, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254466 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254467 -7.638E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254467 -1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 811, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.0000E-03, 8.0000E-03, 8.0000E-03, Si]
|
|
- [ 2.5800E-01, 2.5800E-01, 2.5800E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.26501880E-27, 8.43345866E-28, -4.21672933E-28, ]
|
|
- [ 1.26501880E-27, -8.43345866E-28, 4.21672933E-28, ]
|
|
force_length_stats: {min: 1.57775564E-27, max: 1.57775564E-27, mean: 1.57775564E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76091281
|
|
2 2.00000 1.76068788
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008000000000 0.008000000000 0.008000000000
|
|
0.258000000000 0.258000000000 0.258000000000
|
|
rms dE/dt= 1.1399E-26; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04325282832131 0.04325282832131 0.04325282832131
|
|
2 1.39490371336232 1.39490371336232 1.39490371336232
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 9.1091765E-28 1.2650188E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.6841265E-26 6.5049877E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS811_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 811, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473792E+00
|
|
hartree : 5.97095313914512E-01
|
|
xc : -3.56480320119092E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847776061E+00
|
|
non_local_psp : 1.93578749315589E+00
|
|
total_energy : -8.74852102544669E+00
|
|
total_energy_eV : -2.38059363830711E+02
|
|
band_energy : 4.07197781728728E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 812 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 812, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 802.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 811.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS802_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS812_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 812, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.0000E-03, 8.0000E-03, 8.0000E-03, Si]
|
|
- [ 2.5800E-01, 2.5800E-01, 2.5800E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76091281
|
|
2 2.00000 1.76068788
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008000000000 0.008000000000 0.008000000000
|
|
0.258000000000 0.258000000000 0.258000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04325282832131 0.04325282832131 0.04325282832131
|
|
2 1.39490371336232 1.39490371336232 1.39490371336232
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS812_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 821 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 821, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 811.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS811_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 821, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254479 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254480 -8.527E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254479 2.665E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.665E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 821, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.665E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.1000E-03, 8.1000E-03, 8.1000E-03, Si]
|
|
- [ 2.5810E-01, 2.5810E-01, 2.5810E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.96054983E-28, 5.79800283E-28, -1.58127350E-28, ]
|
|
- [ 8.96054983E-28, -5.79800283E-28, 1.58127350E-28, ]
|
|
force_length_stats: {min: 1.07892871E-27, max: 1.07892871E-27, mean: 1.07892871E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76088227
|
|
2 2.00000 1.76072483
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008100000000 0.008100000000 0.008100000000
|
|
0.258100000000 0.258100000000 0.258100000000
|
|
rms dE/dt= 4.9161E-27; max dE/dt= 4.3082E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04379348867533 0.04379348867533 0.04379348867533
|
|
2 1.39544437371634 1.39544437371634 1.39544437371634
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 6.2291978E-28 8.9605498E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.2031820E-26 4.6076996E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS821_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 821, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473936E+00
|
|
hartree : 5.97095313914588E-01
|
|
xc : -3.56480320119245E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847776702E+00
|
|
non_local_psp : 1.93578749316106E+00
|
|
total_energy : -8.74852102544793E+00
|
|
total_energy_eV : -2.38059363830745E+02
|
|
band_energy : 4.07197781727765E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 822 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 822, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 812.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 821.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS812_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS822_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 822, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.1000E-03, 8.1000E-03, 8.1000E-03, Si]
|
|
- [ 2.5810E-01, 2.5810E-01, 2.5810E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76088227
|
|
2 2.00000 1.76072483
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008100000000 0.008100000000 0.008100000000
|
|
0.258100000000 0.258100000000 0.258100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04379348867533 0.04379348867533 0.04379348867533
|
|
2 1.39544437371634 1.39544437371634 1.39544437371634
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS822_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 831 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 831, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 821.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS821_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 831, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254486 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254487 -1.261E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254487 3.553E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 831, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.553E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380877E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380877E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380877E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.2000E-03, 8.2000E-03, 8.2000E-03, Si]
|
|
- [ 2.5820E-01, 2.5820E-01, 2.5820E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.37191025E-28, -2.37191025E-28, 5.53445725E-28, ]
|
|
- [ 2.37191025E-28, 2.37191025E-28, -5.53445725E-28, ]
|
|
force_length_stats: {min: 6.47164071E-28, max: 6.47164071E-28, mean: 6.47164071E-28, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76085060
|
|
2 2.00000 1.76076064
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008200000000 0.008200000000 0.008200000000
|
|
0.258200000000 0.258200000000 0.258200000000
|
|
rms dE/dt= 2.9903E-27; max dE/dt= 3.2312E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04433414902935 0.04433414902935 0.04433414902935
|
|
2 1.39598503407035 1.39598503407035 1.39598503407035
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.7364035E-28 5.5344572E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9213358E-26 2.8459321E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS831_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 831, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364474031E+00
|
|
hartree : 5.97095313914646E-01
|
|
xc : -3.56480320119340E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847777115E+00
|
|
non_local_psp : 1.93578749316438E+00
|
|
total_energy : -8.74852102544869E+00
|
|
total_energy_eV : -2.38059363830765E+02
|
|
band_energy : 4.07197781727072E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 832 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 832, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 822.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 831.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS822_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS832_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 832, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.2000E-03, 8.2000E-03, 8.2000E-03, Si]
|
|
- [ 2.5820E-01, 2.5820E-01, 2.5820E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76085060
|
|
2 2.00000 1.76076064
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008200000000 0.008200000000 0.008200000000
|
|
0.258200000000 0.258200000000 0.258200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04433414902935 0.04433414902935 0.04433414902935
|
|
2 1.39598503407035 1.39598503407035 1.39598503407035
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS832_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 841 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 841, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 831.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS831_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 841, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254492 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254494 -1.155E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254494 -1.776E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 841, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.776E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.3000E-03, 8.3000E-03, 8.3000E-03, Si]
|
|
- [ 2.5830E-01, 2.5830E-01, 2.5830E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 9.48764099E-28, 7.37927633E-28, -7.37927633E-28, ]
|
|
- [ -9.48764099E-28, -7.37927633E-28, 7.37927633E-28, ]
|
|
force_length_stats: {min: 1.41039984E-27, max: 1.41039984E-27, mean: 1.41039984E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76081781
|
|
2 2.00000 1.76079531
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008300000000 0.008300000000 0.008300000000
|
|
0.258300000000 0.258300000000 0.258300000000
|
|
rms dE/dt= 6.4022E-27; max dE/dt= 4.3082E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04487480938336 0.04487480938336 0.04487480938336
|
|
2 1.39652569442437 1.39652569442437 1.39652569442437
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.1429473E-28 9.4876410E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.1872715E-26 4.8787407E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS841_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 841, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364474076E+00
|
|
hartree : 5.97095313914690E-01
|
|
xc : -3.56480320119415E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847777308E+00
|
|
non_local_psp : 1.93578749316590E+00
|
|
total_energy : -8.74852102544935E+00
|
|
total_energy_eV : -2.38059363830783E+02
|
|
band_energy : 4.07197781726709E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 842 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 842, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 832.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 841.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS832_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS842_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 842, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.3000E-03, 8.3000E-03, 8.3000E-03, Si]
|
|
- [ 2.5830E-01, 2.5830E-01, 2.5830E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76081781
|
|
2 2.00000 1.76079531
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008300000000 0.008300000000 0.008300000000
|
|
0.258300000000 0.258300000000 0.258300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04487480938336 0.04487480938336 0.04487480938336
|
|
2 1.39652569442437 1.39652569442437 1.39652569442437
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS842_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 851 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 851, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 841.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS841_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 851, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254485 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254486 -1.048E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254486 1.243E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.243E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 851, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.243E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380882E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380882E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380882E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.4000E-03, 8.4000E-03, 8.4000E-03, Si]
|
|
- [ 2.5840E-01, 2.5840E-01, 2.5840E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.85218516E-28, 1.10689145E-27, -2.58274671E-27, ]
|
|
- [ -6.85218516E-28, -1.10689145E-27, 2.58274671E-27, ]
|
|
force_length_stats: {min: 2.89228520E-27, max: 2.89228520E-27, mean: 2.89228520E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76078388
|
|
2 2.00000 1.76082886
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008400000000 0.008400000000 0.008400000000
|
|
0.258400000000 0.258400000000 0.258400000000
|
|
rms dE/dt= 1.1675E-26; max dE/dt= 1.0771E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04541546973738 0.04541546973738 0.04541546973738
|
|
2 1.39706635477839 1.39706635477839 1.39706635477839
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.6698616E-27 2.5827467E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.5867731E-26 1.3281016E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS851_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 851, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364474065E+00
|
|
hartree : 5.97095313914665E-01
|
|
xc : -3.56480320119333E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847777256E+00
|
|
non_local_psp : 1.93578749316550E+00
|
|
total_energy : -8.74852102544856E+00
|
|
total_energy_eV : -2.38059363830762E+02
|
|
band_energy : 4.07197781726879E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380882E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380882E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380882E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 852 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 852, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 842.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 851.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS842_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS852_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 852, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.4000E-03, 8.4000E-03, 8.4000E-03, Si]
|
|
- [ 2.5840E-01, 2.5840E-01, 2.5840E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76078388
|
|
2 2.00000 1.76082886
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008400000000 0.008400000000 0.008400000000
|
|
0.258400000000 0.258400000000 0.258400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04541546973738 0.04541546973738 0.04541546973738
|
|
2 1.39706635477839 1.39706635477839 1.39706635477839
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS852_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 861 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 861, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 851.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS851_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 861, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254485 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254486 -8.171E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254486 7.105E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 861, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 7.105E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380876E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380876E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380876E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.5000E-03, 8.5000E-03, 8.5000E-03, Si]
|
|
- [ 2.5850E-01, 2.5850E-01, 2.5850E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.95318375E-28, 2.63545583E-29, -4.21672933E-28, ]
|
|
- [ -3.95318375E-28, -2.63545583E-29, 4.21672933E-28, ]
|
|
force_length_stats: {min: 5.78601108E-28, max: 5.78601108E-28, mean: 5.78601108E-28, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76074882
|
|
2 2.00000 1.76086128
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008500000000 0.008500000000 0.008500000000
|
|
0.258500000000 0.258500000000 0.258500000000
|
|
rms dE/dt= 3.5756E-27; max dE/dt= 4.5775E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04595613009139 0.04595613009139 0.04595613009139
|
|
2 1.39760701513240 1.39760701513240 1.39760701513240
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.3405551E-28 4.2167293E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.7177823E-26 2.1683292E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS861_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 861, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364474005E+00
|
|
hartree : 5.97095313914631E-01
|
|
xc : -3.56480320119323E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847777002E+00
|
|
non_local_psp : 1.93578749316347E+00
|
|
total_energy : -8.74852102544858E+00
|
|
total_energy_eV : -2.38059363830762E+02
|
|
band_energy : 4.07197781727212E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380876E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380876E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380876E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 862 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 862, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 852.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 861.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS852_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS862_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 862, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.5000E-03, 8.5000E-03, 8.5000E-03, Si]
|
|
- [ 2.5850E-01, 2.5850E-01, 2.5850E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76074882
|
|
2 2.00000 1.76086128
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008500000000 0.008500000000 0.008500000000
|
|
0.258500000000 0.258500000000 0.258500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04595613009139 0.04595613009139 0.04595613009139
|
|
2 1.39760701513240 1.39760701513240 1.39760701513240
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS862_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 871 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 871, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 861.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS861_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 871, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254477 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254478 -1.119E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254478 3.020E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.020E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 871, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 3.020E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.6000E-03, 8.6000E-03, 8.6000E-03, Si]
|
|
- [ 2.5860E-01, 2.5860E-01, 2.5860E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 6.32509400E-28, -2.10836467E-28, 0.00000000E+00, ]
|
|
- [ -6.32509400E-28, 2.10836467E-28, -1.79366203E-43, ]
|
|
force_length_stats: {min: 6.66723448E-28, max: 6.66723448E-28, mean: 6.66723448E-28, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76071264
|
|
2 2.00000 1.76089257
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.907E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008600000000 0.008600000000 0.008600000000
|
|
0.258600000000 0.258600000000 0.258600000000
|
|
rms dE/dt= 6.9245E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04649679044541 0.04649679044541 0.04649679044541
|
|
2 1.39814767548642 1.39814767548642 1.39814767548642
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.8493296E-28 6.3250940E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9794047E-26 3.2524938E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS871_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 871, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473895E+00
|
|
hartree : 5.97095313914577E-01
|
|
xc : -3.56480320119223E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847776521E+00
|
|
non_local_psp : 1.93578749315959E+00
|
|
total_energy : -8.74852102544780E+00
|
|
total_energy_eV : -2.38059363830741E+02
|
|
band_energy : 4.07197781728016E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 872 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 872, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 862.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 871.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS862_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS872_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.27E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 872, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.6000E-03, 8.6000E-03, 8.6000E-03, Si]
|
|
- [ 2.5860E-01, 2.5860E-01, 2.5860E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76071264
|
|
2 2.00000 1.76089257
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008600000000 0.008600000000 0.008600000000
|
|
0.258600000000 0.258600000000 0.258600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04649679044541 0.04649679044541 0.04649679044541
|
|
2 1.39814767548642 1.39814767548642 1.39814767548642
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS872_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 881 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 881, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 871.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS871_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 881, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254462 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254463 -1.350E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254463 2.309E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 881, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380873E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380873E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380873E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.7000E-03, 8.7000E-03, 8.7000E-03, Si]
|
|
- [ 2.5870E-01, 2.5870E-01, 2.5870E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 2.10836467E-28, -1.05418233E-27, 1.05418233E-27, ]
|
|
- [ -2.10836467E-28, 1.05418233E-27, -1.05418233E-27, ]
|
|
force_length_stats: {min: 1.50567354E-27, max: 1.50567354E-27, mean: 1.50567354E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76067531
|
|
2 2.00000 1.76092274
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008700000000 0.008700000000 0.008700000000
|
|
0.258700000000 0.258700000000 0.258700000000
|
|
rms dE/dt= 8.0600E-27; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04703745079943 0.04703745079943 0.04703745079943
|
|
2 1.39868833584043 1.39868833584043 1.39868833584043
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.6930102E-28 1.0541823E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.4701252E-26 5.4208231E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS881_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 881, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473731E+00
|
|
hartree : 5.97095313914469E-01
|
|
xc : -3.56480320119042E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847775801E+00
|
|
non_local_psp : 1.93578749315380E+00
|
|
total_energy : -8.74852102544632E+00
|
|
total_energy_eV : -2.38059363830701E+02
|
|
band_energy : 4.07197781729134E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380873E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380873E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380873E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329765E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329765E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329765E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 882 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 882, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 872.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 881.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS872_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS882_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 882, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.7000E-03, 8.7000E-03, 8.7000E-03, Si]
|
|
- [ 2.5870E-01, 2.5870E-01, 2.5870E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76067531
|
|
2 2.00000 1.76092274
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008700000000 0.008700000000 0.008700000000
|
|
0.258700000000 0.258700000000 0.258700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04703745079943 0.04703745079943 0.04703745079943
|
|
2 1.39868833584043 1.39868833584043 1.39868833584043
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS882_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 891 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 891, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 881.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS881_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 891, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254452 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254453 -1.155E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254453 2.309E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.309E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 891, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.309E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380877E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380877E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380877E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.8000E-03, 8.8000E-03, 8.8000E-03, Si]
|
|
- [ 2.5880E-01, 2.5880E-01, 2.5880E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.68669173E-27, 1.26501880E-27, 1.68669173E-27, ]
|
|
- [ 1.68669173E-27, -1.26501880E-27, -1.68669173E-27, ]
|
|
force_length_stats: {min: 2.70002418E-27, max: 2.70002418E-27, mean: 2.70002418E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76063686
|
|
2 2.00000 1.76095178
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008800000000 0.008800000000 0.008800000000
|
|
0.258800000000 0.258800000000 0.258800000000
|
|
rms dE/dt= 1.1399E-26; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04757811115344 0.04757811115344 0.04757811115344
|
|
2 1.39922899619445 1.39922899619445 1.39922899619445
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.5588597E-27 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 8.0159781E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS891_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 891, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473521E+00
|
|
hartree : 5.97095313914360E-01
|
|
xc : -3.56480320118901E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847774872E+00
|
|
non_local_psp : 1.93578749314634E+00
|
|
total_energy : -8.74852102544530E+00
|
|
total_energy_eV : -2.38059363830673E+02
|
|
band_energy : 4.07197781730475E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380877E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380877E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380877E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329766E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329766E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329766E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 892 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 892, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 882.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 891.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS882_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS892_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 892, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.8000E-03, 8.8000E-03, 8.8000E-03, Si]
|
|
- [ 2.5880E-01, 2.5880E-01, 2.5880E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76063686
|
|
2 2.00000 1.76095178
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008800000000 0.008800000000 0.008800000000
|
|
0.258800000000 0.258800000000 0.258800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04757811115344 0.04757811115344 0.04757811115344
|
|
2 1.39922899619445 1.39922899619445 1.39922899619445
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS892_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 901 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 901, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 891.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS891_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 901, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254436 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254437 -9.592E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254437 -5.329E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 901, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380885E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380885E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380885E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 8.9000E-03, 8.9000E-03, 8.9000E-03, Si]
|
|
- [ 2.5890E-01, 2.5890E-01, 2.5890E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.26501880E-27, -4.21672933E-28, -4.21672933E-28, ]
|
|
- [ -1.26501880E-27, 4.21672933E-28, 4.21672933E-28, ]
|
|
force_length_stats: {min: 1.39853090E-27, max: 1.39853090E-27, mean: 1.39853090E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76059726
|
|
2 2.00000 1.76097969
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008900000000 0.008900000000 0.008900000000
|
|
0.258900000000 0.258900000000 0.258900000000
|
|
rms dE/dt= 6.0928E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 -0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04811877150746 0.04811877150746 0.04811877150746
|
|
2 1.39976965654847 1.39976965654847 1.39976965654847
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 8.0744219E-28 1.2650188E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.1520343E-26 6.5049877E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS901_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 901, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364473257E+00
|
|
hartree : 5.97095313914210E-01
|
|
xc : -3.56480320118689E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847773722E+00
|
|
non_local_psp : 1.93578749313708E+00
|
|
total_energy : -8.74852102544373E+00
|
|
total_energy_eV : -2.38059363830630E+02
|
|
band_energy : 4.07197781732278E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380885E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380885E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380885E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 902 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 902, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 892.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 901.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS892_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS902_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 902, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 8.9000E-03, 8.9000E-03, 8.9000E-03, Si]
|
|
- [ 2.5890E-01, 2.5890E-01, 2.5890E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.76059726
|
|
2 2.00000 1.76097969
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.008900000000 0.008900000000 0.008900000000
|
|
0.258900000000 0.258900000000 0.258900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04811877150746 0.04811877150746 0.04811877150746
|
|
2 1.39976965654847 1.39976965654847 1.39976965654847
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS902_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 911 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 911, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 901.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS901_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 911, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254418 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254419 -7.816E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254419 -7.105E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 7.105E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 911, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -7.105E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380892E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380892E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380892E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.0000E-03, 9.0000E-03, 9.0000E-03, Si]
|
|
- [ 2.5900E-01, 2.5900E-01, 2.5900E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.43345866E-28, 0.00000000E+00, 8.43345866E-28, ]
|
|
- [ 8.43345866E-28, 0.00000000E+00, -8.43345866E-28, ]
|
|
force_length_stats: {min: 1.19267116E-27, max: 1.19267116E-27, mean: 1.19267116E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74181821
|
|
2 2.00000 1.76100649
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009000000000 0.009000000000 0.009000000000
|
|
0.259000000000 0.259000000000 0.259000000000
|
|
rms dE/dt= 7.0353E-27; max dE/dt= 8.6165E-27; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04865943186148 0.04865943186148 0.04865943186148
|
|
2 1.40031031690248 1.40031031690248 1.40031031690248
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 6.8858902E-28 8.4334587E-28 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.5408668E-26 4.3366584E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS911_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 911, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364472943E+00
|
|
hartree : 5.97095313914029E-01
|
|
xc : -3.56480320118446E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847772344E+00
|
|
non_local_psp : 1.93578749312601E+00
|
|
total_energy : -8.74852102544190E+00
|
|
total_energy_eV : -2.38059363830580E+02
|
|
band_energy : 4.07197781734287E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380892E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380892E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380892E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 912 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 912, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 902.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 911.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS902_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS912_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 912, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.0000E-03, 9.0000E-03, 9.0000E-03, Si]
|
|
- [ 2.5900E-01, 2.5900E-01, 2.5900E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74181821
|
|
2 2.00000 1.76100649
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009000000000 0.009000000000 0.009000000000
|
|
0.259000000000 0.259000000000 0.259000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04865943186148 0.04865943186148 0.04865943186148
|
|
2 1.40031031690248 1.40031031690248 1.40031031690248
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS912_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 921 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 921, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 911.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS911_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 921, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254389 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254390 -1.013E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254390 2.132E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380894E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380894E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380894E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 921, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380894E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380894E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380894E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.1000E-03, 9.1000E-03, 9.1000E-03, Si]
|
|
- [ 2.5910E-01, 2.5910E-01, 2.5910E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.74180355
|
|
2 2.00000 1.74979170
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009100000000 0.009100000000 0.009100000000
|
|
0.259100000000 0.259100000000 0.259100000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04920009221549 0.04920009221549 0.04920009221549
|
|
2 1.40085097725650 1.40085097725650 1.40085097725650
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS921_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 921, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364472577E+00
|
|
hartree : 5.97095313913799E-01
|
|
xc : -3.56480320118082E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847770741E+00
|
|
non_local_psp : 1.93578749311315E+00
|
|
total_energy : -8.74852102543899E+00
|
|
total_energy_eV : -2.38059363830501E+02
|
|
band_energy : 4.07197781736826E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380894E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380894E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380894E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 922 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 922, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 912.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 921.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS912_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS922_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 922, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.1000E-03, 9.1000E-03, 9.1000E-03, Si]
|
|
- [ 2.5910E-01, 2.5910E-01, 2.5910E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74180355
|
|
2 2.00000 1.74979170
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.132E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009100000000 0.009100000000 0.009100000000
|
|
0.259100000000 0.259100000000 0.259100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04920009221549 0.04920009221549 0.04920009221549
|
|
2 1.40085097725650 1.40085097725650 1.40085097725650
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS922_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 931 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 931, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 921.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS921_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 931, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254360 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254361 -1.101E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254361 1.066E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380891E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380891E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380891E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 931, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 1.066E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380891E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380891E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380891E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.2000E-03, 9.2000E-03, 9.2000E-03, Si]
|
|
- [ 2.5920E-01, 2.5920E-01, 2.5920E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.74178777
|
|
2 2.00000 1.74981989
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009200000000 0.009200000000 0.009200000000
|
|
0.259200000000 0.259200000000 0.259200000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04974075256951 0.04974075256951 0.04974075256951
|
|
2 1.40139163761052 1.40139163761052 1.40139163761052
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS931_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 931, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364472160E+00
|
|
hartree : 5.97095313913531E-01
|
|
xc : -3.56480320117708E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847768909E+00
|
|
non_local_psp : 1.93578749309842E+00
|
|
total_energy : -8.74852102543609E+00
|
|
total_energy_eV : -2.38059363830422E+02
|
|
band_energy : 4.07197781739560E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380891E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380891E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380891E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 932 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 932, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 922.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 931.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS922_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS932_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 932, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.2000E-03, 9.2000E-03, 9.2000E-03, Si]
|
|
- [ 2.5920E-01, 2.5920E-01, 2.5920E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74178777
|
|
2 2.00000 1.74981989
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009200000000 0.009200000000 0.009200000000
|
|
0.259200000000 0.259200000000 0.259200000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.04974075256951 0.04974075256951 0.04974075256951
|
|
2 1.40139163761052 1.40139163761052 1.40139163761052
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS932_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 941 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 941, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 931.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS931_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 941, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254330 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254331 -8.171E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254331 -2.132E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.132E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 941, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.132E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380887E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380887E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380887E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.3000E-03, 9.3000E-03, 9.3000E-03, Si]
|
|
- [ 2.5930E-01, 2.5930E-01, 2.5930E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -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 1.74177086
|
|
2 2.00000 1.74984695
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009300000000 0.009300000000 0.009300000000
|
|
0.259300000000 0.259300000000 0.259300000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05028141292353 0.05028141292353 0.05028141292353
|
|
2 1.40193229796453 1.40193229796453 1.40193229796453
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -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
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS941_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 941, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364471696E+00
|
|
hartree : 5.97095313913244E-01
|
|
xc : -3.56480320117320E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847766874E+00
|
|
non_local_psp : 1.93578749308208E+00
|
|
total_energy : -8.74852102543313E+00
|
|
total_energy_eV : -2.38059363830342E+02
|
|
band_energy : 4.07197781742643E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380887E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380887E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380887E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 942 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 942, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 932.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 941.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS932_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS942_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 942, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.3000E-03, 9.3000E-03, 9.3000E-03, Si]
|
|
- [ 2.5930E-01, 2.5930E-01, 2.5930E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74177086
|
|
2 2.00000 1.74984695
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009300000000 0.009300000000 0.009300000000
|
|
0.259300000000 0.259300000000 0.259300000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05028141292353 0.05028141292353 0.05028141292353
|
|
2 1.40193229796453 1.40193229796453 1.40193229796453
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS942_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 951 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 951, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 941.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS941_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 951, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254294 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254295 -7.461E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254295 -2.487E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 951, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380884E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380884E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380884E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.4000E-03, 9.4000E-03, 9.4000E-03, Si]
|
|
- [ 2.5940E-01, 2.5940E-01, 2.5940E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.68669173E-27, -1.29736346E-44, 1.68669173E-27, ]
|
|
- [ 1.68669173E-27, 1.29736346E-44, -1.68669173E-27, ]
|
|
force_length_stats: {min: 2.38534232E-27, max: 2.38534232E-27, mean: 2.38534232E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74175282
|
|
2 2.00000 1.74987290
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009400000000 0.009400000000 0.009400000000
|
|
0.259400000000 0.259400000000 0.259400000000
|
|
rms dE/dt= 9.9494E-27; max dE/dt= 1.7233E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05082207327754 0.05082207327754 0.05082207327754
|
|
2 1.40247295831855 1.40247295831855 1.40247295831855
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.3771780E-27 1.6866917E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 7.0817336E-26 8.6733169E-26 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS951_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 951, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364471181E+00
|
|
hartree : 5.97095313912919E-01
|
|
xc : -3.56480320116854E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847764613E+00
|
|
non_local_psp : 1.93578749306391E+00
|
|
total_energy : -8.74852102542950E+00
|
|
total_energy_eV : -2.38059363830243E+02
|
|
band_energy : 4.07197781746035E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 952 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 952, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 942.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 951.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS942_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS952_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 952, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.4000E-03, 9.4000E-03, 9.4000E-03, Si]
|
|
- [ 2.5940E-01, 2.5940E-01, 2.5940E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74175282
|
|
2 2.00000 1.74987290
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.133E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009400000000 0.009400000000 0.009400000000
|
|
0.259400000000 0.259400000000 0.259400000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05082207327754 0.05082207327754 0.05082207327754
|
|
2 1.40247295831855 1.40247295831855 1.40247295831855
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS952_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 961 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 961, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 951.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS951_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 961, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254254 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254254 -5.862E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254254 -5.329E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 961, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380883E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380883E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380883E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.5000E-03, 9.5000E-03, 9.5000E-03, Si]
|
|
- [ 2.5950E-01, 2.5950E-01, 2.5950E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 8.43345866E-27, -1.01201504E-26, -1.68669173E-27, ]
|
|
- [ -8.43345866E-27, 1.01201504E-26, 1.68669173E-27, ]
|
|
force_length_stats: {min: 1.32810240E-26, max: 1.32810240E-26, mean: 1.32810240E-26, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74173365
|
|
2 2.00000 1.74989773
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009500000000 0.009500000000 0.009500000000
|
|
0.259500000000 0.259500000000 0.259500000000
|
|
rms dE/dt= 4.9747E-26; max dE/dt= 6.8932E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05136273363156 0.05136273363156 0.05136273363156
|
|
2 1.40301361867257 1.40301361867257 1.40301361867257
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 7.6678028E-27 1.0120150E-26 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 3.9429424E-25 5.2039901E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS961_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 961, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364470617E+00
|
|
hartree : 5.97095313912549E-01
|
|
xc : -3.56480320116334E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847762132E+00
|
|
non_local_psp : 1.93578749304398E+00
|
|
total_energy : -8.74852102542543E+00
|
|
total_energy_eV : -2.38059363830132E+02
|
|
band_energy : 4.07197781749715E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380883E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380883E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380883E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 962 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 962, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 952.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 961.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS952_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS962_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.28E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.16E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 962, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.5000E-03, 9.5000E-03, 9.5000E-03, Si]
|
|
- [ 2.5950E-01, 2.5950E-01, 2.5950E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74173365
|
|
2 2.00000 1.74989773
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009500000000 0.009500000000 0.009500000000
|
|
0.259500000000 0.259500000000 0.259500000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05136273363156 0.05136273363156 0.05136273363156
|
|
2 1.40301361867257 1.40301361867257 1.40301361867257
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS962_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 971 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 971, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 961.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS961_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 971, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254212 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254213 -7.994E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254213 -1.421E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 971, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.421E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380884E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380884E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380884E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.6000E-03, 9.6000E-03, 9.6000E-03, Si]
|
|
- [ 2.5960E-01, 2.5960E-01, 2.5960E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.90342106E-27, -5.90342106E-27, -8.43345866E-28, ]
|
|
- [ -5.90342106E-27, 5.90342106E-27, 8.43345866E-28, ]
|
|
force_length_stats: {min: 8.39118542E-27, max: 8.39118542E-27, mean: 8.39118542E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74171335
|
|
2 2.00000 1.74992145
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009600000000 0.009600000000 0.009600000000
|
|
0.259600000000 0.259600000000 0.259600000000
|
|
rms dE/dt= 3.2240E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05190339398557 0.05190339398557 0.05190339398557
|
|
2 1.40355427902658 1.40355427902658 1.40355427902658
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.8446532E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.4912206E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS971_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 971, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364470007E+00
|
|
hartree : 5.97095313912163E-01
|
|
xc : -3.56480320115799E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847759449E+00
|
|
non_local_psp : 1.93578749302241E+00
|
|
total_energy : -8.74852102542131E+00
|
|
total_energy_eV : -2.38059363830020E+02
|
|
band_energy : 4.07197781753694E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380884E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380884E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380884E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329768E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329768E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329768E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 972 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 972, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 962.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 971.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS962_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS972_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 972, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.6000E-03, 9.6000E-03, 9.6000E-03, Si]
|
|
- [ 2.5960E-01, 2.5960E-01, 2.5960E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74171335
|
|
2 2.00000 1.74992145
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.134E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009600000000 0.009600000000 0.009600000000
|
|
0.259600000000 0.259600000000 0.259600000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05190339398557 0.05190339398557 0.05190339398557
|
|
2 1.40355427902658 1.40355427902658 1.40355427902658
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS972_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 981 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 981, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 971.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS971_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 981, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254169 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254170 -1.066E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254170 -3.553E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 3.553E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380886E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380886E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380886E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 981, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -3.553E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380886E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380886E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380886E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.7000E-03, 9.7000E-03, 9.7000E-03, Si]
|
|
- [ 2.5970E-01, 2.5970E-01, 2.5970E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.90342106E-27, 5.90342106E-27, 8.43345866E-28, ]
|
|
- [ 5.90342106E-27, -5.90342106E-27, -8.43345866E-28, ]
|
|
force_length_stats: {min: 8.39118542E-27, max: 8.39118542E-27, mean: 8.39118542E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74169192
|
|
2 2.00000 1.74994405
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009700000000 0.009700000000 0.009700000000
|
|
0.259700000000 0.259700000000 0.259700000000
|
|
rms dE/dt= 3.2240E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05244405433959 0.05244405433959 0.05244405433959
|
|
2 1.40409493938060 1.40409493938060 1.40409493938060
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.8446532E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.4912206E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS981_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 981, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364469352E+00
|
|
hartree : 5.97095313911770E-01
|
|
xc : -3.56480320115237E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847756556E+00
|
|
non_local_psp : 1.93578749299912E+00
|
|
total_energy : -8.74852102541700E+00
|
|
total_energy_eV : -2.38059363829903E+02
|
|
band_energy : 4.07197781757957E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380886E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380886E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380886E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 982 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 982, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 972.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 981.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS972_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS982_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 982, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.7000E-03, 9.7000E-03, 9.7000E-03, Si]
|
|
- [ 2.5970E-01, 2.5970E-01, 2.5970E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74169192
|
|
2 2.00000 1.74994405
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009700000000 0.009700000000 0.009700000000
|
|
0.259700000000 0.259700000000 0.259700000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05244405433959 0.05244405433959 0.05244405433959
|
|
2 1.40409493938060 1.40409493938060 1.40409493938060
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS982_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 991 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 991, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 981.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS981_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 991, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254122 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254123 -1.066E-13 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254122 2.487E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.487E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 991, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.487E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380888E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380888E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380888E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.8000E-03, 9.8000E-03, 9.8000E-03, Si]
|
|
- [ 2.5980E-01, 2.5980E-01, 2.5980E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -5.90342106E-27, 2.53003760E-27, 8.43345866E-28, ]
|
|
- [ 5.90342106E-27, -2.53003760E-27, -8.43345866E-28, ]
|
|
force_length_stats: {min: 6.47786251E-27, max: 6.47786251E-27, mean: 6.47786251E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74166935
|
|
2 2.00000 1.74996554
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009800000000 0.009800000000 0.009800000000
|
|
0.259800000000 0.259800000000 0.259800000000
|
|
rms dE/dt= 2.5366E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05298471469361 0.05298471469361 0.05298471469361
|
|
2 1.40463559973461 1.40463559973461 1.40463559973461
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.7399957E-27 5.9034211E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9231829E-25 3.0356609E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS991_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 991, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364468650E+00
|
|
hartree : 5.97095313911343E-01
|
|
xc : -3.56480320114620E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847753459E+00
|
|
non_local_psp : 1.93578749297419E+00
|
|
total_energy : -8.74852102541223E+00
|
|
total_energy_eV : -2.38059363829773E+02
|
|
band_energy : 4.07197781762527E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380888E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380888E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380888E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329769E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329769E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329769E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 992 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 992, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 982.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 991.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS982_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS992_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 992, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.8000E-03, 9.8000E-03, 9.8000E-03, Si]
|
|
- [ 2.5980E-01, 2.5980E-01, 2.5980E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74166935
|
|
2 2.00000 1.74996554
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.135E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009800000000 0.009800000000 0.009800000000
|
|
0.259800000000 0.259800000000 0.259800000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05298471469361 0.05298471469361 0.05298471469361
|
|
2 1.40463559973461 1.40463559973461 1.40463559973461
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS992_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 1001 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1001, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 991.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS991_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1001, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254075 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254075 -8.527E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254076 -1.599E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1001, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -1.599E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 9.9000E-03, 9.9000E-03, 9.9000E-03, Si]
|
|
- [ 2.5990E-01, 2.5990E-01, 2.5990E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 7.59011280E-27, -8.43345866E-28, -5.90342106E-27, ]
|
|
- [ -7.59011280E-27, 8.43345866E-28, 5.90342106E-27, ]
|
|
force_length_stats: {min: 9.65253463E-27, max: 9.65253463E-27, mean: 9.65253463E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74164565
|
|
2 2.00000 1.74998592
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009900000000 0.009900000000 0.009900000000
|
|
0.259900000000 0.259900000000 0.259900000000
|
|
rms dE/dt= 3.2240E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 -0.000000000000 -0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05352537504762 0.05352537504762 0.05352537504762
|
|
2 1.40517626008863 1.40517626008863 1.40517626008863
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 5.5728935E-27 7.5901128E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.8656968E-25 3.9029926E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS1001_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1001, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364467904E+00
|
|
hartree : 5.97095313910897E-01
|
|
xc : -3.56480320114003E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847750168E+00
|
|
non_local_psp : 1.93578749294769E+00
|
|
total_energy : -8.74852102540755E+00
|
|
total_energy_eV : -2.38059363829646E+02
|
|
band_energy : 4.07197781767330E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 1002 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1002, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 992.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1001.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS992_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS1002_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.29E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.72E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1002, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 9.9000E-03, 9.9000E-03, 9.9000E-03, Si]
|
|
- [ 2.5990E-01, 2.5990E-01, 2.5990E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74164565
|
|
2 2.00000 1.74998592
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.136E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.009900000000 0.009900000000 0.009900000000
|
|
0.259900000000 0.259900000000 0.259900000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05352537504762 0.05352537504762 0.05352537504762
|
|
2 1.40517626008863 1.40517626008863 1.40517626008863
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS1002_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 1011 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1011, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1001.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS1001_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1011, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210254024 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210254025 -9.770E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210254024 2.842E-14 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 2.842E-14 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1011, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 2.842E-14, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380890E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380890E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380890E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.0000E-02, 1.0000E-02, 1.0000E-02, Si]
|
|
- [ 2.6000E-01, 2.6000E-01, 2.6000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 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 1.74162081
|
|
2 2.00000 1.75000519
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.010000000000 0.010000000000 0.010000000000
|
|
0.260000000000 0.260000000000 0.260000000000
|
|
rms dE/dt= 3.4466E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000000000000 -0.000000000000
|
|
2 0.000000000000 -0.000000000000 -0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05406603540164 0.05406603540164 0.05406603540164
|
|
2 1.40571692044265 1.40571692044265 1.40571692044265
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 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
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS1011_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1011, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364467111E+00
|
|
hartree : 5.97095313910418E-01
|
|
xc : -3.56480320113333E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847746664E+00
|
|
non_local_psp : 1.93578749291949E+00
|
|
total_energy : -8.74852102540243E+00
|
|
total_energy_eV : -2.38059363829506E+02
|
|
band_energy : 4.07197781772371E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380890E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380890E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380890E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329770E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329770E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329770E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 1012 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1012, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1002.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1011.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS1002_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS1012_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1012, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.0000E-02, 1.0000E-02, 1.0000E-02, Si]
|
|
- [ 2.6000E-01, 2.6000E-01, 2.6000E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74162081
|
|
2 2.00000 1.75000519
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.010000000000 0.010000000000 0.010000000000
|
|
0.260000000000 0.260000000000 0.260000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05406603540164 0.05406603540164 0.05406603540164
|
|
2 1.40571692044265 1.40571692044265 1.40571692044265
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS1012_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
================================================================================
|
|
== DATASET 1021 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1021, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 54, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+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, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1011.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS1011_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 108.000 108.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1021, }
|
|
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldfe: 1.00E-06, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.7485210253965 -8.749E+00 1.739E-13 3.409E-11
|
|
ETOT 2 -8.7485210253966 -7.816E-14 1.074E-19 9.750E-13
|
|
ETOT 3 -8.7485210253966 5.329E-15 2.491E-17 2.120E-14
|
|
|
|
At SCF step 3, etot is converged :
|
|
for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-06
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1021, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 5.329E-15, res2: 2.120E-14, residm: 2.491E-17, diffor: null, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -4.46380893E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -4.46380893E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -4.46380893E-05, ]
|
|
pressure_GPa: 1.3133E+00
|
|
xred :
|
|
- [ 1.0100E-02, 1.0100E-02, 1.0100E-02, Si]
|
|
- [ 2.6010E-01, 2.6010E-01, 2.6010E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.37338346E-27, -3.37338346E-27, 3.37338346E-27, ]
|
|
- [ -3.37338346E-27, 3.37338346E-27, -3.37338346E-27, ]
|
|
force_length_stats: {min: 5.84287155E-27, max: 5.84287155E-27, mean: 5.84287155E-27, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74159483
|
|
2 2.00000 1.75002336
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.049E-18; max= 24.906E-18
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.010100000000 0.010100000000 0.010100000000
|
|
0.260100000000 0.260100000000 0.260100000000
|
|
rms dE/dt= 3.4466E-26; max dE/dt= 3.4466E-26; dE/dt below (all hartree)
|
|
1 -0.000000000000 -0.000000000000 0.000000000000
|
|
2 -0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05460669575566 0.05460669575566 0.05460669575566
|
|
2 1.40625758079666 1.40625758079666 1.40625758079666
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.3733835E-27 3.3733835E-27 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.7346634E-25 1.7346634E-25 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS1021_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18141 Average Vxc (hartree)= -0.35164
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-0.12523 -0.03400 0.18141 0.18141 0.28714
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1021, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.18176364466277E+00
|
|
hartree : 5.97095313909927E-01
|
|
xc : -3.56480320112580E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : 8.60437873155177E-02
|
|
local_psp : -2.54858847742972E+00
|
|
non_local_psp : 1.93578749288973E+00
|
|
total_energy : -8.74852102539657E+00
|
|
total_energy_eV : -2.38059363829347E+02
|
|
band_energy : 4.07197781777817E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -4.46380893E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.46380893E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -4.46380893E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.3133E+00 GPa]
|
|
- sigma(1 1)= -1.31329771E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.31329771E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.31329771E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 1022 ================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1022, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
|
|
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1012.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1021.
|
|
|
|
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 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+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= 15 15 15
|
|
ecut(hartree)= 4.000 => boxcut(ratio)= 2.16336
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t34o_DS1012_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t34o_DS1022_EIG
|
|
Non-SCF case, kpt 1 ( 0.50000 0.00000 0.00000), residuals and eigenvalues=
|
|
7.75E-13 6.70E-13 5.09E-13 1.29E-13 2.32E-13 6.86E-13 9.30E-13 8.31E-13
|
|
-1.2523E-01 -3.4004E-02 1.8141E-01 1.8141E-01 2.8714E-01 3.4911E-01
|
|
3.4911E-01 4.9685E-01
|
|
Non-SCF case, kpt 2 ( 0.25000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.74E-13 1.56E-13 3.96E-13 3.73E-14 2.95E-13 2.22E-13 3.87E-13 3.32E-10
|
|
-1.8246E-01 8.2593E-02 1.9898E-01 1.9898E-01 3.0574E-01 3.5548E-01
|
|
3.5548E-01 4.7804E-01
|
|
Non-SCF case, kpt 3 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
|
|
2.43E-13 7.17E-13 3.52E-14 3.52E-14 1.57E-13 3.49E-14 3.49E-14 3.98E-13
|
|
-2.1271E-01 2.2952E-01 2.2952E-01 2.2952E-01 3.1715E-01 3.1715E-01
|
|
3.1715E-01 3.5024E-01
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1022, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.749E-13, diffor: 0.000E+00, }
|
|
etotal : -8.74852103E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.81414094E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 1.0100E-02, 1.0100E-02, 1.0100E-02, Si]
|
|
- [ 2.6010E-01, 2.6010E-01, 2.6010E-01, Si]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.74159483
|
|
2 2.00000 1.75002336
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.137E-14; max= 77.485E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.010100000000 0.010100000000 0.010100000000
|
|
0.260100000000 0.260100000000 0.260100000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.05460669575566 0.05460669575566 0.05460669575566
|
|
2 1.40625758079666 1.40625758079666 1.40625758079666
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t34o_DS1022_EIG
|
|
Eigenvalues ( eV ) for nkpt= 3 k points:
|
|
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord)
|
|
-3.40756 -0.92529 4.93653 4.93653 7.81338 9.49977 9.49977 13.51986
|
|
kpt# 2, nband= 8, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord)
|
|
-4.96496 2.24748 5.41461 5.41461 8.31963 9.67316 9.67316 13.00814
|
|
kpt# 3, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.78812 6.24544 6.24544 6.24544 8.62997 8.62997 8.62997 9.53044
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
chksymtnons 0
|
|
diemac 1.20000000E+01
|
|
ecut 4.00000000E+00 Hartree
|
|
enunit11 0
|
|
enunit12 1
|
|
enunit21 0
|
|
enunit22 1
|
|
enunit31 0
|
|
enunit32 1
|
|
enunit41 0
|
|
enunit42 1
|
|
enunit51 0
|
|
enunit52 1
|
|
enunit61 0
|
|
enunit62 1
|
|
enunit71 0
|
|
enunit72 1
|
|
enunit81 0
|
|
enunit82 1
|
|
enunit91 0
|
|
enunit92 1
|
|
enunit101 0
|
|
enunit102 1
|
|
enunit111 0
|
|
enunit112 1
|
|
enunit121 0
|
|
enunit122 1
|
|
enunit131 0
|
|
enunit132 1
|
|
enunit141 0
|
|
enunit142 1
|
|
enunit151 0
|
|
enunit152 1
|
|
enunit161 0
|
|
enunit162 1
|
|
enunit171 0
|
|
enunit172 1
|
|
enunit181 0
|
|
enunit182 1
|
|
enunit191 0
|
|
enunit192 1
|
|
enunit201 0
|
|
enunit202 1
|
|
enunit211 0
|
|
enunit212 1
|
|
enunit221 0
|
|
enunit222 1
|
|
enunit231 0
|
|
enunit232 1
|
|
enunit241 0
|
|
enunit242 1
|
|
enunit251 0
|
|
enunit252 1
|
|
enunit261 0
|
|
enunit262 1
|
|
enunit271 0
|
|
enunit272 1
|
|
enunit281 0
|
|
enunit282 1
|
|
enunit291 0
|
|
enunit292 1
|
|
enunit301 0
|
|
enunit302 1
|
|
enunit311 0
|
|
enunit312 1
|
|
enunit321 0
|
|
enunit322 1
|
|
enunit331 0
|
|
enunit332 1
|
|
enunit341 0
|
|
enunit342 1
|
|
enunit351 0
|
|
enunit352 1
|
|
enunit361 0
|
|
enunit362 1
|
|
enunit371 0
|
|
enunit372 1
|
|
enunit381 0
|
|
enunit382 1
|
|
enunit391 0
|
|
enunit392 1
|
|
enunit401 0
|
|
enunit402 1
|
|
enunit411 0
|
|
enunit412 1
|
|
enunit421 0
|
|
enunit422 1
|
|
enunit431 0
|
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|
|
getwfk882 -2
|
|
getwfk891 -2
|
|
getwfk892 -2
|
|
getwfk901 -2
|
|
getwfk902 -2
|
|
getwfk911 -2
|
|
getwfk912 -2
|
|
getwfk921 -2
|
|
getwfk922 -2
|
|
getwfk931 -2
|
|
getwfk932 -2
|
|
getwfk941 -2
|
|
getwfk942 -2
|
|
getwfk951 -2
|
|
getwfk952 -2
|
|
getwfk961 -2
|
|
getwfk962 -2
|
|
getwfk971 -2
|
|
getwfk972 -2
|
|
getwfk981 -2
|
|
getwfk982 -2
|
|
getwfk991 -2
|
|
getwfk992 -2
|
|
getwfk1001 -2
|
|
getwfk1002 -2
|
|
getwfk1011 -2
|
|
getwfk1012 -2
|
|
getwfk1021 -2
|
|
getwfk1022 -2
|
|
iscf11 7
|
|
iscf12 -2
|
|
iscf21 7
|
|
iscf22 -2
|
|
iscf31 7
|
|
iscf32 -2
|
|
iscf41 7
|
|
iscf42 -2
|
|
iscf51 7
|
|
iscf52 -2
|
|
iscf61 7
|
|
iscf62 -2
|
|
iscf71 7
|
|
iscf72 -2
|
|
iscf81 7
|
|
iscf82 -2
|
|
iscf91 7
|
|
iscf92 -2
|
|
iscf101 7
|
|
iscf102 -2
|
|
iscf111 7
|
|
iscf112 -2
|
|
iscf121 7
|
|
iscf122 -2
|
|
iscf131 7
|
|
iscf132 -2
|
|
iscf141 7
|
|
iscf142 -2
|
|
iscf151 7
|
|
iscf152 -2
|
|
iscf161 7
|
|
iscf162 -2
|
|
iscf171 7
|
|
iscf172 -2
|
|
iscf181 7
|
|
iscf182 -2
|
|
iscf191 7
|
|
iscf192 -2
|
|
iscf201 7
|
|
iscf202 -2
|
|
iscf211 7
|
|
iscf212 -2
|
|
iscf221 7
|
|
iscf222 -2
|
|
iscf231 7
|
|
iscf232 -2
|
|
iscf241 7
|
|
iscf242 -2
|
|
iscf251 7
|
|
iscf252 -2
|
|
iscf261 7
|
|
iscf262 -2
|
|
iscf271 7
|
|
iscf272 -2
|
|
iscf281 7
|
|
iscf282 -2
|
|
iscf291 7
|
|
iscf292 -2
|
|
iscf301 7
|
|
iscf302 -2
|
|
iscf311 7
|
|
iscf312 -2
|
|
iscf321 7
|
|
iscf322 -2
|
|
iscf331 7
|
|
iscf332 -2
|
|
iscf341 7
|
|
iscf342 -2
|
|
iscf351 7
|
|
iscf352 -2
|
|
iscf361 7
|
|
iscf362 -2
|
|
iscf371 7
|
|
iscf372 -2
|
|
iscf381 7
|
|
iscf382 -2
|
|
iscf391 7
|
|
iscf392 -2
|
|
iscf401 7
|
|
iscf402 -2
|
|
iscf411 7
|
|
iscf412 -2
|
|
iscf421 7
|
|
iscf422 -2
|
|
iscf431 7
|
|
iscf432 -2
|
|
iscf441 7
|
|
iscf442 -2
|
|
iscf451 7
|
|
iscf452 -2
|
|
iscf461 7
|
|
iscf462 -2
|
|
iscf471 7
|
|
iscf472 -2
|
|
iscf481 7
|
|
iscf482 -2
|
|
iscf491 7
|
|
iscf492 -2
|
|
iscf501 7
|
|
iscf502 -2
|
|
iscf511 7
|
|
iscf512 -2
|
|
iscf521 7
|
|
iscf522 -2
|
|
iscf531 7
|
|
iscf532 -2
|
|
iscf541 7
|
|
iscf542 -2
|
|
iscf551 7
|
|
iscf552 -2
|
|
iscf561 7
|
|
iscf562 -2
|
|
iscf571 7
|
|
iscf572 -2
|
|
iscf581 7
|
|
iscf582 -2
|
|
iscf591 7
|
|
iscf592 -2
|
|
iscf601 7
|
|
iscf602 -2
|
|
iscf611 7
|
|
iscf612 -2
|
|
iscf621 7
|
|
iscf622 -2
|
|
iscf631 7
|
|
iscf632 -2
|
|
iscf641 7
|
|
iscf642 -2
|
|
iscf651 7
|
|
iscf652 -2
|
|
iscf661 7
|
|
iscf662 -2
|
|
iscf671 7
|
|
iscf672 -2
|
|
iscf681 7
|
|
iscf682 -2
|
|
iscf691 7
|
|
iscf692 -2
|
|
iscf701 7
|
|
iscf702 -2
|
|
iscf711 7
|
|
iscf712 -2
|
|
iscf721 7
|
|
iscf722 -2
|
|
iscf731 7
|
|
iscf732 -2
|
|
iscf741 7
|
|
iscf742 -2
|
|
iscf751 7
|
|
iscf752 -2
|
|
iscf761 7
|
|
iscf762 -2
|
|
iscf771 7
|
|
iscf772 -2
|
|
iscf781 7
|
|
iscf782 -2
|
|
iscf791 7
|
|
iscf792 -2
|
|
iscf801 7
|
|
iscf802 -2
|
|
iscf811 7
|
|
iscf812 -2
|
|
iscf821 7
|
|
iscf822 -2
|
|
iscf831 7
|
|
iscf832 -2
|
|
iscf841 7
|
|
iscf842 -2
|
|
iscf851 7
|
|
iscf852 -2
|
|
iscf861 7
|
|
iscf862 -2
|
|
iscf871 7
|
|
iscf872 -2
|
|
iscf881 7
|
|
iscf882 -2
|
|
iscf891 7
|
|
iscf892 -2
|
|
iscf901 7
|
|
iscf902 -2
|
|
iscf911 7
|
|
iscf912 -2
|
|
iscf921 7
|
|
iscf922 -2
|
|
iscf931 7
|
|
iscf932 -2
|
|
iscf941 7
|
|
iscf942 -2
|
|
iscf951 7
|
|
iscf952 -2
|
|
iscf961 7
|
|
iscf962 -2
|
|
iscf971 7
|
|
iscf972 -2
|
|
iscf981 7
|
|
iscf982 -2
|
|
iscf991 7
|
|
iscf992 -2
|
|
iscf1001 7
|
|
iscf1002 -2
|
|
iscf1011 7
|
|
iscf1012 -2
|
|
iscf1021 7
|
|
iscf1022 -2
|
|
istwfk11 3
|
|
istwfk12 3 0 2
|
|
istwfk21 3
|
|
istwfk22 3 0 2
|
|
istwfk31 3
|
|
istwfk32 3 0 2
|
|
istwfk41 3
|
|
istwfk42 3 0 2
|
|
istwfk51 3
|
|
istwfk52 3 0 2
|
|
istwfk61 3
|
|
istwfk62 3 0 2
|
|
istwfk71 3
|
|
istwfk72 3 0 2
|
|
istwfk81 3
|
|
istwfk82 3 0 2
|
|
istwfk91 3
|
|
istwfk92 3 0 2
|
|
istwfk101 3
|
|
istwfk102 3 0 2
|
|
istwfk111 3
|
|
istwfk112 3 0 2
|
|
istwfk121 3
|
|
istwfk122 3 0 2
|
|
istwfk131 3
|
|
istwfk132 3 0 2
|
|
istwfk141 3
|
|
istwfk142 3 0 2
|
|
istwfk151 3
|
|
istwfk152 3 0 2
|
|
istwfk161 3
|
|
istwfk162 3 0 2
|
|
istwfk171 3
|
|
istwfk172 3 0 2
|
|
istwfk181 3
|
|
istwfk182 3 0 2
|
|
istwfk191 3
|
|
istwfk192 3 0 2
|
|
istwfk201 3
|
|
istwfk202 3 0 2
|
|
istwfk211 3
|
|
istwfk212 3 0 2
|
|
istwfk221 3
|
|
istwfk222 3 0 2
|
|
istwfk231 3
|
|
istwfk232 3 0 2
|
|
istwfk241 3
|
|
istwfk242 3 0 2
|
|
istwfk251 3
|
|
istwfk252 3 0 2
|
|
istwfk261 3
|
|
istwfk262 3 0 2
|
|
istwfk271 3
|
|
istwfk272 3 0 2
|
|
istwfk281 3
|
|
istwfk282 3 0 2
|
|
istwfk291 3
|
|
istwfk292 3 0 2
|
|
istwfk301 3
|
|
istwfk302 3 0 2
|
|
istwfk311 3
|
|
istwfk312 3 0 2
|
|
istwfk321 3
|
|
istwfk322 3 0 2
|
|
istwfk331 3
|
|
istwfk332 3 0 2
|
|
istwfk341 3
|
|
istwfk342 3 0 2
|
|
istwfk351 3
|
|
istwfk352 3 0 2
|
|
istwfk361 3
|
|
istwfk362 3 0 2
|
|
istwfk371 3
|
|
istwfk372 3 0 2
|
|
istwfk381 3
|
|
istwfk382 3 0 2
|
|
istwfk391 3
|
|
istwfk392 3 0 2
|
|
istwfk401 3
|
|
istwfk402 3 0 2
|
|
istwfk411 3
|
|
istwfk412 3 0 2
|
|
istwfk421 3
|
|
istwfk422 3 0 2
|
|
istwfk431 3
|
|
istwfk432 3 0 2
|
|
istwfk441 3
|
|
istwfk442 3 0 2
|
|
istwfk451 3
|
|
istwfk452 3 0 2
|
|
istwfk461 3
|
|
istwfk462 3 0 2
|
|
istwfk471 3
|
|
istwfk472 3 0 2
|
|
istwfk481 3
|
|
istwfk482 3 0 2
|
|
istwfk491 3
|
|
istwfk492 3 0 2
|
|
istwfk501 3
|
|
istwfk502 3 0 2
|
|
istwfk511 3
|
|
istwfk512 3 0 2
|
|
istwfk521 3
|
|
istwfk522 3 0 2
|
|
istwfk531 3
|
|
istwfk532 3 0 2
|
|
istwfk541 3
|
|
istwfk542 3 0 2
|
|
istwfk551 3
|
|
istwfk552 3 0 2
|
|
istwfk561 3
|
|
istwfk562 3 0 2
|
|
istwfk571 3
|
|
istwfk572 3 0 2
|
|
istwfk581 3
|
|
istwfk582 3 0 2
|
|
istwfk591 3
|
|
istwfk592 3 0 2
|
|
istwfk601 3
|
|
istwfk602 3 0 2
|
|
istwfk611 3
|
|
istwfk612 3 0 2
|
|
istwfk621 3
|
|
istwfk622 3 0 2
|
|
istwfk631 3
|
|
istwfk632 3 0 2
|
|
istwfk641 3
|
|
istwfk642 3 0 2
|
|
istwfk651 3
|
|
istwfk652 3 0 2
|
|
istwfk661 3
|
|
istwfk662 3 0 2
|
|
istwfk671 3
|
|
istwfk672 3 0 2
|
|
istwfk681 3
|
|
istwfk682 3 0 2
|
|
istwfk691 3
|
|
istwfk692 3 0 2
|
|
istwfk701 3
|
|
istwfk702 3 0 2
|
|
istwfk711 3
|
|
istwfk712 3 0 2
|
|
istwfk721 3
|
|
istwfk722 3 0 2
|
|
istwfk731 3
|
|
istwfk732 3 0 2
|
|
istwfk741 3
|
|
istwfk742 3 0 2
|
|
istwfk751 3
|
|
istwfk752 3 0 2
|
|
istwfk761 3
|
|
istwfk762 3 0 2
|
|
istwfk771 3
|
|
istwfk772 3 0 2
|
|
istwfk781 3
|
|
istwfk782 3 0 2
|
|
istwfk791 3
|
|
istwfk792 3 0 2
|
|
istwfk801 3
|
|
istwfk802 3 0 2
|
|
istwfk811 3
|
|
istwfk812 3 0 2
|
|
istwfk821 3
|
|
istwfk822 3 0 2
|
|
istwfk831 3
|
|
istwfk832 3 0 2
|
|
istwfk841 3
|
|
istwfk842 3 0 2
|
|
istwfk851 3
|
|
istwfk852 3 0 2
|
|
istwfk861 3
|
|
istwfk862 3 0 2
|
|
istwfk871 3
|
|
istwfk872 3 0 2
|
|
istwfk881 3
|
|
istwfk882 3 0 2
|
|
istwfk891 3
|
|
istwfk892 3 0 2
|
|
istwfk901 3
|
|
istwfk902 3 0 2
|
|
istwfk911 3
|
|
istwfk912 3 0 2
|
|
istwfk921 3
|
|
istwfk922 3 0 2
|
|
istwfk931 3
|
|
istwfk932 3 0 2
|
|
istwfk941 3
|
|
istwfk942 3 0 2
|
|
istwfk951 3
|
|
istwfk952 3 0 2
|
|
istwfk961 3
|
|
istwfk962 3 0 2
|
|
istwfk971 3
|
|
istwfk972 3 0 2
|
|
istwfk981 3
|
|
istwfk982 3 0 2
|
|
istwfk991 3
|
|
istwfk992 3 0 2
|
|
istwfk1001 3
|
|
istwfk1002 3 0 2
|
|
istwfk1011 3
|
|
istwfk1012 3 0 2
|
|
istwfk1021 3
|
|
istwfk1022 3 0 2
|
|
jdtset 11 12 21 22 31 32 41 42 51 52
|
|
61 62 71 72 81 82 91 92 101 102
|
|
111 112 121 122 131 132 141 142 151 152
|
|
161 162 171 172 181 182 191 192 201 202
|
|
211 212 221 222 231 232 241 242 251 252
|
|
261 262 271 272 281 282 291 292 301 302
|
|
311 312 321 322 331 332 341 342 351 352
|
|
361 362 371 372 381 382 391 392 401 402
|
|
411 412 421 422 431 432 441 442 451 452
|
|
461 462 471 472 481 482 491 492 501 502
|
|
511 512 521 522 531 532 541 542 551 552
|
|
561 562 571 572 581 582 591 592 601 602
|
|
611 612 621 622 631 632 641 642 651 652
|
|
661 662 671 672 681 682 691 692 701 702
|
|
711 712 721 722 731 732 741 742 751 752
|
|
761 762 771 772 781 782 791 792 801 802
|
|
811 812 821 822 831 832 841 842 851 852
|
|
861 862 871 872 881 882 891 892 901 902
|
|
911 912 921 922 931 932 941 942 951 952
|
|
961 962 971 972 981 982 991 992 1001 1002
|
|
1011 1012 1021 1022
|
|
kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt21 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt22 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt31 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt32 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt41 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt51 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt52 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt61 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt62 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt71 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt72 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt81 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt82 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt91 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt92 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt101 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt102 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt111 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt112 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt121 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt122 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt131 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt132 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt141 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt142 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt151 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt152 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt161 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt162 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt171 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt172 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt181 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt182 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt191 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt192 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt201 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt202 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt211 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt212 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt221 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt222 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt231 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt232 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt241 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt242 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt251 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt252 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt261 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt262 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt271 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt272 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt281 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt282 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt291 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt292 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt301 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt302 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt311 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt312 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt321 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt322 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt331 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt332 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt341 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt342 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt351 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt352 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt361 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt362 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt371 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt372 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt381 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt382 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt391 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt392 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt401 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt402 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt411 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt412 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt421 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt422 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt431 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt432 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt441 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt442 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt451 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt452 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt461 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt462 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt471 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt472 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt481 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt482 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt491 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt492 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt501 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt502 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt511 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt512 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt521 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt522 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt531 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt532 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt541 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt542 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt551 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt552 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt561 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt562 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt571 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt572 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt581 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt582 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt591 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt592 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt601 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt602 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt611 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt612 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt621 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt622 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt631 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt632 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt641 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt642 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt651 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt652 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt661 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt662 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt671 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt672 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt681 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt682 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt691 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt692 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt701 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt702 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt711 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt712 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt721 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt722 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt731 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt732 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt741 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt742 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt751 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt752 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt761 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt762 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt771 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt772 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt781 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt782 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt791 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt792 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt801 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt802 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt811 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt812 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt821 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt822 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt831 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt832 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt841 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt842 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt851 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt852 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt861 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt862 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt871 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt872 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt881 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt882 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt891 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt892 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kpt901 5.00000000E-01 0.00000000E+00 0.00000000E+00
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kpt902 5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt911 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt912 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt921 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt922 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt931 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt932 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt941 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt942 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt951 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt952 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt961 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt962 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt971 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt972 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt981 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt982 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt991 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt992 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt1001 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt1002 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt1011 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt1012 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kpt1021 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt1022 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptopt11 1
|
|
kptopt12 -1
|
|
kptopt21 1
|
|
kptopt22 -1
|
|
kptopt31 1
|
|
kptopt32 -1
|
|
kptopt41 1
|
|
kptopt42 -1
|
|
kptopt51 1
|
|
kptopt52 -1
|
|
kptopt61 1
|
|
kptopt62 -1
|
|
kptopt71 1
|
|
kptopt72 -1
|
|
kptopt81 1
|
|
kptopt82 -1
|
|
kptopt91 1
|
|
kptopt92 -1
|
|
kptopt101 1
|
|
kptopt102 -1
|
|
kptopt111 1
|
|
kptopt112 -1
|
|
kptopt121 1
|
|
kptopt122 -1
|
|
kptopt131 1
|
|
kptopt132 -1
|
|
kptopt141 1
|
|
kptopt142 -1
|
|
kptopt151 1
|
|
kptopt152 -1
|
|
kptopt161 1
|
|
kptopt162 -1
|
|
kptopt171 1
|
|
kptopt172 -1
|
|
kptopt181 1
|
|
kptopt182 -1
|
|
kptopt191 1
|
|
kptopt192 -1
|
|
kptopt201 1
|
|
kptopt202 -1
|
|
kptopt211 1
|
|
kptopt212 -1
|
|
kptopt221 1
|
|
kptopt222 -1
|
|
kptopt231 1
|
|
kptopt232 -1
|
|
kptopt241 1
|
|
kptopt242 -1
|
|
kptopt251 1
|
|
kptopt252 -1
|
|
kptopt261 1
|
|
kptopt262 -1
|
|
kptopt271 1
|
|
kptopt272 -1
|
|
kptopt281 1
|
|
kptopt282 -1
|
|
kptopt291 1
|
|
kptopt292 -1
|
|
kptopt301 1
|
|
kptopt302 -1
|
|
kptopt311 1
|
|
kptopt312 -1
|
|
kptopt321 1
|
|
kptopt322 -1
|
|
kptopt331 1
|
|
kptopt332 -1
|
|
kptopt341 1
|
|
kptopt342 -1
|
|
kptopt351 1
|
|
kptopt352 -1
|
|
kptopt361 1
|
|
kptopt362 -1
|
|
kptopt371 1
|
|
kptopt372 -1
|
|
kptopt381 1
|
|
kptopt382 -1
|
|
kptopt391 1
|
|
kptopt392 -1
|
|
kptopt401 1
|
|
kptopt402 -1
|
|
kptopt411 1
|
|
kptopt412 -1
|
|
kptopt421 1
|
|
kptopt422 -1
|
|
kptopt431 1
|
|
kptopt432 -1
|
|
kptopt441 1
|
|
kptopt442 -1
|
|
kptopt451 1
|
|
kptopt452 -1
|
|
kptopt461 1
|
|
kptopt462 -1
|
|
kptopt471 1
|
|
kptopt472 -1
|
|
kptopt481 1
|
|
kptopt482 -1
|
|
kptopt491 1
|
|
kptopt492 -1
|
|
kptopt501 1
|
|
kptopt502 -1
|
|
kptopt511 1
|
|
kptopt512 -1
|
|
kptopt521 1
|
|
kptopt522 -1
|
|
kptopt531 1
|
|
kptopt532 -1
|
|
kptopt541 1
|
|
kptopt542 -1
|
|
kptopt551 1
|
|
kptopt552 -1
|
|
kptopt561 1
|
|
kptopt562 -1
|
|
kptopt571 1
|
|
kptopt572 -1
|
|
kptopt581 1
|
|
kptopt582 -1
|
|
kptopt591 1
|
|
kptopt592 -1
|
|
kptopt601 1
|
|
kptopt602 -1
|
|
kptopt611 1
|
|
kptopt612 -1
|
|
kptopt621 1
|
|
kptopt622 -1
|
|
kptopt631 1
|
|
kptopt632 -1
|
|
kptopt641 1
|
|
kptopt642 -1
|
|
kptopt651 1
|
|
kptopt652 -1
|
|
kptopt661 1
|
|
kptopt662 -1
|
|
kptopt671 1
|
|
kptopt672 -1
|
|
kptopt681 1
|
|
kptopt682 -1
|
|
kptopt691 1
|
|
kptopt692 -1
|
|
kptopt701 1
|
|
kptopt702 -1
|
|
kptopt711 1
|
|
kptopt712 -1
|
|
kptopt721 1
|
|
kptopt722 -1
|
|
kptopt731 1
|
|
kptopt732 -1
|
|
kptopt741 1
|
|
kptopt742 -1
|
|
kptopt751 1
|
|
kptopt752 -1
|
|
kptopt761 1
|
|
kptopt762 -1
|
|
kptopt771 1
|
|
kptopt772 -1
|
|
kptopt781 1
|
|
kptopt782 -1
|
|
kptopt791 1
|
|
kptopt792 -1
|
|
kptopt801 1
|
|
kptopt802 -1
|
|
kptopt811 1
|
|
kptopt812 -1
|
|
kptopt821 1
|
|
kptopt822 -1
|
|
kptopt831 1
|
|
kptopt832 -1
|
|
kptopt841 1
|
|
kptopt842 -1
|
|
kptopt851 1
|
|
kptopt852 -1
|
|
kptopt861 1
|
|
kptopt862 -1
|
|
kptopt871 1
|
|
kptopt872 -1
|
|
kptopt881 1
|
|
kptopt882 -1
|
|
kptopt891 1
|
|
kptopt892 -1
|
|
kptopt901 1
|
|
kptopt902 -1
|
|
kptopt911 1
|
|
kptopt912 -1
|
|
kptopt921 1
|
|
kptopt922 -1
|
|
kptopt931 1
|
|
kptopt932 -1
|
|
kptopt941 1
|
|
kptopt942 -1
|
|
kptopt951 1
|
|
kptopt952 -1
|
|
kptopt961 1
|
|
kptopt962 -1
|
|
kptopt971 1
|
|
kptopt972 -1
|
|
kptopt981 1
|
|
kptopt982 -1
|
|
kptopt991 1
|
|
kptopt992 -1
|
|
kptopt1001 1
|
|
kptopt1002 -1
|
|
kptopt1011 1
|
|
kptopt1012 -1
|
|
kptopt1021 1
|
|
kptopt1022 -1
|
|
kptrlatt 1 -1 1 -1 1 1 -1 -1 1
|
|
kptrlen11 1.02170000E+01
|
|
kptrlen12 3.00000000E+01
|
|
kptrlen21 1.02170000E+01
|
|
kptrlen22 3.00000000E+01
|
|
kptrlen31 1.02170000E+01
|
|
kptrlen32 3.00000000E+01
|
|
kptrlen41 1.02170000E+01
|
|
kptrlen42 3.00000000E+01
|
|
kptrlen51 1.02170000E+01
|
|
kptrlen52 3.00000000E+01
|
|
kptrlen61 1.02170000E+01
|
|
kptrlen62 3.00000000E+01
|
|
kptrlen71 1.02170000E+01
|
|
kptrlen72 3.00000000E+01
|
|
kptrlen81 1.02170000E+01
|
|
kptrlen82 3.00000000E+01
|
|
kptrlen91 1.02170000E+01
|
|
kptrlen92 3.00000000E+01
|
|
kptrlen101 1.02170000E+01
|
|
kptrlen102 3.00000000E+01
|
|
kptrlen111 1.02170000E+01
|
|
kptrlen112 3.00000000E+01
|
|
kptrlen121 1.02170000E+01
|
|
kptrlen122 3.00000000E+01
|
|
kptrlen131 1.02170000E+01
|
|
kptrlen132 3.00000000E+01
|
|
kptrlen141 1.02170000E+01
|
|
kptrlen142 3.00000000E+01
|
|
kptrlen151 1.02170000E+01
|
|
kptrlen152 3.00000000E+01
|
|
kptrlen161 1.02170000E+01
|
|
kptrlen162 3.00000000E+01
|
|
kptrlen171 1.02170000E+01
|
|
kptrlen172 3.00000000E+01
|
|
kptrlen181 1.02170000E+01
|
|
kptrlen182 3.00000000E+01
|
|
kptrlen191 1.02170000E+01
|
|
kptrlen192 3.00000000E+01
|
|
kptrlen201 1.02170000E+01
|
|
kptrlen202 3.00000000E+01
|
|
kptrlen211 1.02170000E+01
|
|
kptrlen212 3.00000000E+01
|
|
kptrlen221 1.02170000E+01
|
|
kptrlen222 3.00000000E+01
|
|
kptrlen231 1.02170000E+01
|
|
kptrlen232 3.00000000E+01
|
|
kptrlen241 1.02170000E+01
|
|
kptrlen242 3.00000000E+01
|
|
kptrlen251 1.02170000E+01
|
|
kptrlen252 3.00000000E+01
|
|
kptrlen261 1.02170000E+01
|
|
kptrlen262 3.00000000E+01
|
|
kptrlen271 1.02170000E+01
|
|
kptrlen272 3.00000000E+01
|
|
kptrlen281 1.02170000E+01
|
|
kptrlen282 3.00000000E+01
|
|
kptrlen291 1.02170000E+01
|
|
kptrlen292 3.00000000E+01
|
|
kptrlen301 1.02170000E+01
|
|
kptrlen302 3.00000000E+01
|
|
kptrlen311 1.02170000E+01
|
|
kptrlen312 3.00000000E+01
|
|
kptrlen321 1.02170000E+01
|
|
kptrlen322 3.00000000E+01
|
|
kptrlen331 1.02170000E+01
|
|
kptrlen332 3.00000000E+01
|
|
kptrlen341 1.02170000E+01
|
|
kptrlen342 3.00000000E+01
|
|
kptrlen351 1.02170000E+01
|
|
kptrlen352 3.00000000E+01
|
|
kptrlen361 1.02170000E+01
|
|
kptrlen362 3.00000000E+01
|
|
kptrlen371 1.02170000E+01
|
|
kptrlen372 3.00000000E+01
|
|
kptrlen381 1.02170000E+01
|
|
kptrlen382 3.00000000E+01
|
|
kptrlen391 1.02170000E+01
|
|
kptrlen392 3.00000000E+01
|
|
kptrlen401 1.02170000E+01
|
|
kptrlen402 3.00000000E+01
|
|
kptrlen411 1.02170000E+01
|
|
kptrlen412 3.00000000E+01
|
|
kptrlen421 1.02170000E+01
|
|
kptrlen422 3.00000000E+01
|
|
kptrlen431 1.02170000E+01
|
|
kptrlen432 3.00000000E+01
|
|
kptrlen441 1.02170000E+01
|
|
kptrlen442 3.00000000E+01
|
|
kptrlen451 1.02170000E+01
|
|
kptrlen452 3.00000000E+01
|
|
kptrlen461 1.02170000E+01
|
|
kptrlen462 3.00000000E+01
|
|
kptrlen471 1.02170000E+01
|
|
kptrlen472 3.00000000E+01
|
|
kptrlen481 1.02170000E+01
|
|
kptrlen482 3.00000000E+01
|
|
kptrlen491 1.02170000E+01
|
|
kptrlen492 3.00000000E+01
|
|
kptrlen501 1.02170000E+01
|
|
kptrlen502 3.00000000E+01
|
|
kptrlen511 1.02170000E+01
|
|
kptrlen512 3.00000000E+01
|
|
kptrlen521 1.02170000E+01
|
|
kptrlen522 3.00000000E+01
|
|
kptrlen531 1.02170000E+01
|
|
kptrlen532 3.00000000E+01
|
|
kptrlen541 1.02170000E+01
|
|
kptrlen542 3.00000000E+01
|
|
kptrlen551 1.02170000E+01
|
|
kptrlen552 3.00000000E+01
|
|
kptrlen561 1.02170000E+01
|
|
kptrlen562 3.00000000E+01
|
|
kptrlen571 1.02170000E+01
|
|
kptrlen572 3.00000000E+01
|
|
kptrlen581 1.02170000E+01
|
|
kptrlen582 3.00000000E+01
|
|
kptrlen591 1.02170000E+01
|
|
kptrlen592 3.00000000E+01
|
|
kptrlen601 1.02170000E+01
|
|
kptrlen602 3.00000000E+01
|
|
kptrlen611 1.02170000E+01
|
|
kptrlen612 3.00000000E+01
|
|
kptrlen621 1.02170000E+01
|
|
kptrlen622 3.00000000E+01
|
|
kptrlen631 1.02170000E+01
|
|
kptrlen632 3.00000000E+01
|
|
kptrlen641 1.02170000E+01
|
|
kptrlen642 3.00000000E+01
|
|
kptrlen651 1.02170000E+01
|
|
kptrlen652 3.00000000E+01
|
|
kptrlen661 1.02170000E+01
|
|
kptrlen662 3.00000000E+01
|
|
kptrlen671 1.02170000E+01
|
|
kptrlen672 3.00000000E+01
|
|
kptrlen681 1.02170000E+01
|
|
kptrlen682 3.00000000E+01
|
|
kptrlen691 1.02170000E+01
|
|
kptrlen692 3.00000000E+01
|
|
kptrlen701 1.02170000E+01
|
|
kptrlen702 3.00000000E+01
|
|
kptrlen711 1.02170000E+01
|
|
kptrlen712 3.00000000E+01
|
|
kptrlen721 1.02170000E+01
|
|
kptrlen722 3.00000000E+01
|
|
kptrlen731 1.02170000E+01
|
|
kptrlen732 3.00000000E+01
|
|
kptrlen741 1.02170000E+01
|
|
kptrlen742 3.00000000E+01
|
|
kptrlen751 1.02170000E+01
|
|
kptrlen752 3.00000000E+01
|
|
kptrlen761 1.02170000E+01
|
|
kptrlen762 3.00000000E+01
|
|
kptrlen771 1.02170000E+01
|
|
kptrlen772 3.00000000E+01
|
|
kptrlen781 1.02170000E+01
|
|
kptrlen782 3.00000000E+01
|
|
kptrlen791 1.02170000E+01
|
|
kptrlen792 3.00000000E+01
|
|
kptrlen801 1.02170000E+01
|
|
kptrlen802 3.00000000E+01
|
|
kptrlen811 1.02170000E+01
|
|
kptrlen812 3.00000000E+01
|
|
kptrlen821 1.02170000E+01
|
|
kptrlen822 3.00000000E+01
|
|
kptrlen831 1.02170000E+01
|
|
kptrlen832 3.00000000E+01
|
|
kptrlen841 1.02170000E+01
|
|
kptrlen842 3.00000000E+01
|
|
kptrlen851 1.02170000E+01
|
|
kptrlen852 3.00000000E+01
|
|
kptrlen861 1.02170000E+01
|
|
kptrlen862 3.00000000E+01
|
|
kptrlen871 1.02170000E+01
|
|
kptrlen872 3.00000000E+01
|
|
kptrlen881 1.02170000E+01
|
|
kptrlen882 3.00000000E+01
|
|
kptrlen891 1.02170000E+01
|
|
kptrlen892 3.00000000E+01
|
|
kptrlen901 1.02170000E+01
|
|
kptrlen902 3.00000000E+01
|
|
kptrlen911 1.02170000E+01
|
|
kptrlen912 3.00000000E+01
|
|
kptrlen921 1.02170000E+01
|
|
kptrlen922 3.00000000E+01
|
|
kptrlen931 1.02170000E+01
|
|
kptrlen932 3.00000000E+01
|
|
kptrlen941 1.02170000E+01
|
|
kptrlen942 3.00000000E+01
|
|
kptrlen951 1.02170000E+01
|
|
kptrlen952 3.00000000E+01
|
|
kptrlen961 1.02170000E+01
|
|
kptrlen962 3.00000000E+01
|
|
kptrlen971 1.02170000E+01
|
|
kptrlen972 3.00000000E+01
|
|
kptrlen981 1.02170000E+01
|
|
kptrlen982 3.00000000E+01
|
|
kptrlen991 1.02170000E+01
|
|
kptrlen992 3.00000000E+01
|
|
kptrlen1001 1.02170000E+01
|
|
kptrlen1002 3.00000000E+01
|
|
kptrlen1011 1.02170000E+01
|
|
kptrlen1012 3.00000000E+01
|
|
kptrlen1021 1.02170000E+01
|
|
kptrlen1022 3.00000000E+01
|
|
P mkmem11 1
|
|
P mkmem12 3
|
|
P mkmem21 1
|
|
P mkmem22 3
|
|
P mkmem31 1
|
|
P mkmem32 3
|
|
P mkmem41 1
|
|
P mkmem42 3
|
|
P mkmem51 1
|
|
P mkmem52 3
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tnons512 0.0000000 0.0000000 0.0000000 0.2600000 0.2600000 0.2600000
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0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000
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0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000
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0.0000000 0.0200000 0.0000000 0.2600000 0.2400000 0.2600000
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0.0000000 0.0000000 0.0200000 0.2600000 0.2600000 0.2400000
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0.0200000 0.0000000 0.0000000 0.2400000 0.2600000 0.2600000
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tnons521 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000
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0.0000000 0.0204000 0.0000000 0.2602000 0.2398000 0.2602000
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0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000
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0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000
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0.0000000 0.0000000 0.0204000 0.2602000 0.2602000 0.2398000
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0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000
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tnons522 0.0000000 0.0000000 0.0000000 0.2602000 0.2602000 0.2602000
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0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000
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0.0204000 0.0000000 0.0000000 0.2398000 0.2602000 0.2602000
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tnons531 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000
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tnons532 0.0000000 0.0000000 0.0000000 0.2604000 0.2604000 0.2604000
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tnons541 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000
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tnons542 0.0000000 0.0000000 0.0000000 0.2606000 0.2606000 0.2606000
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tnons551 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000
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0.0000000 0.0216000 0.0000000 0.2608000 0.2392000 0.2608000
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0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000
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0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000
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0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000
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tnons552 0.0000000 0.0000000 0.0000000 0.2608000 0.2608000 0.2608000
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0.0216000 0.0000000 0.0000000 0.2392000 0.2608000 0.2608000
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tnons561 0.0000000 0.0000000 0.0000000 0.2610000 0.2610000 0.2610000
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0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000
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tnons1002 0.0000000 0.0000000 0.0000000 0.2698000 0.2698000 0.2698000
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0.0396000 0.0000000 0.0000000 0.2302000 0.2698000 0.2698000
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tnons1011 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000
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0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000
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tnons1012 0.0000000 0.0000000 0.0000000 0.2700000 0.2700000 0.2700000
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0.0000000 0.0000000 0.0400000 0.2700000 0.2700000 0.2300000
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0.0400000 0.0000000 0.0000000 0.2300000 0.2700000 0.2700000
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tnons1021 0.0000000 0.0000000 0.0000000 0.2702000 0.2702000 0.2702000
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0.0000000 0.0404000 0.0000000 0.2702000 0.2298000 0.2702000
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toldfe11 1.00000000E-06 Hartree
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toldfe12 0.00000000E+00 Hartree
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toldfe21 1.00000000E-06 Hartree
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toldfe22 0.00000000E+00 Hartree
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toldfe31 1.00000000E-06 Hartree
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toldfe32 0.00000000E+00 Hartree
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toldfe41 1.00000000E-06 Hartree
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toldfe42 0.00000000E+00 Hartree
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toldfe51 1.00000000E-06 Hartree
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toldfe52 0.00000000E+00 Hartree
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toldfe61 1.00000000E-06 Hartree
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toldfe62 0.00000000E+00 Hartree
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toldfe71 1.00000000E-06 Hartree
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toldfe72 0.00000000E+00 Hartree
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toldfe81 1.00000000E-06 Hartree
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toldfe82 0.00000000E+00 Hartree
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toldfe91 1.00000000E-06 Hartree
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toldfe92 0.00000000E+00 Hartree
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toldfe101 1.00000000E-06 Hartree
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toldfe111 1.00000000E-06 Hartree
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toldfe112 0.00000000E+00 Hartree
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toldfe121 1.00000000E-06 Hartree
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toldfe122 0.00000000E+00 Hartree
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toldfe131 1.00000000E-06 Hartree
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toldfe132 0.00000000E+00 Hartree
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toldfe141 1.00000000E-06 Hartree
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toldfe142 0.00000000E+00 Hartree
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toldfe151 1.00000000E-06 Hartree
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toldfe152 0.00000000E+00 Hartree
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toldfe161 1.00000000E-06 Hartree
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toldfe162 0.00000000E+00 Hartree
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toldfe171 1.00000000E-06 Hartree
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toldfe172 0.00000000E+00 Hartree
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toldfe181 1.00000000E-06 Hartree
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toldfe182 0.00000000E+00 Hartree
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toldfe191 1.00000000E-06 Hartree
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toldfe192 0.00000000E+00 Hartree
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toldfe201 1.00000000E-06 Hartree
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toldfe202 0.00000000E+00 Hartree
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toldfe211 1.00000000E-06 Hartree
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toldfe212 0.00000000E+00 Hartree
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toldfe221 1.00000000E-06 Hartree
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toldfe222 0.00000000E+00 Hartree
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toldfe231 1.00000000E-06 Hartree
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toldfe232 0.00000000E+00 Hartree
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toldfe241 1.00000000E-06 Hartree
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toldfe242 0.00000000E+00 Hartree
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toldfe251 1.00000000E-06 Hartree
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toldfe252 0.00000000E+00 Hartree
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toldfe261 1.00000000E-06 Hartree
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toldfe262 0.00000000E+00 Hartree
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toldfe271 1.00000000E-06 Hartree
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toldfe272 0.00000000E+00 Hartree
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toldfe281 1.00000000E-06 Hartree
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toldfe282 0.00000000E+00 Hartree
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toldfe291 1.00000000E-06 Hartree
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toldfe292 0.00000000E+00 Hartree
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toldfe301 1.00000000E-06 Hartree
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toldfe302 0.00000000E+00 Hartree
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toldfe311 1.00000000E-06 Hartree
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toldfe312 0.00000000E+00 Hartree
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toldfe321 1.00000000E-06 Hartree
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toldfe322 0.00000000E+00 Hartree
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toldfe331 1.00000000E-06 Hartree
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toldfe332 0.00000000E+00 Hartree
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toldfe341 1.00000000E-06 Hartree
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toldfe342 0.00000000E+00 Hartree
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toldfe351 1.00000000E-06 Hartree
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toldfe352 0.00000000E+00 Hartree
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toldfe361 1.00000000E-06 Hartree
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toldfe362 0.00000000E+00 Hartree
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toldfe371 1.00000000E-06 Hartree
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toldfe372 0.00000000E+00 Hartree
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toldfe381 1.00000000E-06 Hartree
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toldfe382 0.00000000E+00 Hartree
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toldfe391 1.00000000E-06 Hartree
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toldfe392 0.00000000E+00 Hartree
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toldfe401 1.00000000E-06 Hartree
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toldfe402 0.00000000E+00 Hartree
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toldfe411 1.00000000E-06 Hartree
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toldfe421 1.00000000E-06 Hartree
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toldfe422 0.00000000E+00 Hartree
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toldfe432 0.00000000E+00 Hartree
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toldfe442 0.00000000E+00 Hartree
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toldfe451 1.00000000E-06 Hartree
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toldfe452 0.00000000E+00 Hartree
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toldfe461 1.00000000E-06 Hartree
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toldfe462 0.00000000E+00 Hartree
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toldfe471 1.00000000E-06 Hartree
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toldfe472 0.00000000E+00 Hartree
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toldfe481 1.00000000E-06 Hartree
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toldfe482 0.00000000E+00 Hartree
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toldfe491 1.00000000E-06 Hartree
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toldfe492 0.00000000E+00 Hartree
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toldfe501 1.00000000E-06 Hartree
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toldfe502 0.00000000E+00 Hartree
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toldfe511 1.00000000E-06 Hartree
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toldfe512 0.00000000E+00 Hartree
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toldfe521 1.00000000E-06 Hartree
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toldfe522 0.00000000E+00 Hartree
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toldfe531 1.00000000E-06 Hartree
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toldfe532 0.00000000E+00 Hartree
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toldfe541 1.00000000E-06 Hartree
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toldfe542 0.00000000E+00 Hartree
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toldfe551 1.00000000E-06 Hartree
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toldfe552 0.00000000E+00 Hartree
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toldfe561 1.00000000E-06 Hartree
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toldfe562 0.00000000E+00 Hartree
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toldfe571 1.00000000E-06 Hartree
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toldfe572 0.00000000E+00 Hartree
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toldfe581 1.00000000E-06 Hartree
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toldfe582 0.00000000E+00 Hartree
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2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
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xcart21 1.0217000000E-03 1.0217000000E-03 1.0217000000E-03
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2.5552717000E+00 2.5552717000E+00 2.5552717000E+00
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xcart22 1.0217000000E-03 1.0217000000E-03 1.0217000000E-03
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2.5552717000E+00 2.5552717000E+00 2.5552717000E+00
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xcart31 2.0434000000E-03 2.0434000000E-03 2.0434000000E-03
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2.5562934000E+00 2.5562934000E+00 2.5562934000E+00
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xcart32 2.0434000000E-03 2.0434000000E-03 2.0434000000E-03
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2.5562934000E+00 2.5562934000E+00 2.5562934000E+00
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xcart41 3.0651000000E-03 3.0651000000E-03 3.0651000000E-03
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2.5573151000E+00 2.5573151000E+00 2.5573151000E+00
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xcart42 3.0651000000E-03 3.0651000000E-03 3.0651000000E-03
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2.5573151000E+00 2.5573151000E+00 2.5573151000E+00
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xcart51 4.0868000000E-03 4.0868000000E-03 4.0868000000E-03
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2.5583368000E+00 2.5583368000E+00 2.5583368000E+00
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xcart52 4.0868000000E-03 4.0868000000E-03 4.0868000000E-03
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2.5583368000E+00 2.5583368000E+00 2.5583368000E+00
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xcart61 5.1085000000E-03 5.1085000000E-03 5.1085000000E-03
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2.5593585000E+00 2.5593585000E+00 2.5593585000E+00
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xcart62 5.1085000000E-03 5.1085000000E-03 5.1085000000E-03
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2.5593585000E+00 2.5593585000E+00 2.5593585000E+00
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xcart71 6.1302000000E-03 6.1302000000E-03 6.1302000000E-03
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xcart72 6.1302000000E-03 6.1302000000E-03 6.1302000000E-03
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2.5603802000E+00 2.5603802000E+00 2.5603802000E+00
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xcart81 7.1519000000E-03 7.1519000000E-03 7.1519000000E-03
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2.5614019000E+00 2.5614019000E+00 2.5614019000E+00
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xcart82 7.1519000000E-03 7.1519000000E-03 7.1519000000E-03
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2.5614019000E+00 2.5614019000E+00 2.5614019000E+00
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xcart91 8.1736000000E-03 8.1736000000E-03 8.1736000000E-03
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2.5624236000E+00 2.5624236000E+00 2.5624236000E+00
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xcart92 8.1736000000E-03 8.1736000000E-03 8.1736000000E-03
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2.5624236000E+00 2.5624236000E+00 2.5624236000E+00
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xcart101 9.1953000000E-03 9.1953000000E-03 9.1953000000E-03
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2.5634453000E+00 2.5634453000E+00 2.5634453000E+00
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xcart102 9.1953000000E-03 9.1953000000E-03 9.1953000000E-03
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2.5634453000E+00 2.5634453000E+00 2.5634453000E+00
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xcart111 1.0217000000E-02 1.0217000000E-02 1.0217000000E-02
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xcart112 1.0217000000E-02 1.0217000000E-02 1.0217000000E-02
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2.5644670000E+00 2.5644670000E+00 2.5644670000E+00
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xcart121 1.1238700000E-02 1.1238700000E-02 1.1238700000E-02
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2.5654887000E+00 2.5654887000E+00 2.5654887000E+00
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xcart122 1.1238700000E-02 1.1238700000E-02 1.1238700000E-02
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2.5654887000E+00 2.5654887000E+00 2.5654887000E+00
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xcart131 1.2260400000E-02 1.2260400000E-02 1.2260400000E-02
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2.5665104000E+00 2.5665104000E+00 2.5665104000E+00
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xcart132 1.2260400000E-02 1.2260400000E-02 1.2260400000E-02
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2.5665104000E+00 2.5665104000E+00 2.5665104000E+00
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xcart141 1.3282100000E-02 1.3282100000E-02 1.3282100000E-02
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xcart142 1.3282100000E-02 1.3282100000E-02 1.3282100000E-02
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xcart151 1.4303800000E-02 1.4303800000E-02 1.4303800000E-02
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xcart152 1.4303800000E-02 1.4303800000E-02 1.4303800000E-02
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xcart161 1.5325500000E-02 1.5325500000E-02 1.5325500000E-02
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2.5695755000E+00 2.5695755000E+00 2.5695755000E+00
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xcart162 1.5325500000E-02 1.5325500000E-02 1.5325500000E-02
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2.5695755000E+00 2.5695755000E+00 2.5695755000E+00
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xcart171 1.6347200000E-02 1.6347200000E-02 1.6347200000E-02
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2.5705972000E+00 2.5705972000E+00 2.5705972000E+00
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xcart172 1.6347200000E-02 1.6347200000E-02 1.6347200000E-02
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2.5705972000E+00 2.5705972000E+00 2.5705972000E+00
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xcart181 1.7368900000E-02 1.7368900000E-02 1.7368900000E-02
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xcart182 1.7368900000E-02 1.7368900000E-02 1.7368900000E-02
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xcart191 1.8390600000E-02 1.8390600000E-02 1.8390600000E-02
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xcart192 1.8390600000E-02 1.8390600000E-02 1.8390600000E-02
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xcart201 1.9412300000E-02 1.9412300000E-02 1.9412300000E-02
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2.5736623000E+00 2.5736623000E+00 2.5736623000E+00
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xcart202 1.9412300000E-02 1.9412300000E-02 1.9412300000E-02
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2.5736623000E+00 2.5736623000E+00 2.5736623000E+00
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xcart211 2.0434000000E-02 2.0434000000E-02 2.0434000000E-02
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xcart212 2.0434000000E-02 2.0434000000E-02 2.0434000000E-02
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xcart221 2.1455700000E-02 2.1455700000E-02 2.1455700000E-02
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xcart222 2.1455700000E-02 2.1455700000E-02 2.1455700000E-02
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xcart231 2.2477400000E-02 2.2477400000E-02 2.2477400000E-02
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xcart232 2.2477400000E-02 2.2477400000E-02 2.2477400000E-02
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xcart241 2.3499100000E-02 2.3499100000E-02 2.3499100000E-02
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xcart242 2.3499100000E-02 2.3499100000E-02 2.3499100000E-02
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xcart251 2.4520800000E-02 2.4520800000E-02 2.4520800000E-02
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xcart252 2.4520800000E-02 2.4520800000E-02 2.4520800000E-02
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xcart261 2.5542500000E-02 2.5542500000E-02 2.5542500000E-02
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xcart262 2.5542500000E-02 2.5542500000E-02 2.5542500000E-02
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xcart271 2.6564200000E-02 2.6564200000E-02 2.6564200000E-02
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xcart272 2.6564200000E-02 2.6564200000E-02 2.6564200000E-02
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xcart281 2.7585900000E-02 2.7585900000E-02 2.7585900000E-02
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xcart282 2.7585900000E-02 2.7585900000E-02 2.7585900000E-02
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xcart291 2.8607600000E-02 2.8607600000E-02 2.8607600000E-02
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xcart292 2.8607600000E-02 2.8607600000E-02 2.8607600000E-02
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xcart301 2.9629300000E-02 2.9629300000E-02 2.9629300000E-02
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2.5838793000E+00 2.5838793000E+00 2.5838793000E+00
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xcart302 2.9629300000E-02 2.9629300000E-02 2.9629300000E-02
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2.5838793000E+00 2.5838793000E+00 2.5838793000E+00
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xcart311 3.0651000000E-02 3.0651000000E-02 3.0651000000E-02
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xcart312 3.0651000000E-02 3.0651000000E-02 3.0651000000E-02
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2.5849010000E+00 2.5849010000E+00 2.5849010000E+00
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xcart321 3.1672700000E-02 3.1672700000E-02 3.1672700000E-02
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xcart322 3.1672700000E-02 3.1672700000E-02 3.1672700000E-02
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xcart331 3.2694400000E-02 3.2694400000E-02 3.2694400000E-02
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xcart332 3.2694400000E-02 3.2694400000E-02 3.2694400000E-02
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2.5869444000E+00 2.5869444000E+00 2.5869444000E+00
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xcart341 3.3716100000E-02 3.3716100000E-02 3.3716100000E-02
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2.5879661000E+00 2.5879661000E+00 2.5879661000E+00
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xcart342 3.3716100000E-02 3.3716100000E-02 3.3716100000E-02
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2.5879661000E+00 2.5879661000E+00 2.5879661000E+00
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xcart351 3.4737800000E-02 3.4737800000E-02 3.4737800000E-02
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2.5889878000E+00 2.5889878000E+00 2.5889878000E+00
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xcart352 3.4737800000E-02 3.4737800000E-02 3.4737800000E-02
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2.5889878000E+00 2.5889878000E+00 2.5889878000E+00
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xcart361 3.5759500000E-02 3.5759500000E-02 3.5759500000E-02
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2.5900095000E+00 2.5900095000E+00 2.5900095000E+00
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xcart362 3.5759500000E-02 3.5759500000E-02 3.5759500000E-02
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2.5900095000E+00 2.5900095000E+00 2.5900095000E+00
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xcart371 3.6781200000E-02 3.6781200000E-02 3.6781200000E-02
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2.5910312000E+00 2.5910312000E+00 2.5910312000E+00
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xcart372 3.6781200000E-02 3.6781200000E-02 3.6781200000E-02
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2.5910312000E+00 2.5910312000E+00 2.5910312000E+00
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xcart381 3.7802900000E-02 3.7802900000E-02 3.7802900000E-02
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2.5920529000E+00 2.5920529000E+00 2.5920529000E+00
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xcart382 3.7802900000E-02 3.7802900000E-02 3.7802900000E-02
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2.5920529000E+00 2.5920529000E+00 2.5920529000E+00
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xcart391 3.8824600000E-02 3.8824600000E-02 3.8824600000E-02
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2.5930746000E+00 2.5930746000E+00 2.5930746000E+00
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xcart392 3.8824600000E-02 3.8824600000E-02 3.8824600000E-02
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2.5930746000E+00 2.5930746000E+00 2.5930746000E+00
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xcart401 3.9846300000E-02 3.9846300000E-02 3.9846300000E-02
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xcart402 3.9846300000E-02 3.9846300000E-02 3.9846300000E-02
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xcart411 4.0868000000E-02 4.0868000000E-02 4.0868000000E-02
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xcart412 4.0868000000E-02 4.0868000000E-02 4.0868000000E-02
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xcart421 4.1889700000E-02 4.1889700000E-02 4.1889700000E-02
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xcart422 4.1889700000E-02 4.1889700000E-02 4.1889700000E-02
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xcart431 4.2911400000E-02 4.2911400000E-02 4.2911400000E-02
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xcart432 4.2911400000E-02 4.2911400000E-02 4.2911400000E-02
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xcart441 4.3933100000E-02 4.3933100000E-02 4.3933100000E-02
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xcart442 4.3933100000E-02 4.3933100000E-02 4.3933100000E-02
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2.5981831000E+00 2.5981831000E+00 2.5981831000E+00
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xcart451 4.4954800000E-02 4.4954800000E-02 4.4954800000E-02
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xcart452 4.4954800000E-02 4.4954800000E-02 4.4954800000E-02
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xcart461 4.5976500000E-02 4.5976500000E-02 4.5976500000E-02
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2.6002265000E+00 2.6002265000E+00 2.6002265000E+00
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xcart462 4.5976500000E-02 4.5976500000E-02 4.5976500000E-02
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2.6002265000E+00 2.6002265000E+00 2.6002265000E+00
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xcart471 4.6998200000E-02 4.6998200000E-02 4.6998200000E-02
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2.6012482000E+00 2.6012482000E+00 2.6012482000E+00
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xcart472 4.6998200000E-02 4.6998200000E-02 4.6998200000E-02
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2.6012482000E+00 2.6012482000E+00 2.6012482000E+00
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xcart481 4.8019900000E-02 4.8019900000E-02 4.8019900000E-02
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xcart482 4.8019900000E-02 4.8019900000E-02 4.8019900000E-02
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xcart491 4.9041600000E-02 4.9041600000E-02 4.9041600000E-02
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xcart492 4.9041600000E-02 4.9041600000E-02 4.9041600000E-02
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xcart501 5.0063300000E-02 5.0063300000E-02 5.0063300000E-02
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xcart502 5.0063300000E-02 5.0063300000E-02 5.0063300000E-02
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xcart511 5.1085000000E-02 5.1085000000E-02 5.1085000000E-02
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xcart512 5.1085000000E-02 5.1085000000E-02 5.1085000000E-02
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xcart521 5.2106700000E-02 5.2106700000E-02 5.2106700000E-02
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xcart522 5.2106700000E-02 5.2106700000E-02 5.2106700000E-02
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xcart531 5.3128400000E-02 5.3128400000E-02 5.3128400000E-02
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2.6073784000E+00 2.6073784000E+00 2.6073784000E+00
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xcart532 5.3128400000E-02 5.3128400000E-02 5.3128400000E-02
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2.6073784000E+00 2.6073784000E+00 2.6073784000E+00
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xcart541 5.4150100000E-02 5.4150100000E-02 5.4150100000E-02
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2.6084001000E+00 2.6084001000E+00 2.6084001000E+00
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xcart542 5.4150100000E-02 5.4150100000E-02 5.4150100000E-02
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2.6084001000E+00 2.6084001000E+00 2.6084001000E+00
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xcart551 5.5171800000E-02 5.5171800000E-02 5.5171800000E-02
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2.6094218000E+00 2.6094218000E+00 2.6094218000E+00
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xcart552 5.5171800000E-02 5.5171800000E-02 5.5171800000E-02
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2.6094218000E+00 2.6094218000E+00 2.6094218000E+00
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xcart561 5.6193500000E-02 5.6193500000E-02 5.6193500000E-02
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2.6104435000E+00 2.6104435000E+00 2.6104435000E+00
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xcart562 5.6193500000E-02 5.6193500000E-02 5.6193500000E-02
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2.6104435000E+00 2.6104435000E+00 2.6104435000E+00
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xcart571 5.7215200000E-02 5.7215200000E-02 5.7215200000E-02
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2.6114652000E+00 2.6114652000E+00 2.6114652000E+00
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xcart572 5.7215200000E-02 5.7215200000E-02 5.7215200000E-02
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2.6114652000E+00 2.6114652000E+00 2.6114652000E+00
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xcart581 5.8236900000E-02 5.8236900000E-02 5.8236900000E-02
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2.6124869000E+00 2.6124869000E+00 2.6124869000E+00
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xcart582 5.8236900000E-02 5.8236900000E-02 5.8236900000E-02
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xcart591 5.9258600000E-02 5.9258600000E-02 5.9258600000E-02
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2.6135086000E+00 2.6135086000E+00 2.6135086000E+00
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2.5860000000E-01 2.5860000000E-01 2.5860000000E-01
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2.5990000000E-01 2.5990000000E-01 2.5990000000E-01
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2.6000000000E-01 2.6000000000E-01 2.6000000000E-01
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2.6000000000E-01 2.6000000000E-01 2.6000000000E-01
|
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2.6010000000E-01 2.6010000000E-01 2.6010000000E-01
|
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xred1022 1.0100000000E-02 1.0100000000E-02 1.0100000000E-02
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2.6010000000E-01 2.6010000000E-01 2.6010000000E-01
|
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znucl 14.00000
|
|
|
|
================================================================================
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|
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- 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= 18.4 wall= 19.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 608 WARNINGs and 413 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 18.4 wall= 19.0
|