mirror of https://github.com/abinit/abinit.git
3917 lines
213 KiB
Plaintext
3917 lines
213 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t61/t61.abi
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- output file -> t61.abo
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- root for input files -> t61i
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- root for output files -> t61o
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DATASET 1 : 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 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 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 = 4 mffmem = 1 mkmem = 2
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mpw = 188 nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 1.862 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 2 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 3
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mpw = 188 nfft = 4096 nkpt = 3
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 3 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 3
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mpw = 188 nfft = 4096 nkpt = 3
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 4 : 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 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 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 = 4 mffmem = 1 mkmem = 2
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mpw = 188 nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 1.862 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 5 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 3
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mpw = 188 nfft = 4096 nkpt = 3
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 6 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 3
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mpw = 188 nfft = 4096 nkpt = 3
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 7 : space group Im m a (# 74); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 6
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mpw = 188 nfft = 4096 nkpt = 6
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================================================================================
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P This job should need less than 1.917 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 8 : space group Im m a (# 74); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 6
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mpw = 188 nfft = 4096 nkpt = 6
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================================================================================
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P This job should need less than 1.917 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 9 : 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 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 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 = 4 mffmem = 1 mkmem = 2
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mpw = 188 nfft = 4096 nkpt = 2
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================================================================================
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P This job should need less than 1.862 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 10 : space group Im m a (# 74); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 6
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mpw = 188 nfft = 4096 nkpt = 6
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================================================================================
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P This job should need less than 1.917 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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DATASET 11 : space group Im m a (# 74); Bravais oI (body-center ortho.)
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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 = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 6
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mpw = 188 nfft = 4096 nkpt = 6
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================================================================================
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P This job should need less than 1.917 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.071 Mbytes ; DEN or POT disk file : 0.033 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 (RF).
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intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
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mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 16
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- mkqmem = 16 mk1mem = 16 mpw = 188
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nfft = 4096 nkpt = 16
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================================================================================
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P This job should need less than 2.059 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.186 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0244431285E+01 1.0244431285E+01 1.0244431285E+01 Bohr
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amu 2.80855000E+01
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diemac 1.20000000E+01
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ecut 6.00000000E+00 Hartree
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ecutsm 5.00000000E-01 Hartree
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- fftalg 512
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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getwfk5 1
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getwfk6 1
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getwfk7 1
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getwfk8 1
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getwfk9 1
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getwfk10 1
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getwfk11 1
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getwfk12 4
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jdtset 1 2 3 4 5 6 7 8 9 10
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11 12
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt3 -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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kpt7 -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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kpt8 -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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kpt9 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt10 -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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kpt11 -2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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kptopt1 1
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kptopt2 1
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kptopt3 1
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kptopt4 1
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kptopt5 1
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kptopt6 1
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kptopt7 1
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kptopt8 1
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kptopt9 1
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kptopt10 1
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kptopt11 1
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kptopt12 2
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kptrlatt1 2 -2 2 -2 2 2 -2 -2 2
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kptrlatt2 2 -2 2 2 2 -2 -2 2 2
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kptrlatt3 2 -2 2 2 2 -2 -2 2 2
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kptrlatt4 2 -2 2 -2 2 2 -2 -2 2
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kptrlatt5 2 -2 2 -2 2 2 -2 -2 2
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kptrlatt6 2 -2 2 -2 2 2 -2 -2 2
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kptrlatt7 2 -2 2 2 2 -2 -2 2 2
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kptrlatt8 2 -2 2 2 2 -2 -2 2 2
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kptrlatt9 2 -2 2 -2 2 2 -2 -2 2
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kptrlatt10 2 -2 2 2 2 -2 -2 2 2
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kptrlatt11 2 -2 2 2 2 -2 -2 2 2
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kptrlatt12 2 -2 2 -2 2 2 -2 -2 2
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kptrlen1 2.04888626E+01
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kptrlen2 2.04880430E+01
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kptrlen3 2.04884528E+01
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kptrlen4 2.04888626E+01
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kptrlen5 2.04888626E+01
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kptrlen6 2.04888626E+01
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kptrlen7 2.04888626E+01
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kptrlen8 2.04888626E+01
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kptrlen9 2.04888626E+01
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kptrlen10 2.04888626E+01
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kptrlen11 2.04888626E+01
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kptrlen12 2.04888626E+01
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P mkmem1 2
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P mkmem2 3
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P mkmem3 3
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P mkmem4 2
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P mkmem5 3
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P mkmem6 3
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P mkmem7 6
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P mkmem8 6
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P mkmem9 2
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P mkmem10 6
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P mkmem11 6
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P mkmem12 16
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P mkqmem1 2
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P mkqmem2 3
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P mkqmem3 3
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P mkqmem4 2
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P mkqmem5 3
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P mkqmem6 3
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P mkqmem7 6
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P mkqmem8 6
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P mkqmem9 2
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P mkqmem10 6
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P mkqmem11 6
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P mkqmem12 16
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P mk1mem1 2
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P mk1mem2 3
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P mk1mem3 3
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P mk1mem4 2
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P mk1mem5 3
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P mk1mem6 3
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P mk1mem7 6
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P mk1mem8 6
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P mk1mem9 2
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P mk1mem10 6
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P mk1mem11 6
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P mk1mem12 16
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natom 2
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nband1 4
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nband2 4
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nband3 4
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nband4 4
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nband5 4
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nband6 4
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nband7 4
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nband8 4
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nband9 4
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nband10 4
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nband11 4
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nband12 4
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ndtset 12
|
|
ngfft 16 16 16
|
|
nkpt1 2
|
|
nkpt2 3
|
|
nkpt3 3
|
|
nkpt4 2
|
|
nkpt5 3
|
|
nkpt6 3
|
|
nkpt7 6
|
|
nkpt8 6
|
|
nkpt9 2
|
|
nkpt10 6
|
|
nkpt11 6
|
|
nkpt12 16
|
|
nloc_alg 3
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 0
|
|
nqpt4 0
|
|
nqpt5 0
|
|
nqpt6 0
|
|
nqpt7 0
|
|
nqpt8 0
|
|
nqpt9 0
|
|
nqpt10 0
|
|
nqpt11 0
|
|
nqpt12 1
|
|
nsym1 48
|
|
nsym2 16
|
|
nsym3 16
|
|
nsym4 48
|
|
nsym5 16
|
|
nsym6 16
|
|
nsym7 8
|
|
nsym8 8
|
|
nsym9 48
|
|
nsym10 8
|
|
nsym11 8
|
|
nsym12 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
occ6 2.000000 2.000000 2.000000 2.000000
|
|
occ7 2.000000 2.000000 2.000000 2.000000
|
|
occ8 2.000000 2.000000 2.000000 2.000000
|
|
occ9 2.000000 2.000000 2.000000 2.000000
|
|
occ10 2.000000 2.000000 2.000000 2.000000
|
|
occ11 2.000000 2.000000 2.000000 2.000000
|
|
occ12 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 0
|
|
optdriver5 0
|
|
optdriver6 0
|
|
optdriver7 0
|
|
optdriver8 0
|
|
optdriver9 0
|
|
optdriver10 0
|
|
optdriver11 0
|
|
optdriver12 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 0
|
|
prtpot5 0
|
|
prtpot6 0
|
|
prtpot7 0
|
|
prtpot8 0
|
|
prtpot9 0
|
|
prtpot10 0
|
|
prtpot11 0
|
|
prtpot12 1
|
|
prtvol 1
|
|
rfdir1 1 1 1
|
|
rfdir2 1 1 1
|
|
rfdir3 1 1 1
|
|
rfdir4 1 1 1
|
|
rfdir5 1 1 1
|
|
rfdir6 1 1 1
|
|
rfdir7 1 1 1
|
|
rfdir8 1 1 1
|
|
rfdir9 1 1 1
|
|
rfdir10 1 1 1
|
|
rfdir11 1 1 1
|
|
rfdir12 1 0 0
|
|
rfstrs1 0
|
|
rfstrs2 0
|
|
rfstrs3 0
|
|
rfstrs4 0
|
|
rfstrs5 0
|
|
rfstrs6 0
|
|
rfstrs7 0
|
|
rfstrs8 0
|
|
rfstrs9 0
|
|
rfstrs10 0
|
|
rfstrs11 0
|
|
rfstrs12 3
|
|
rprim1 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
|
|
rprim2 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
4.9998000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
4.9998000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim3 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
4.9999000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
4.9999000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim4 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
|
|
rprim5 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0001000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0001000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim6 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0002000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0002000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim7 0.0000000000E+00 4.9999000000E-01 4.9999000000E-01
|
|
5.0000000000E-01 -1.0000000000E-05 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -1.0000000000E-05
|
|
rprim8 0.0000000000E+00 4.9999500000E-01 4.9999500000E-01
|
|
5.0000000000E-01 -5.0000000000E-06 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-06
|
|
rprim9 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
|
|
rprim10 0.0000000000E+00 5.0000500000E-01 5.0000500000E-01
|
|
5.0000000000E-01 5.0000000000E-06 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-06
|
|
rprim11 0.0000000000E+00 5.0001000000E-01 5.0001000000E-01
|
|
5.0000000000E-01 1.0000000000E-05 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 1.0000000000E-05
|
|
rprim12 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
|
|
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk6 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk7 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk8 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk9 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk10 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk11 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup1 227
|
|
spgroup2 141
|
|
spgroup3 141
|
|
spgroup4 227
|
|
spgroup5 141
|
|
spgroup6 141
|
|
spgroup7 74
|
|
spgroup8 74
|
|
spgroup9 227
|
|
spgroup10 74
|
|
spgroup11 74
|
|
spgroup12 227
|
|
symafm1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm2 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm3 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm4 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm5 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm6 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm7 1 1 1 1 1 1 1 1
|
|
symafm8 1 1 1 1 1 1 1 1
|
|
symafm9 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm10 1 1 1 1 1 1 1 1
|
|
symafm11 1 1 1 1 1 1 1 1
|
|
symafm12 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symrel1 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
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
symrel4 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
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
symrel6 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
symrel8 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
symrel9 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
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
symrel10 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
symrel12 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
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons1 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons2 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons3 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons4 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons5 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons6 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons7 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
tnons8 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
tnons9 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tnons10 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
tnons11 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
|
|
tnons12 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolvrs1 1.00000000E-12
|
|
tolvrs2 1.00000000E-20
|
|
tolvrs3 1.00000000E-20
|
|
tolvrs4 1.00000000E-20
|
|
tolvrs5 1.00000000E-20
|
|
tolvrs6 1.00000000E-20
|
|
tolvrs7 1.00000000E-20
|
|
tolvrs8 1.00000000E-20
|
|
tolvrs9 1.00000000E-20
|
|
tolvrs10 1.00000000E-20
|
|
tolvrs11 1.00000000E-20
|
|
tolvrs12 1.00000000E-20
|
|
typat 1 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.25000 0.50000 0.25000
|
|
wtk3 0.25000 0.50000 0.25000
|
|
wtk4 0.75000 0.25000
|
|
wtk5 0.50000 0.25000 0.25000
|
|
wtk6 0.50000 0.25000 0.25000
|
|
wtk7 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk8 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk9 0.75000 0.25000
|
|
wtk10 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk11 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk12 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552256766E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552527821E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3553069933E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3553340989E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552527821E+00 1.3552527821E+00
|
|
xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552663349E+00 1.3552663349E+00
|
|
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552934405E+00 1.3552934405E+00
|
|
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3553069933E+00 1.3553069933E+00
|
|
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5610053769E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5610565991E+00 2.5611078212E+00 2.5611078213E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611590434E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5612102656E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078213E+00 2.5610565991E+00 2.5610565991E+00
|
|
xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5610822102E+00 2.5610822102E+00
|
|
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078213E+00 2.5611334323E+00 2.5611334323E+00
|
|
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078213E+00 2.5611590434E+00 2.5611590434E+00
|
|
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 5.1222156 5.1222156 G(1)= -0.0976140 0.0976140 0.0976140
|
|
R(2)= 5.1222156 0.0000000 5.1222156 G(2)= 0.0976140 -0.0976140 0.0976140
|
|
R(3)= 5.1222156 5.1222156 0.0000000 G(3)= 0.0976140 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6878410E+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= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
|
|
--- 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)
|
|
--------------------------------------------------------------------------------
|
|
|
|
P newkpt: treating 4 bands with npw= 188 for ikpt= 1 by node 0
|
|
P newkpt: treating 4 bands with npw= 187 for ikpt= 2 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-12, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8530726025374 -8.853E+00 5.007E-04 2.998E+00
|
|
ETOT 2 -8.8577333553333 -4.661E-03 4.358E-09 8.430E-02
|
|
ETOT 3 -8.8578121228390 -7.877E-05 2.729E-07 1.624E-03
|
|
ETOT 4 -8.8578130934989 -9.707E-07 4.925E-09 6.111E-06
|
|
ETOT 5 -8.8578130984885 -4.990E-09 2.443E-11 6.781E-09
|
|
ETOT 6 -8.8578130984957 -7.153E-12 2.922E-14 4.824E-11
|
|
ETOT 7 -8.8578130984957 -3.730E-14 1.784E-16 3.203E-13
|
|
|
|
At SCF step 7 vres2 = 3.20E-13 < tolvrs= 1.00E-12 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07062276E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.07062276E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07062276E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1222156, 0.0000000, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: -3.730E-14, res2: 3.203E-13, residm: 1.784E-16, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87966938E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07062276E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07062276E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.07062276E-06, ]
|
|
pressure_GPa: 6.0920E-02
|
|
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 1.85311454
|
|
2 2.00000 1.85311454
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 67.939E-18; max= 17.844E-17
|
|
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 1.35527988774709 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12460 -0.01972 0.08362 0.13352
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371483691964E+00
|
|
hartree : 5.47863662786401E-01
|
|
xc : -3.53735503882160E+00
|
|
Ewald energy : -8.41323117979889E+00
|
|
psp_core : 8.53544438680493E-02
|
|
local_psp : -2.48058627185026E+00
|
|
non_local_psp : 1.92642644840094E+00
|
|
total_energy : -8.85781309849571E+00
|
|
total_energy_eV : -2.41033352383303E+02
|
|
band_energy : 2.34649258880886E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07062276E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.07062276E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07062276E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0920E-02 GPa]
|
|
- sigma(1 1)= -6.09198147E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.09198147E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09198147E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976179 0.0976140 0.0976140
|
|
R(2)= 5.1220108 0.0000000 5.1222156 G(2)= 0.0976179 -0.0976140 0.0976140
|
|
R(3)= 5.1220108 5.1222156 0.0000000 G(3)= 0.0976179 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6877335E+02 bohr^3
|
|
Angles (23,13,12)= 6.00013232E+01 5.99993384E+01 5.99993384E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 1 187
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 2 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 3 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8575817767688 -8.858E+00 7.143E-06 1.461E-01
|
|
ETOT 2 -8.8578105987635 -2.288E-04 8.198E-11 2.329E-03
|
|
ETOT 3 -8.8578130398279 -2.441E-06 1.164E-08 5.267E-05
|
|
ETOT 4 -8.8578130749693 -3.514E-08 2.051E-10 7.189E-08
|
|
ETOT 5 -8.8578130750129 -4.355E-11 9.747E-14 1.341E-10
|
|
ETOT 6 -8.8578130750129 -3.197E-14 1.153E-16 4.733E-13
|
|
ETOT 7 -8.8578130750129 -7.105E-15 7.748E-19 2.546E-15
|
|
ETOT 8 -8.8578130750129 -1.421E-14 1.270E-20 1.235E-17
|
|
ETOT 9 -8.8578130750129 1.421E-14 6.534E-23 3.970E-20
|
|
ETOT 10 -8.8578130750129 2.487E-14 1.955E-25 1.222E-22
|
|
|
|
At SCF step 10 vres2 = 1.22E-22 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.29730724E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.16079285E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.16079285E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1220108, 0.0000000, 5.1222156, ]
|
|
- [ 5.1220108, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24376, 7.24376, ]
|
|
lattice_angles: [ 60.001, 59.999, 59.999, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6877335E+02
|
|
convergence: {deltae: 2.487E-14, res2: 1.222E-22, residm: 1.955E-25, diffor: null, }
|
|
etotal : -8.85781308E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87986440E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.29730724E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.16079285E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.16079285E-06, ]
|
|
pressure_GPa: 6.4912E-02
|
|
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 1.85307891
|
|
2 2.00000 1.85307891
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.362E-27; max= 19.552E-26
|
|
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 1.35522567655158 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18799 Average Vxc (hartree)= -0.35301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.19588 0.07074 0.18798 0.18799
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01376582673603E+00
|
|
hartree : 5.47846235996638E-01
|
|
xc : -3.53737913512816E+00
|
|
Ewald energy : -8.41334336126369E+00
|
|
psp_core : 8.53578581823766E-02
|
|
local_psp : -2.48050240128930E+00
|
|
non_local_psp : 1.92644190175323E+00
|
|
total_energy : -8.85781307501288E+00
|
|
total_energy_eV : -2.41033351744302E+02
|
|
band_energy : 2.34735282894005E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.29730724E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.16079285E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.16079285E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.4912E-02 GPa]
|
|
- sigma(1 1)= -6.75891012E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.35727098E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.35727098E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976160 0.0976140 0.0976140
|
|
R(2)= 5.1221132 0.0000000 5.1222156 G(2)= 0.0976160 -0.0976140 0.0976140
|
|
R(3)= 5.1221132 5.1222156 0.0000000 G(3)= 0.0976160 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6877872E+02 bohr^3
|
|
Angles (23,13,12)= 6.00006616E+01 5.99996692E+01 5.99996692E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 1 187
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 2 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 3 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8575819717254 -8.858E+00 7.144E-06 1.460E-01
|
|
ETOT 2 -8.8578106128214 -2.286E-04 8.203E-11 2.327E-03
|
|
ETOT 3 -8.8578130519003 -2.439E-06 1.163E-08 5.263E-05
|
|
ETOT 4 -8.8578130870145 -3.511E-08 2.049E-10 7.188E-08
|
|
ETOT 5 -8.8578130870581 -4.359E-11 9.755E-14 1.340E-10
|
|
ETOT 6 -8.8578130870581 -2.842E-14 1.153E-16 4.731E-13
|
|
ETOT 7 -8.8578130870581 -4.086E-14 7.742E-19 2.545E-15
|
|
ETOT 8 -8.8578130870581 2.665E-14 1.269E-20 1.236E-17
|
|
ETOT 9 -8.8578130870581 -3.020E-14 6.544E-23 3.979E-20
|
|
ETOT 10 -8.8578130870581 3.375E-14 1.959E-25 1.223E-22
|
|
|
|
At SCF step 10 vres2 = 1.22E-22 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.18405579E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.11575937E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.11575937E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1221132, 0.0000000, 5.1222156, ]
|
|
- [ 5.1221132, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24383, 7.24383, ]
|
|
lattice_angles: [ 60.001, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6877872E+02
|
|
convergence: {deltae: 3.375E-14, res2: 1.223E-22, residm: 1.959E-25, diffor: null, }
|
|
etotal : -8.85781309E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87976683E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.18405579E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.11575937E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.11575937E-06, ]
|
|
pressure_GPa: 6.2918E-02
|
|
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 1.85309673
|
|
2 2.00000 1.85309673
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.536E-27; max= 19.588E-26
|
|
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 1.35525278214934 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18798 Average Vxc (hartree)= -0.35301
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 4, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.19588 0.07074 0.18797 0.18798
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01374034160611E+00
|
|
hartree : 5.47854957489618E-01
|
|
xc : -3.53736709072615E+00
|
|
Ewald energy : -8.41328726926902E+00
|
|
psp_core : 8.53561509910691E-02
|
|
local_psp : -2.48054436342077E+00
|
|
non_local_psp : 1.92643418627105E+00
|
|
total_energy : -8.85781308705810E+00
|
|
total_energy_eV : -2.41033352072070E+02
|
|
band_energy : 2.34692224189348E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.18405579E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.11575937E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.11575937E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.2918E-02 GPa]
|
|
- sigma(1 1)= -6.42571290E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.22477794E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.22477794E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976140 0.0976140 0.0976140
|
|
R(2)= 5.1222156 0.0000000 5.1222156 G(2)= 0.0976140 -0.0976140 0.0976140
|
|
R(3)= 5.1222156 5.1222156 0.0000000 G(3)= 0.0976140 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6878410E+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= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
P newkpt: treating 4 bands with npw= 188 for ikpt= 1 by node 0
|
|
P newkpt: treating 4 bands with npw= 187 for ikpt= 2 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8578130984957 -8.858E+00 2.970E-22 2.847E-14
|
|
ETOT 2 -8.8578130984956 9.592E-14 4.816E-24 4.649E-16
|
|
ETOT 3 -8.8578130984957 -7.283E-14 2.175E-21 9.601E-18
|
|
ETOT 4 -8.8578130984957 -7.105E-15 3.751E-23 8.712E-21
|
|
|
|
At SCF step 4 vres2 = 8.71E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071685E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.07071685E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071685E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1222156, 0.0000000, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: -7.105E-15, res2: 8.712E-21, residm: 3.751E-23, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87966926E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07071685E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07071685E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.07071685E-06, ]
|
|
pressure_GPa: 6.0923E-02
|
|
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 1.85311456
|
|
2 2.00000 1.85311456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.101E-24; max= 37.512E-24
|
|
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 1.35527988774709 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12460 -0.01972 0.08362 0.13352
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371485713498E+00
|
|
hartree : 5.47863678147551E-01
|
|
xc : -3.53735504649268E+00
|
|
Ewald energy : -8.41323117979889E+00
|
|
psp_core : 8.53544438680493E-02
|
|
local_psp : -2.48058632266116E+00
|
|
non_local_psp : 1.92642647130642E+00
|
|
total_energy : -8.85781309849573E+00
|
|
total_energy_eV : -2.41033352383303E+02
|
|
band_energy : 2.34649167716556E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071685E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.07071685E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071685E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0923E-02 GPa]
|
|
- sigma(1 1)= -6.09225828E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.09225828E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09225828E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976121 0.0976140 0.0976140
|
|
R(2)= 5.1223181 0.0000000 5.1222156 G(2)= 0.0976121 -0.0976140 0.0976140
|
|
R(3)= 5.1223181 5.1222156 0.0000000 G(3)= 0.0976121 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6878947E+02 bohr^3
|
|
Angles (23,13,12)= 5.99993384E+01 6.00003308E+01 6.00003308E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00310
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 1 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 2 187
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 3 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8575823595442 -8.858E+00 7.147E-06 1.458E-01
|
|
ETOT 2 -8.8578106391080 -2.283E-04 8.212E-11 2.323E-03
|
|
ETOT 3 -8.8578130742184 -2.435E-06 1.161E-08 5.255E-05
|
|
ETOT 4 -8.8578131092785 -3.506E-08 2.046E-10 7.186E-08
|
|
ETOT 5 -8.8578131093220 -4.357E-11 9.770E-14 1.338E-10
|
|
ETOT 6 -8.8578131093221 -2.842E-14 1.153E-16 4.726E-13
|
|
ETOT 7 -8.8578131093220 3.375E-14 7.732E-19 2.542E-15
|
|
ETOT 8 -8.8578131093220 6.750E-14 1.267E-20 1.239E-17
|
|
ETOT 9 -8.8578131093220 -6.040E-14 6.565E-23 3.997E-20
|
|
ETOT 10 -8.8578131093221 -2.132E-14 1.963E-25 1.224E-22
|
|
|
|
At SCF step 10 vres2 = 1.22E-22 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.95729067E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.02566513E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.02566513E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1223181, 0.0000000, 5.1222156, ]
|
|
- [ 5.1223181, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24398, 7.24398, ]
|
|
lattice_angles: [ 59.999, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878947E+02
|
|
convergence: {deltae: -2.132E-14, res2: 1.224E-22, residm: 1.963E-25, diffor: null, }
|
|
etotal : -8.85781311E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87962624E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.95729067E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.02566513E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.02566513E-06, ]
|
|
pressure_GPa: 5.8927E-02
|
|
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 1.85313238
|
|
2 2.00000 1.85313238
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 51.871E-27; max= 19.628E-26
|
|
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 1.35530699334485 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18796 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 4, wtk= 0.50000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12460 -0.01972 0.08362 0.13352
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01368937332331E+00
|
|
hartree : 5.47872397967039E-01
|
|
xc : -3.53734300242600E+00
|
|
Ewald energy : -8.41317509285322E+00
|
|
psp_core : 8.53527368133130E-02
|
|
local_psp : -2.48062827900125E+00
|
|
non_local_psp : 1.92641875685477E+00
|
|
total_energy : -8.85781310932205E+00
|
|
total_energy_eV : -2.41033352677903E+02
|
|
band_energy : 2.34606113407520E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.95729067E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.02566513E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.02566513E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 5.8927E-02 GPa]
|
|
- sigma(1 1)= -5.75854700E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -5.95971157E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -5.95971157E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976101 0.0976140 0.0976140
|
|
R(2)= 5.1224205 0.0000000 5.1222156 G(2)= 0.0976101 -0.0976140 0.0976140
|
|
R(3)= 5.1224205 5.1222156 0.0000000 G(3)= 0.0976101 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6879485E+02 bohr^3
|
|
Angles (23,13,12)= 5.99986768E+01 6.00006616E+01 6.00006616E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00308
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 1 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 2 187
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 3 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8575825524049 -8.858E+00 7.148E-06 1.456E-01
|
|
ETOT 2 -8.8578106513347 -2.281E-04 8.217E-11 2.321E-03
|
|
ETOT 3 -8.8578130844621 -2.433E-06 1.160E-08 5.251E-05
|
|
ETOT 4 -8.8578131194952 -3.503E-08 2.044E-10 7.185E-08
|
|
ETOT 5 -8.8578131195387 -4.345E-11 9.778E-14 1.338E-10
|
|
ETOT 6 -8.8578131195387 -8.171E-14 1.153E-16 4.724E-13
|
|
ETOT 7 -8.8578131195388 -1.954E-14 7.726E-19 2.541E-15
|
|
ETOT 8 -8.8578131195387 2.842E-14 1.266E-20 1.240E-17
|
|
ETOT 9 -8.8578131195388 -3.020E-14 6.575E-23 4.006E-20
|
|
ETOT 10 -8.8578131195387 9.592E-14 1.967E-25 1.225E-22
|
|
|
|
At SCF step 10 vres2 = 1.23E-22 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.84377707E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.98060438E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.98060438E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1224205, 0.0000000, 5.1222156, ]
|
|
- [ 5.1224205, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24405, 7.24405, ]
|
|
lattice_angles: [ 59.999, 60.001, 60.001, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6879485E+02
|
|
convergence: {deltae: 9.592E-14, res2: 1.225E-22, residm: 1.967E-25, diffor: null, }
|
|
etotal : -8.85781312E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87958323E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.84377707E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -1.98060438E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.98060438E-06, ]
|
|
pressure_GPa: 5.6930E-02
|
|
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 1.85315020
|
|
2 2.00000 1.85315020
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.069E-27; max= 19.668E-26
|
|
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 1.35533409894260 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18796 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 3 k points:
|
|
kpt# 1, nband= 4, wtk= 0.50000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12460 -0.01973 0.08362 0.13351
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01366389016972E+00
|
|
hartree : 5.47881116951283E-01
|
|
xc : -3.53733095852771E+00
|
|
Ewald energy : -8.41311900843183E+00
|
|
psp_core : 8.53510298268562E-02
|
|
local_psp : -2.48067023245098E+00
|
|
non_local_psp : 1.92641104292400E+00
|
|
total_energy : -8.85781311953866E+00
|
|
total_energy_eV : -2.41033352955911E+02
|
|
band_energy : 2.34563061331914E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.84377707E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.98060438E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.98060438E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 5.6930E-02 GPa]
|
|
- sigma(1 1)= -5.42457851E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -5.82713827E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -5.82713827E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1221132 5.1221132 G(1)= -0.0976140 0.0976160 0.0976160
|
|
R(2)= 5.1222156 -0.0001024 5.1222156 G(2)= 0.0976140 -0.0976121 0.0976121
|
|
R(3)= 5.1222156 5.1222156 -0.0001024 G(3)= 0.0976140 0.0976121 -0.0976121
|
|
Unit cell volume ucvol= 2.6878410E+02 bohr^3
|
|
Angles (23,13,12)= 6.00013232E+01 6.00006616E+01 6.00006616E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 1 187
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 2 188
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 3 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 4 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 5 187
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 6 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8571488583318 -8.857E+00 2.429E-05 3.983E-01
|
|
ETOT 2 -8.8578071529944 -6.583E-04 1.297E-10 5.356E-03
|
|
ETOT 3 -8.8578129708950 -5.818E-06 3.579E-08 1.687E-04
|
|
ETOT 4 -8.8578130964855 -1.256E-07 2.016E-09 1.881E-06
|
|
ETOT 5 -8.8578130977163 -1.231E-09 1.322E-11 5.236E-09
|
|
ETOT 6 -8.8578130977191 -2.780E-12 1.144E-14 4.487E-11
|
|
ETOT 7 -8.8578130977191 3.553E-15 1.423E-16 7.319E-13
|
|
ETOT 8 -8.8578130977191 1.421E-14 9.765E-18 6.621E-15
|
|
ETOT 9 -8.8578130977191 1.243E-14 5.364E-20 1.933E-17
|
|
ETOT 10 -8.8578130977191 -3.375E-14 8.339E-22 7.578E-20
|
|
ETOT 11 -8.8578130977191 1.243E-14 1.703E-25 1.298E-21
|
|
|
|
At SCF step 11 vres2 = 1.30E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071493E-06 sigma(3 2)= -1.43985138E-07
|
|
sigma(2 2)= -2.07069114E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07069114E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1221132, 5.1221132, ]
|
|
- [ 5.1222156, -0.0001024, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, -0.0001024, ]
|
|
lattice_lengths: [ 7.24376, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 60.001, 60.001, 60.001, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: 1.243E-14, res2: 1.298E-21, residm: 1.703E-25, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87970330E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07071493E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07069114E-06, -1.43985138E-07, ]
|
|
- [ 0.00000000E+00, -1.43985138E-07, -2.07069114E-06, ]
|
|
pressure_GPa: 6.0922E-02
|
|
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
|
|
- [ -7.49521980E-06, 5.18032261E-22, -5.18032261E-22, ]
|
|
- [ 7.49521980E-06, -5.18032261E-22, 5.18032261E-22, ]
|
|
force_length_stats: {min: 7.49521980E-06, max: 7.49521980E-06, mean: 7.49521980E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.85311456
|
|
2 2.00000 1.85311456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 57.573E-27; max= 17.032E-26
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 3.1347E-05; max dE/dt= 3.8392E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000038392132 0.000038392132
|
|
2 0.000000000000 -0.000038392132 -0.000038392132
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35527988774709 1.35525278214934 1.35525278214934
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000749521980 0.00000000000000 -0.00000000000000
|
|
2 0.00000749521980 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 4.3273672E-06 7.4952198E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00038541966596 0.00000000000000 -0.00000000000000
|
|
2 0.00038541966596 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 2.2252215E-04 3.8541967E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 6 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.19588 0.07073 0.18796 0.18796
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371485828378E+00
|
|
hartree : 5.47863679572806E-01
|
|
xc : -3.53735504693803E+00
|
|
Ewald energy : -8.41323117839623E+00
|
|
psp_core : 8.53544439021911E-02
|
|
local_psp : -2.48058632676930E+00
|
|
non_local_psp : 1.92642647262567E+00
|
|
total_energy : -8.85781309771910E+00
|
|
total_energy_eV : -2.41033352362170E+02
|
|
band_energy : 2.34649168407602E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071493E-06 sigma(3 2)= -1.43985138E-07
|
|
sigma(2 2)= -2.07069114E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07069114E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0922E-02 GPa]
|
|
- sigma(1 1)= -6.09225263E-02 sigma(3 2)= -4.23618830E-03
|
|
- sigma(2 2)= -6.09218264E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09218264E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1221644 5.1221644 G(1)= -0.0976140 0.0976150 0.0976150
|
|
R(2)= 5.1222156 -0.0000512 5.1222156 G(2)= 0.0976140 -0.0976130 0.0976130
|
|
R(3)= 5.1222156 5.1222156 -0.0000512 G(3)= 0.0976140 0.0976130 -0.0976130
|
|
Unit cell volume ucvol= 2.6878410E+02 bohr^3
|
|
Angles (23,13,12)= 6.00006616E+01 6.00003308E+01 6.00003308E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 1 187
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 2 188
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 3 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 4 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 5 187
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 6 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8571487031027 -8.857E+00 2.429E-05 3.984E-01
|
|
ETOT 2 -8.8578071527009 -6.584E-04 1.298E-10 5.357E-03
|
|
ETOT 3 -8.8578129713933 -5.819E-06 3.580E-08 1.688E-04
|
|
ETOT 4 -8.8578130970645 -1.257E-07 2.019E-09 1.884E-06
|
|
ETOT 5 -8.8578130982971 -1.233E-09 1.323E-11 5.239E-09
|
|
ETOT 6 -8.8578130982997 -2.689E-12 1.142E-14 4.492E-11
|
|
ETOT 7 -8.8578130982998 -6.750E-14 1.424E-16 7.326E-13
|
|
ETOT 8 -8.8578130982998 2.132E-14 9.790E-18 6.622E-15
|
|
ETOT 9 -8.8578130982998 -5.329E-15 5.356E-20 1.936E-17
|
|
ETOT 10 -8.8578130982998 -1.599E-14 8.366E-22 7.586E-20
|
|
ETOT 11 -8.8578130982998 0.000E+00 1.706E-25 1.299E-21
|
|
|
|
At SCF step 11 vres2 = 1.30E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071644E-06 sigma(3 2)= -7.19925398E-08
|
|
sigma(2 2)= -2.07071040E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071040E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1221644, 5.1221644, ]
|
|
- [ 5.1222156, -0.0000512, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, -0.0000512, ]
|
|
lattice_lengths: [ 7.24383, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 60.001, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: 0.000E+00, res2: 1.299E-21, residm: 1.706E-25, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87968628E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07071644E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07071040E-06, -7.19925398E-08, ]
|
|
- [ 0.00000000E+00, -7.19925398E-08, -2.07071040E-06, ]
|
|
pressure_GPa: 6.0922E-02
|
|
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
|
|
- [ -3.74760967E-06, -5.72598219E-23, 5.72598219E-23, ]
|
|
- [ 3.74760967E-06, 5.72598219E-23, -5.72598219E-23, ]
|
|
force_length_stats: {min: 3.74760967E-06, max: 3.74760967E-06, mean: 3.74760967E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.85311456
|
|
2 2.00000 1.85311456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 57.572E-27; max= 17.058E-26
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.5674E-05; max dE/dt= 1.9196E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000019196065 0.000019196065
|
|
2 0.000000000000 -0.000019196065 -0.000019196065
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35527988774709 1.35526633494821 1.35526633494821
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000374760967 -0.00000000000000 0.00000000000000
|
|
2 0.00000374760967 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.1636835E-06 3.7476097E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00019270982118 -0.00000000000000 0.00000000000000
|
|
2 0.00019270982118 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1126107E-04 1.9270982E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 6 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.19588 0.07073 0.18797 0.18797
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371485742419E+00
|
|
hartree : 5.47863678503055E-01
|
|
xc : -3.53735504660360E+00
|
|
Ewald energy : -8.41323117944823E+00
|
|
psp_core : 8.53544438765847E-02
|
|
local_psp : -2.48058632368560E+00
|
|
non_local_psp : 1.92642647163380E+00
|
|
total_energy : -8.85781309829981E+00
|
|
total_energy_eV : -2.41033352377972E+02
|
|
band_energy : 2.34649167872253E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071644E-06 sigma(3 2)= -7.19925398E-08
|
|
sigma(2 2)= -2.07071040E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071040E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0922E-02 GPa]
|
|
- sigma(1 1)= -6.09225706E-02 sigma(3 2)= -2.11809329E-03
|
|
- sigma(2 2)= -6.09223931E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09223931E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976140 0.0976140 0.0976140
|
|
R(2)= 5.1222156 0.0000000 5.1222156 G(2)= 0.0976140 -0.0976140 0.0976140
|
|
R(3)= 5.1222156 5.1222156 0.0000000 G(3)= 0.0976140 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6878410E+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= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
P newkpt: treating 4 bands with npw= 188 for ikpt= 1 by node 0
|
|
P newkpt: treating 4 bands with npw= 187 for ikpt= 2 by node 0
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8578130984957 -8.858E+00 2.970E-22 2.847E-14
|
|
ETOT 2 -8.8578130984956 9.592E-14 4.816E-24 4.649E-16
|
|
ETOT 3 -8.8578130984957 -7.283E-14 2.175E-21 9.601E-18
|
|
ETOT 4 -8.8578130984957 -7.105E-15 3.751E-23 8.712E-21
|
|
|
|
At SCF step 4 vres2 = 8.71E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071685E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.07071685E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071685E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222156, 5.1222156, ]
|
|
- [ 5.1222156, 0.0000000, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, 0.0000000, ]
|
|
lattice_lengths: [ 7.24391, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: -7.105E-15, res2: 8.712E-21, residm: 3.751E-23, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87966926E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07071685E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07071685E-06, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -2.07071685E-06, ]
|
|
pressure_GPa: 6.0923E-02
|
|
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 1.85311456
|
|
2 2.00000 1.85311456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.101E-24; max= 37.512E-24
|
|
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 1.35527988774709 1.35527988774709 1.35527988774709
|
|
|
|
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= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.12460 -0.01972 0.08362 0.13352
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371485713498E+00
|
|
hartree : 5.47863678147551E-01
|
|
xc : -3.53735504649268E+00
|
|
Ewald energy : -8.41323117979889E+00
|
|
psp_core : 8.53544438680493E-02
|
|
local_psp : -2.48058632266116E+00
|
|
non_local_psp : 1.92642647130642E+00
|
|
total_energy : -8.85781309849573E+00
|
|
total_energy_eV : -2.41033352383303E+02
|
|
band_energy : 2.34649167716556E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071685E-06 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -2.07071685E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071685E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0923E-02 GPa]
|
|
- sigma(1 1)= -6.09225828E-02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -6.09225828E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09225828E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222669 5.1222669 G(1)= -0.0976140 0.0976130 0.0976130
|
|
R(2)= 5.1222156 0.0000512 5.1222156 G(2)= 0.0976140 -0.0976150 0.0976150
|
|
R(3)= 5.1222156 5.1222156 0.0000512 G(3)= 0.0976140 0.0976150 -0.0976150
|
|
Unit cell volume ucvol= 2.6878410E+02 bohr^3
|
|
Angles (23,13,12)= 5.99993384E+01 5.99996692E+01 5.99996692E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00310
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 1 187
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 2 188
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 3 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 4 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 5 187
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 6 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8571483909348 -8.857E+00 2.429E-05 3.986E-01
|
|
ETOT 2 -8.8578071509430 -6.588E-04 1.301E-10 5.358E-03
|
|
ETOT 3 -8.8578129712282 -5.820E-06 3.581E-08 1.690E-04
|
|
ETOT 4 -8.8578130970611 -1.258E-07 2.025E-09 1.889E-06
|
|
ETOT 5 -8.8578130982971 -1.236E-09 1.325E-11 5.246E-09
|
|
ETOT 6 -8.8578130982998 -2.700E-12 1.139E-14 4.501E-11
|
|
ETOT 7 -8.8578130982998 -2.487E-14 1.428E-16 7.340E-13
|
|
ETOT 8 -8.8578130982998 3.375E-14 9.841E-18 6.626E-15
|
|
ETOT 9 -8.8578130982998 1.776E-14 5.340E-20 1.941E-17
|
|
ETOT 10 -8.8578130982998 -1.066E-14 8.422E-22 7.602E-20
|
|
ETOT 11 -8.8578130982998 -3.553E-14 1.712E-25 1.301E-21
|
|
|
|
At SCF step 11 vres2 = 1.30E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071644E-06 sigma(3 2)= 7.19926757E-08
|
|
sigma(2 2)= -2.07071040E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071040E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1222669, 5.1222669, ]
|
|
- [ 5.1222156, 0.0000512, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, 0.0000512, ]
|
|
lattice_lengths: [ 7.24398, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 59.999, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: -3.553E-14, res2: 1.301E-21, residm: 1.712E-25, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87968628E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07071644E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07071040E-06, 7.19926757E-08, ]
|
|
- [ 0.00000000E+00, 7.19926757E-08, -2.07071040E-06, ]
|
|
pressure_GPa: 6.0922E-02
|
|
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
|
|
- [ 3.74761064E-06, -2.88545513E-23, 2.88545513E-23, ]
|
|
- [ -3.74761064E-06, 2.88545513E-23, -2.88545513E-23, ]
|
|
force_length_stats: {min: 3.74761064E-06, max: 3.74761064E-06, mean: 3.74761064E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.85311456
|
|
2 2.00000 1.85311456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 57.572E-27; max= 17.119E-26
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 1.5674E-05; max dE/dt= 1.9196E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000019196070 -0.000019196070
|
|
2 0.000000000000 0.000019196070 0.000019196070
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35527988774709 1.35529344054597 1.35529344054597
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000374761064 -0.00000000000000 0.00000000000000
|
|
2 -0.00000374761064 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.1636840E-06 3.7476106E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00019270987131 -0.00000000000000 0.00000000000000
|
|
2 -0.00019270987131 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.1126110E-04 1.9270987E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 6 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.19588 0.07073 0.18797 0.18797
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371485742419E+00
|
|
hartree : 5.47863678503058E-01
|
|
xc : -3.53735504660361E+00
|
|
Ewald energy : -8.41323117944823E+00
|
|
psp_core : 8.53544438765847E-02
|
|
local_psp : -2.48058632368559E+00
|
|
non_local_psp : 1.92642647163380E+00
|
|
total_energy : -8.85781309829980E+00
|
|
total_energy_eV : -2.41033352377972E+02
|
|
band_energy : 2.34649167872252E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071644E-06 sigma(3 2)= 7.19926757E-08
|
|
sigma(2 2)= -2.07071040E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07071040E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0922E-02 GPa]
|
|
- sigma(1 1)= -6.09225706E-02 sigma(3 2)= 2.11809729E-03
|
|
- sigma(2 2)= -6.09223931E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09223931E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, 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 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1223181 5.1223181 G(1)= -0.0976140 0.0976121 0.0976121
|
|
R(2)= 5.1222156 0.0001024 5.1222156 G(2)= 0.0976140 -0.0976160 0.0976160
|
|
R(3)= 5.1222156 5.1222156 0.0001024 G(3)= 0.0976140 0.0976160 -0.0976160
|
|
Unit cell volume ucvol= 2.6878410E+02 bohr^3
|
|
Angles (23,13,12)= 5.99986768E+01 5.99993384E+01 5.99993384E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00308
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t61o_DS1_WFK
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 1 187
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 2 188
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 3 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 4 188
|
|
- newkpt: read input wf with ikpt,npw= 2 187, make ikpt,npw= 5 187
|
|
- newkpt: read input wf with ikpt,npw= 1 188, make ikpt,npw= 6 188
|
|
_setup2: Arith. and geom. avg. npw (full set) are 187.750 187.749
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8571482339969 -8.857E+00 2.429E-05 3.987E-01
|
|
ETOT 2 -8.8578071494785 -6.589E-04 1.303E-10 5.358E-03
|
|
ETOT 3 -8.8578129705649 -5.821E-06 3.582E-08 1.690E-04
|
|
ETOT 4 -8.8578130964787 -1.259E-07 2.028E-09 1.892E-06
|
|
ETOT 5 -8.8578130977163 -1.238E-09 1.326E-11 5.249E-09
|
|
ETOT 6 -8.8578130977191 -2.718E-12 1.138E-14 4.505E-11
|
|
ETOT 7 -8.8578130977191 -3.908E-14 1.429E-16 7.347E-13
|
|
ETOT 8 -8.8578130977191 8.882E-15 9.866E-18 6.628E-15
|
|
ETOT 9 -8.8578130977191 1.421E-14 5.331E-20 1.944E-17
|
|
ETOT 10 -8.8578130977191 1.243E-14 8.450E-22 7.610E-20
|
|
ETOT 11 -8.8578130977191 -3.908E-14 1.714E-25 1.302E-21
|
|
|
|
At SCF step 11 vres2 = 1.30E-21 < tolvrs= 1.00E-20 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071493E-06 sigma(3 2)= 1.43985274E-07
|
|
sigma(2 2)= -2.07069114E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07069114E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1223181, 5.1223181, ]
|
|
- [ 5.1222156, 0.0001024, 5.1222156, ]
|
|
- [ 5.1222156, 5.1222156, 0.0001024, ]
|
|
lattice_lengths: [ 7.24405, 7.24391, 7.24391, ]
|
|
lattice_angles: [ 59.999, 59.999, 59.999, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6878410E+02
|
|
convergence: {deltae: -3.908E-14, res2: 1.302E-21, residm: 1.714E-25, diffor: null, }
|
|
etotal : -8.85781310E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87970330E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.07071493E-06, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.07069114E-06, 1.43985274E-07, ]
|
|
- [ 0.00000000E+00, 1.43985274E-07, -2.07069114E-06, ]
|
|
pressure_GPa: 6.0922E-02
|
|
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
|
|
- [ 7.49522077E-06, -4.13968804E-22, 4.13968804E-22, ]
|
|
- [ -7.49522077E-06, 4.13968804E-22, -4.13968804E-22, ]
|
|
force_length_stats: {min: 7.49522077E-06, max: 7.49522077E-06, mean: 7.49522077E-06, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.85311456
|
|
2 2.00000 1.85311456
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 57.581E-27; max= 17.143E-26
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 3.1347E-05; max dE/dt= 3.8392E-05; dE/dt below (all hartree)
|
|
1 0.000000000000 -0.000038392137 -0.000038392137
|
|
2 0.000000000000 0.000038392137 0.000038392137
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35527988774709 1.35530699334485 1.35530699334485
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000749522077 -0.00000000000000 0.00000000000000
|
|
2 -0.00000749522077 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.3273677E-06 7.4952208E-06 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00038541971608 -0.00000000000000 0.00000000000000
|
|
2 -0.00038541971608 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.2252218E-04 3.8541972E-04 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.244431285000 10.244431285000 10.244431285000 bohr
|
|
= 5.421119550988 5.421119550988 5.421119550988 angstroms
|
|
prteigrs : about to open file t61o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18797 Average Vxc (hartree)= -0.35300
|
|
Eigenvalues (hartree) for nkpt= 6 k points:
|
|
kpt# 1, nband= 4, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced coord)
|
|
-0.19588 0.07073 0.18797 0.18797
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01371485828378E+00
|
|
hartree : 5.47863679572803E-01
|
|
xc : -3.53735504693802E+00
|
|
Ewald energy : -8.41323117839622E+00
|
|
psp_core : 8.53544439021911E-02
|
|
local_psp : -2.48058632676930E+00
|
|
non_local_psp : 1.92642647262567E+00
|
|
total_energy : -8.85781309771911E+00
|
|
total_energy_eV : -2.41033352362170E+02
|
|
band_energy : 2.34649168407552E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.07071493E-06 sigma(3 2)= 1.43985274E-07
|
|
sigma(2 2)= -2.07069114E-06 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.07069114E-06 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 6.0922E-02 GPa]
|
|
- sigma(1 1)= -6.09225263E-02 sigma(3 2)= 4.23619230E-03
|
|
- sigma(2 2)= -6.09218264E-02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -6.09218264E-02 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: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 188, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 1, rfstrs: 3, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
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 5.1222156 5.1222156 G(1)= -0.0976140 0.0976140 0.0976140
|
|
R(2)= 5.1222156 0.0000000 5.1222156 G(2)= 0.0976140 -0.0976140 0.0976140
|
|
R(3)= 5.1222156 5.1222156 0.0000000 G(3)= 0.0976140 0.0976140 -0.0976140
|
|
Unit cell volume ucvol= 2.6878410E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 6.000 => boxcut(ratio)= 2.00312
|
|
--------------------------------------------------------------------------------
|
|
|
|
symkchk : k-point set has full space-group symmetry.
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 5
|
|
2) idir= 1 ipert= 6
|
|
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 16 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 3 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.7082898464526 -7.417E+00 1.311E-01 7.378E+01
|
|
ETOT 2 1.5263915884599 -1.819E-01 1.305E-04 1.852E+00
|
|
ETOT 3 1.5233072143459 -3.084E-03 2.383E-06 6.248E-02
|
|
ETOT 4 1.5232161070970 -9.111E-05 6.707E-08 8.388E-04
|
|
ETOT 5 1.5232150537828 -1.053E-06 1.213E-09 5.653E-07
|
|
ETOT 6 1.5232150527201 -1.063E-09 1.049E-12 3.614E-09
|
|
ETOT 7 1.5232150527149 -5.261E-12 4.390E-15 2.200E-11
|
|
ETOT 8 1.5232150527148 -4.086E-14 4.131E-17 1.597E-14
|
|
ETOT 9 1.5232150527148 3.553E-15 1.858E-20 1.629E-16
|
|
ETOT 10 1.5232150527148 -1.776E-14 1.895E-22 1.912E-18
|
|
ETOT 11 1.5232150527148 -5.329E-15 2.944E-24 2.248E-21
|
|
|
|
At SCF step 11 vres2 = 2.25E-21 < tolvrs= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.824E-25; max= 29.441E-25
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 9.44720437E+00 eigvalue= -6.30574373E-01 local= -3.41249473E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 2.80987318E+00 Hartree= 2.26099185E-01 xc= -2.73936152E-01
|
|
kin1= -1.20027160E+01
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 1.85337673E+00 enl1= -5.61892532E+00
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -7.60209308E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= -4.05040288E-01 fr.kin= 7.64903247E+00 fr.loc= 2.33258418E+00
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 3.29311055E+00 fr.xc= -3.23054369E-01 Ewald= -3.50667886E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 8.53544439E-02
|
|
Resulting in :
|
|
2DEtotal= 0.1523215053E+01 Ha. Also 2DEtotal= 0.414487895008E+02 eV
|
|
(2DErelax= -7.6020930822E+00 Ha. 2DEnonrelax= 9.1253081349E+00 Ha)
|
|
( non-var. 2DEtotal : 1.5232150527E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Found 8 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 6 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-20, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.6415456502294 -4.211E+00 3.914E-02 2.151E+02
|
|
ETOT 2 0.97213839137314 -6.694E-01 4.411E-04 1.625E+00
|
|
ETOT 3 0.96776363236300 -4.375E-03 1.258E-06 1.304E-01
|
|
ETOT 4 0.96752439354543 -2.392E-04 2.252E-07 7.103E-04
|
|
ETOT 5 0.96752343003400 -9.635E-07 8.392E-10 2.383E-06
|
|
ETOT 6 0.96752342670077 -3.333E-09 3.413E-12 1.797E-08
|
|
ETOT 7 0.96752342665359 -4.718E-11 7.808E-14 1.393E-10
|
|
ETOT 8 0.96752342665318 -4.077E-13 4.915E-16 1.632E-12
|
|
ETOT 9 0.96752342665310 -8.260E-14 2.910E-18 1.825E-15
|
|
ETOT 10 0.96752342665311 1.243E-14 6.651E-21 1.144E-17
|
|
ETOT 11 0.96752342665311 0.000E+00 4.416E-23 8.575E-21
|
|
|
|
At SCF step 11 vres2 = 8.57E-21 < tolvrs= 1.00E-20 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 82.429E-25; max= 44.159E-24
|
|
|
|
Seventeen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.22063354E+00 eigvalue= -6.91470844E-01 local= -2.23755636E+00
|
|
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -5.95988834E+00 Hartree= 2.51498280E+00 xc= -4.02615256E-01
|
|
kin1= -5.49891331E+00
|
|
8,9,10: eventually, occupation + non-local contributions
|
|
edocc= 0.00000000E+00 enl0= 7.94825779E-01 enl1= 3.74771017E-01
|
|
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.88523097E+00
|
|
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.hart= 1.11209531E-01 fr.kin= 3.29643541E+00 fr.loc= -1.00835626E+00
|
|
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.nonl= 2.99431775E-01 fr.xc= -1.51068547E-03 Ewald= 3.15554463E+00
|
|
17 Non-relaxation contributions : pseudopotential core energy
|
|
pspcore= 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.9675234267E+00 Ha. Also 2DEtotal= 0.263276513562E+02 eV
|
|
(2DErelax= -4.8852309678E+00 Ha. 2DEnonrelax= 5.8527543945E+00 Ha)
|
|
( non-var. 2DEtotal : 9.6752342665E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
cartesian coordinates for strain terms (1/ucvol factor
|
|
for elastic tensor components not included)
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 2 4 0.0000000000 0.0000000000
|
|
1 1 3 4 0.0000000000 0.0000000000
|
|
1 1 1 5 0.0000000000 0.0000000000
|
|
1 1 1 6 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 4 0.0000000000 0.0000000000
|
|
2 1 3 4 0.0000000000 0.0000000000
|
|
2 1 1 5 -0.0000000000 0.0000000000
|
|
2 1 1 6 -0.9598033691 0.0000000000
|
|
|
|
3 1 1 4 0.0000000000 0.0000000000
|
|
3 1 2 4 0.0000000000 0.0000000000
|
|
3 1 1 5 -0.0000000000 0.0000000000
|
|
3 1 1 6 -0.9598033691 0.0000000000
|
|
|
|
1 2 2 4 0.0000000000 0.0000000000
|
|
1 2 3 4 0.0000000000 0.0000000000
|
|
1 2 1 5 -0.0000000000 0.0000000000
|
|
1 2 1 6 0.0000000000 0.0000000000
|
|
|
|
2 2 1 4 0.0000000000 0.0000000000
|
|
2 2 3 4 0.0000000000 0.0000000000
|
|
2 2 1 5 0.0000000000 0.0000000000
|
|
2 2 1 6 0.9598033691 0.0000000000
|
|
|
|
3 2 1 4 0.0000000000 0.0000000000
|
|
3 2 2 4 0.0000000000 0.0000000000
|
|
3 2 1 5 0.0000000000 0.0000000000
|
|
3 2 1 6 0.9598033691 0.0000000000
|
|
|
|
1 4 2 1 0.0000000000 0.0000000000
|
|
1 4 3 1 0.0000000000 0.0000000000
|
|
1 4 2 2 0.0000000000 0.0000000000
|
|
1 4 3 2 0.0000000000 0.0000000000
|
|
|
|
2 4 1 1 0.0000000000 0.0000000000
|
|
2 4 3 1 0.0000000000 0.0000000000
|
|
2 4 1 2 0.0000000000 0.0000000000
|
|
2 4 3 2 0.0000000000 0.0000000000
|
|
|
|
3 4 1 1 0.0000000000 0.0000000000
|
|
3 4 2 1 0.0000000000 0.0000000000
|
|
3 4 1 2 0.0000000000 0.0000000000
|
|
3 4 2 2 0.0000000000 0.0000000000
|
|
|
|
1 5 1 5 1.5232150527 0.0000000000
|
|
1 5 1 6 0.0000000004 0.0000000000
|
|
|
|
2 5 1 5 0.6048410089 0.0000000000
|
|
2 5 1 6 0.0000000011 0.0000000000
|
|
|
|
3 5 1 5 0.6048410088 0.0000000000
|
|
3 5 1 6 0.0000000011 0.0000000000
|
|
|
|
1 6 1 5 -0.0000000000 0.0000000000
|
|
1 6 1 6 0.9675234267 0.0000000000
|
|
|
|
2 6 1 5 0.0000000000 0.0000000000
|
|
2 6 1 6 0.0000000000 0.0000000000
|
|
|
|
3 6 1 5 0.0000000000 0.0000000000
|
|
3 6 1 6 -0.0000000000 0.0000000000
|
|
|
|
|
|
Rigid-atom elastic tensor , in cartesian coordinates,
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 5 1 5 0.0056670579 0.0000000000
|
|
1 5 1 6 0.0000000000 0.0000000000
|
|
|
|
2 5 1 5 0.0022502857 0.0000000000
|
|
2 5 1 6 0.0000000000 0.0000000000
|
|
|
|
3 5 1 5 0.0022502857 0.0000000000
|
|
3 5 1 6 0.0000000000 0.0000000000
|
|
|
|
1 6 1 5 -0.0000000000 0.0000000000
|
|
1 6 1 6 0.0035996305 0.0000000000
|
|
|
|
2 6 1 5 0.0000000000 0.0000000000
|
|
2 6 1 6 0.0000000000 0.0000000000
|
|
|
|
3 6 1 5 0.0000000000 0.0000000000
|
|
3 6 1 6 -0.0000000000 0.0000000000
|
|
|
|
Internal strain coupling parameters, in cartesian coordinates,
|
|
zero average net force deriv. has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 5 0.0000000000 0.0000000000
|
|
1 1 1 6 0.1873805080 0.0000000000
|
|
|
|
2 1 1 5 0.0000000000 0.0000000000
|
|
2 1 1 6 0.0000000000 0.0000000000
|
|
|
|
3 1 1 5 -0.0000000000 0.0000000000
|
|
3 1 1 6 -0.0000000000 0.0000000000
|
|
|
|
1 2 1 5 -0.0000000000 0.0000000000
|
|
1 2 1 6 -0.1873805080 0.0000000000
|
|
|
|
2 2 1 5 -0.0000000000 0.0000000000
|
|
2 2 1 6 -0.0000000000 0.0000000000
|
|
|
|
3 2 1 5 0.0000000000 0.0000000000
|
|
3 2 1 6 0.0000000000 0.0000000000
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0244431285E+01 1.0244431285E+01 1.0244431285E+01 Bohr
|
|
amu 2.80855000E+01
|
|
diemac 1.20000000E+01
|
|
ecut 6.00000000E+00 Hartree
|
|
ecutsm 5.00000000E-01 Hartree
|
|
etotal1 -8.8578130985E+00
|
|
etotal2 -8.8578130750E+00
|
|
etotal3 -8.8578130871E+00
|
|
etotal4 -8.8578130985E+00
|
|
etotal5 -8.8578131093E+00
|
|
etotal6 -8.8578131195E+00
|
|
etotal7 -8.8578130977E+00
|
|
etotal8 -8.8578130983E+00
|
|
etotal9 -8.8578130985E+00
|
|
etotal10 -8.8578130983E+00
|
|
etotal11 -8.8578130977E+00
|
|
etotal12 9.6752342665E-01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart7 -7.4952197955E-06 5.1803226114E-22 -5.1803226114E-22
|
|
7.4952197955E-06 -5.1803226114E-22 5.1803226114E-22
|
|
fcart8 -3.7476096683E-06 -5.7259821939E-23 5.7259821939E-23
|
|
3.7476096683E-06 5.7259821939E-23 -5.7259821939E-23
|
|
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 3.7476106431E-06 -2.8854551266E-23 2.8854551266E-23
|
|
-3.7476106431E-06 2.8854551266E-23 -2.8854551266E-23
|
|
fcart11 7.4952207701E-06 -4.1396880393E-22 4.1396880393E-22
|
|
-7.4952207701E-06 4.1396880393E-22 -4.1396880393E-22
|
|
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
getwfk6 1
|
|
getwfk7 1
|
|
getwfk8 1
|
|
getwfk9 1
|
|
getwfk10 1
|
|
getwfk11 1
|
|
getwfk12 4
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt3 -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
kpt7 -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
kpt8 -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
kpt9 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt10 -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
kpt11 -2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 1
|
|
kptopt3 1
|
|
kptopt4 1
|
|
kptopt5 1
|
|
kptopt6 1
|
|
kptopt7 1
|
|
kptopt8 1
|
|
kptopt9 1
|
|
kptopt10 1
|
|
kptopt11 1
|
|
kptopt12 2
|
|
kptrlatt1 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlatt2 2 -2 2 2 2 -2 -2 2 2
|
|
kptrlatt3 2 -2 2 2 2 -2 -2 2 2
|
|
kptrlatt4 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlatt5 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlatt6 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlatt7 2 -2 2 2 2 -2 -2 2 2
|
|
kptrlatt8 2 -2 2 2 2 -2 -2 2 2
|
|
kptrlatt9 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlatt10 2 -2 2 2 2 -2 -2 2 2
|
|
kptrlatt11 2 -2 2 2 2 -2 -2 2 2
|
|
kptrlatt12 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen1 2.04888626E+01
|
|
kptrlen2 2.04880430E+01
|
|
kptrlen3 2.04884528E+01
|
|
kptrlen4 2.04888626E+01
|
|
kptrlen5 2.04888626E+01
|
|
kptrlen6 2.04888626E+01
|
|
kptrlen7 2.04888626E+01
|
|
kptrlen8 2.04888626E+01
|
|
kptrlen9 2.04888626E+01
|
|
kptrlen10 2.04888626E+01
|
|
kptrlen11 2.04888626E+01
|
|
kptrlen12 2.04888626E+01
|
|
P mkmem1 2
|
|
P mkmem2 3
|
|
P mkmem3 3
|
|
P mkmem4 2
|
|
P mkmem5 3
|
|
P mkmem6 3
|
|
P mkmem7 6
|
|
P mkmem8 6
|
|
P mkmem9 2
|
|
P mkmem10 6
|
|
P mkmem11 6
|
|
P mkmem12 16
|
|
P mkqmem1 2
|
|
P mkqmem2 3
|
|
P mkqmem3 3
|
|
P mkqmem4 2
|
|
P mkqmem5 3
|
|
P mkqmem6 3
|
|
P mkqmem7 6
|
|
P mkqmem8 6
|
|
P mkqmem9 2
|
|
P mkqmem10 6
|
|
P mkqmem11 6
|
|
P mkqmem12 16
|
|
P mk1mem1 2
|
|
P mk1mem2 3
|
|
P mk1mem3 3
|
|
P mk1mem4 2
|
|
P mk1mem5 3
|
|
P mk1mem6 3
|
|
P mk1mem7 6
|
|
P mk1mem8 6
|
|
P mk1mem9 2
|
|
P mk1mem10 6
|
|
P mk1mem11 6
|
|
P mk1mem12 16
|
|
natom 2
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
nband6 4
|
|
nband7 4
|
|
nband8 4
|
|
nband9 4
|
|
nband10 4
|
|
nband11 4
|
|
nband12 4
|
|
ndtset 12
|
|
ngfft 16 16 16
|
|
nkpt1 2
|
|
nkpt2 3
|
|
nkpt3 3
|
|
nkpt4 2
|
|
nkpt5 3
|
|
nkpt6 3
|
|
nkpt7 6
|
|
nkpt8 6
|
|
nkpt9 2
|
|
nkpt10 6
|
|
nkpt11 6
|
|
nkpt12 16
|
|
nloc_alg 3
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 0
|
|
nqpt4 0
|
|
nqpt5 0
|
|
nqpt6 0
|
|
nqpt7 0
|
|
nqpt8 0
|
|
nqpt9 0
|
|
nqpt10 0
|
|
nqpt11 0
|
|
nqpt12 1
|
|
nsym1 48
|
|
nsym2 16
|
|
nsym3 16
|
|
nsym4 48
|
|
nsym5 16
|
|
nsym6 16
|
|
nsym7 8
|
|
nsym8 8
|
|
nsym9 48
|
|
nsym10 8
|
|
nsym11 8
|
|
nsym12 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000
|
|
occ6 2.000000 2.000000 2.000000 2.000000
|
|
occ7 2.000000 2.000000 2.000000 2.000000
|
|
occ8 2.000000 2.000000 2.000000 2.000000
|
|
occ9 2.000000 2.000000 2.000000 2.000000
|
|
occ10 2.000000 2.000000 2.000000 2.000000
|
|
occ11 2.000000 2.000000 2.000000 2.000000
|
|
occ12 2.000000 2.000000 2.000000 2.000000
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 0
|
|
optdriver5 0
|
|
optdriver6 0
|
|
optdriver7 0
|
|
optdriver8 0
|
|
optdriver9 0
|
|
optdriver10 0
|
|
optdriver11 0
|
|
optdriver12 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 0
|
|
prtpot5 0
|
|
prtpot6 0
|
|
prtpot7 0
|
|
prtpot8 0
|
|
prtpot9 0
|
|
prtpot10 0
|
|
prtpot11 0
|
|
prtpot12 1
|
|
prtvol 1
|
|
rfdir1 1 1 1
|
|
rfdir2 1 1 1
|
|
rfdir3 1 1 1
|
|
rfdir4 1 1 1
|
|
rfdir5 1 1 1
|
|
rfdir6 1 1 1
|
|
rfdir7 1 1 1
|
|
rfdir8 1 1 1
|
|
rfdir9 1 1 1
|
|
rfdir10 1 1 1
|
|
rfdir11 1 1 1
|
|
rfdir12 1 0 0
|
|
rfstrs1 0
|
|
rfstrs2 0
|
|
rfstrs3 0
|
|
rfstrs4 0
|
|
rfstrs5 0
|
|
rfstrs6 0
|
|
rfstrs7 0
|
|
rfstrs8 0
|
|
rfstrs9 0
|
|
rfstrs10 0
|
|
rfstrs11 0
|
|
rfstrs12 3
|
|
rprim1 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
|
|
rprim2 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
4.9998000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
4.9998000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim3 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
4.9999000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
4.9999000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim4 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
|
|
rprim5 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0001000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0001000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim6 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0002000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0002000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim7 0.0000000000E+00 4.9999000000E-01 4.9999000000E-01
|
|
5.0000000000E-01 -1.0000000000E-05 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -1.0000000000E-05
|
|
rprim8 0.0000000000E+00 4.9999500000E-01 4.9999500000E-01
|
|
5.0000000000E-01 -5.0000000000E-06 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-06
|
|
rprim9 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
|
|
rprim10 0.0000000000E+00 5.0000500000E-01 5.0000500000E-01
|
|
5.0000000000E-01 5.0000000000E-06 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-06
|
|
rprim11 0.0000000000E+00 5.0001000000E-01 5.0001000000E-01
|
|
5.0000000000E-01 1.0000000000E-05 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 1.0000000000E-05
|
|
rprim12 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
|
|
shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk2 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk3 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk5 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk6 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk7 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk8 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk9 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
shiftk10 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk11 5.00000000E-01 -5.00000000E-01 5.00000000E-01
|
|
shiftk12 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup1 227
|
|
spgroup2 141
|
|
spgroup3 141
|
|
spgroup4 227
|
|
spgroup5 141
|
|
spgroup6 141
|
|
spgroup7 74
|
|
spgroup8 74
|
|
spgroup9 227
|
|
spgroup10 74
|
|
spgroup11 74
|
|
spgroup12 227
|
|
strten1 -2.0706227623E-06 -2.0706227623E-06 -2.0706227623E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 -2.2973072426E-06 -2.1607928507E-06 -2.1607928507E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 -2.1840557902E-06 -2.1157593728E-06 -2.1157593728E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 -2.0707168501E-06 -2.0707168501E-06 -2.0707168501E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 -1.9572906734E-06 -2.0256651303E-06 -2.0256651303E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten6 -1.8437770705E-06 -1.9806043751E-06 -1.9806043751E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 -2.0707149302E-06 -2.0706911392E-06 -2.0706911392E-06
|
|
-1.4398513790E-07 0.0000000000E+00 0.0000000000E+00
|
|
strten8 -2.0707164359E-06 -2.0707104002E-06 -2.0707104002E-06
|
|
-7.1992539767E-08 0.0000000000E+00 0.0000000000E+00
|
|
strten9 -2.0707168501E-06 -2.0707168501E-06 -2.0707168501E-06
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten10 -2.0707164360E-06 -2.0707104004E-06 -2.0707104004E-06
|
|
7.1992675717E-08 0.0000000000E+00 0.0000000000E+00
|
|
strten11 -2.0707149304E-06 -2.0706911392E-06 -2.0706911392E-06
|
|
1.4398527377E-07 0.0000000000E+00 0.0000000000E+00
|
|
strten12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symafm1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm2 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm3 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm4 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm5 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm6 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm7 1 1 1 1 1 1 1 1
|
|
symafm8 1 1 1 1 1 1 1 1
|
|
symafm9 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symafm10 1 1 1 1 1 1 1 1
|
|
symafm11 1 1 1 1 1 1 1 1
|
|
symafm12 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1
|
|
symrel1 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
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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symrel6 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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0 -1 1 -1 0 1 0 0 1 0 1 -1 1 0 -1 0 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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0 1 -1 0 1 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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symrel8 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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symrel9 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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symrel10 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
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symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons1 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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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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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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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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tnons2 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tnons3 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tnons4 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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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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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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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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tnons5 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tnons6 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tnons7 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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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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tnons8 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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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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tnons9 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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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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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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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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tnons10 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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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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tnons11 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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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000
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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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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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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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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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tolvrs1 1.00000000E-12
|
|
tolvrs2 1.00000000E-20
|
|
tolvrs3 1.00000000E-20
|
|
tolvrs4 1.00000000E-20
|
|
tolvrs5 1.00000000E-20
|
|
tolvrs6 1.00000000E-20
|
|
tolvrs7 1.00000000E-20
|
|
tolvrs8 1.00000000E-20
|
|
tolvrs9 1.00000000E-20
|
|
tolvrs10 1.00000000E-20
|
|
tolvrs11 1.00000000E-20
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tolvrs12 1.00000000E-20
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|
typat 1 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.25000 0.50000 0.25000
|
|
wtk3 0.25000 0.50000 0.25000
|
|
wtk4 0.75000 0.25000
|
|
wtk5 0.50000 0.25000 0.25000
|
|
wtk6 0.50000 0.25000 0.25000
|
|
wtk7 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk8 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk9 0.75000 0.25000
|
|
wtk10 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk11 0.12500 0.25000 0.25000 0.12500 0.12500 0.12500
|
|
wtk12 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
|
|
0.06250 0.06250 0.06250 0.06250
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552256766E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552527821E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3553069933E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3553340989E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552527821E+00 1.3552527821E+00
|
|
xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552663349E+00 1.3552663349E+00
|
|
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552934405E+00 1.3552934405E+00
|
|
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3553069933E+00 1.3553069933E+00
|
|
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3552798877E+00 1.3552798877E+00 1.3552798877E+00
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5610053769E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5610565991E+00 2.5611078212E+00 2.5611078213E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611590434E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5612102656E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078213E+00 2.5610565991E+00 2.5610565991E+00
|
|
xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5610822102E+00 2.5610822102E+00
|
|
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078213E+00 2.5611334323E+00 2.5611334323E+00
|
|
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078213E+00 2.5611590434E+00 2.5611590434E+00
|
|
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5611078212E+00 2.5611078212E+00 2.5611078212E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
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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] Metric tensor formulation of strain in density-functional perturbation theory,
|
|
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
|
|
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.8 wall= 5.8
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 141 WARNINGs and 39 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.8 wall= 5.8
|