mirror of https://github.com/abinit/abinit.git
4163 lines
278 KiB
Plaintext
4163 lines
278 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 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 : Wed 6 Nov 2024.
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- ( at 20h16 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v4_t24/t24.abi
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- output file -> t24.abo
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- root for input files -> t24i
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- root for output files -> t24o
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DATASET 1 : magnetic group, Shubnikov type III
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Fedorov space group P4 (# 75); Bravais tP (primitive tetrag.)
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Magnetic point group 4' (# 13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.453 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type III
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Fedorov space group P4_1 (# 76); Bravais tP (primitive tetrag.)
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Magnetic point group 4' (# 13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.453 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type III
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Fedorov space group P4_2 (# 77); Bravais tP (primitive tetrag.)
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Magnetic point group 4' (# 13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.453 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 4 : magnetic group, Shubnikov type III
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Fedorov space group P4_3 (# 78); Bravais tP (primitive tetrag.)
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Magnetic point group 4' (# 13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.453 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 5 : magnetic group, Shubnikov type III
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Fedorov space group I4 (# 79); Bravais tI (body-center tetrag.)
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Magnetic point group 4' (# 13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 8 nfft = 216 nkpt = 1
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================================================================================
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P This job should need less than 1.272 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 6 : magnetic group, Shubnikov type III
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Fedorov space group I4_1 (# 80); Bravais tI (body-center tetrag.)
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Magnetic point group 4' (# 13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 8 nfft = 216 nkpt = 1
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================================================================================
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P This job should need less than 1.272 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 7 : magnetic group, Shubnikov type III
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Fedorov space group P-4 (# 81); Bravais tP (primitive tetrag.)
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Magnetic point group -4' (# 14)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.453 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 8 : magnetic group, Shubnikov type III
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Fedorov space group I-4 (# 82); Bravais tI (body-center tetrag.)
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Magnetic point group -4' (# 14)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 8 nfft = 216 nkpt = 1
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================================================================================
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P This job should need less than 1.272 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 9 : magnetic group, Shubnikov type III
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Fedorov space group P4/m (# 83); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m (# 19)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 10 : magnetic group, Shubnikov type III
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Fedorov space group P4/m (# 83); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m' (# 17)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 11 : magnetic group, Shubnikov type III
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Fedorov space group P4/m (# 83); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m' (# 18)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 12 : magnetic group, Shubnikov type III
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Fedorov space group P4_2/m (# 84); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m (# 19)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 13 : magnetic group, Shubnikov type III
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Fedorov space group P4_2/m (# 84); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m' (# 17)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 14 : magnetic group, Shubnikov type III
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Fedorov space group P4_2/m (# 84); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m' (# 18)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 15 : magnetic group, Shubnikov type III
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Fedorov space group P4/n (# 85); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m (# 19)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 16 : magnetic group, Shubnikov type III
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Fedorov space group P4/n (# 85); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m' (# 17)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 17 : magnetic group, Shubnikov type III
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Fedorov space group P4/n (# 85); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m' (# 18)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 18 : magnetic group, Shubnikov type III
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Fedorov space group P4_2/n (# 86); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m (# 19)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 18.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.472 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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|
================================================================================
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DATASET 19 : magnetic group, Shubnikov type III
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Fedorov space group P4_2/n (# 86); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m' (# 17)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 19.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
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- mband = 8 mffmem = 1 mkmem = 1
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|
mpw = 11 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.472 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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|
================================================================================
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DATASET 20 : magnetic group, Shubnikov type III
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|
Fedorov space group P4_2/n (# 86); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m' (# 18)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 20.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 21 : magnetic group, Shubnikov type III
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|
Fedorov space group I4/m (# 87); Bravais tI (body-center tetrag.)
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Magnetic point group 4'/m (# 19)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 21.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4/m (# 87); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4/m' (# 17)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 22.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4/m (# 87); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'/m' (# 18)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4_1/a (# 88); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'/m (# 19)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4_1/a (# 88); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4/m' (# 17)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4_1/a (# 88); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'/m' (# 18)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4 2 2 (# 89); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 27.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4 2 2 (# 89); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4 2 2 (# 89); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4 2_1 2 (# 90); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4 2_1 2 (# 90); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4 2_1 2 (# 90); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 32.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_1 2 2 (# 91); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 33.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_1 2 2 (# 91); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 34.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_1 2 2 (# 91); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 35.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_1 2_1 2 (# 92); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 36.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_1 2_1 2 (# 92); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 37.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_1 2_1 2 (# 92); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 38.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_2 2 2 (# 93); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 39.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_2 2 2 (# 93); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 40.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_2 2 2 (# 93); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 41.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_2 2_1 2 (# 94); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 42.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_2 2_1 2 (# 94); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 43.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 44 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_2 2_1 2 (# 94); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 44.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_3 2 2 (# 95); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 45.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_3 2 2 (# 95); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 46.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 47 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_3 2 2 (# 95); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 47.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 48 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_3 2_1 2 (# 96); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 48.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 49 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_3 2_1 2 (# 96); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 49.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 50 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4_3 2_1 2 (# 96); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 50.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.472 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 51 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 51.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 52 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 52.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 53 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4 2 2 (# 97); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 53.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 54 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4_1 2 2 (# 98); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 54.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 55 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4_1 2 2 (# 98); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 42'2' (# 15)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 55.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 56 : magnetic group, Shubnikov type III
|
|
Fedorov space group I4_1 2 2 (# 98); Bravais tI (body-center tetrag.)
|
|
Magnetic point group 4'22' (# 16)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 56.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 8 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.288 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell1 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell3 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell5 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell6 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell7 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell8 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell13 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell14 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell15 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell16 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell17 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell18 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell19 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell20 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell22 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell23 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell24 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell25 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell26 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell27 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell28 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell29 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell30 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell31 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell32 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell33 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell34 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell35 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell36 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell37 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell38 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell39 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell40 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell41 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell42 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell43 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell44 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell45 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell46 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell47 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell48 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell49 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell50 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell51 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell52 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell53 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell54 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell55 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell56 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
ecut 1.00000000E+00 Hartree
|
|
- fftalg 512
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42 43 44 45 46 47 48 49 50
|
|
51 52 53 54 55 56
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom1 4
|
|
natom2 4
|
|
natom3 4
|
|
natom4 4
|
|
natom5 4
|
|
natom6 4
|
|
natom7 4
|
|
natom8 4
|
|
natom9 8
|
|
natom10 8
|
|
natom11 8
|
|
natom12 8
|
|
natom13 8
|
|
natom14 8
|
|
natom15 8
|
|
natom16 8
|
|
natom17 8
|
|
natom18 8
|
|
natom19 8
|
|
natom20 8
|
|
natom21 8
|
|
natom22 8
|
|
natom23 8
|
|
natom24 8
|
|
natom25 8
|
|
natom26 8
|
|
natom27 8
|
|
natom28 8
|
|
natom29 8
|
|
natom30 8
|
|
natom31 8
|
|
natom32 8
|
|
natom33 8
|
|
natom34 8
|
|
natom35 8
|
|
natom36 8
|
|
natom37 8
|
|
natom38 8
|
|
natom39 8
|
|
natom40 8
|
|
natom41 8
|
|
natom42 8
|
|
natom43 8
|
|
natom44 8
|
|
natom45 8
|
|
natom46 8
|
|
natom47 8
|
|
natom48 8
|
|
natom49 8
|
|
natom50 8
|
|
natom51 8
|
|
natom52 8
|
|
natom53 8
|
|
natom54 8
|
|
natom55 8
|
|
natom56 8
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
nband6 4
|
|
nband7 4
|
|
nband8 4
|
|
nband9 8
|
|
nband10 8
|
|
nband11 8
|
|
nband12 8
|
|
nband13 8
|
|
nband14 8
|
|
nband15 8
|
|
nband16 8
|
|
nband17 8
|
|
nband18 8
|
|
nband19 8
|
|
nband20 8
|
|
nband21 8
|
|
nband22 8
|
|
nband23 8
|
|
nband24 8
|
|
nband25 8
|
|
nband26 8
|
|
nband27 8
|
|
nband28 8
|
|
nband29 8
|
|
nband30 8
|
|
nband31 8
|
|
nband32 8
|
|
nband33 8
|
|
nband34 8
|
|
nband35 8
|
|
nband36 8
|
|
nband37 8
|
|
nband38 8
|
|
nband39 8
|
|
nband40 8
|
|
nband41 8
|
|
nband42 8
|
|
nband43 8
|
|
nband44 8
|
|
nband45 8
|
|
nband46 8
|
|
nband47 8
|
|
nband48 8
|
|
nband49 8
|
|
nband50 8
|
|
nband51 8
|
|
nband52 8
|
|
nband53 8
|
|
nband54 8
|
|
nband55 8
|
|
nband56 8
|
|
ndtset 56
|
|
ngfft1 8 8 10
|
|
ngfft2 8 8 10
|
|
ngfft3 8 8 10
|
|
ngfft4 8 8 10
|
|
ngfft5 6 6 6
|
|
ngfft6 6 6 6
|
|
ngfft7 8 8 10
|
|
ngfft8 6 6 6
|
|
ngfft9 8 8 10
|
|
ngfft10 8 8 10
|
|
ngfft11 8 8 10
|
|
ngfft12 8 8 10
|
|
ngfft13 8 8 10
|
|
ngfft14 8 8 10
|
|
ngfft15 8 8 10
|
|
ngfft16 8 8 10
|
|
ngfft17 8 8 10
|
|
ngfft18 8 8 10
|
|
ngfft19 8 8 10
|
|
ngfft20 8 8 10
|
|
ngfft21 6 6 6
|
|
ngfft22 6 6 6
|
|
ngfft23 6 6 6
|
|
ngfft24 6 6 6
|
|
ngfft25 6 6 6
|
|
ngfft26 6 6 6
|
|
ngfft27 8 8 10
|
|
ngfft28 8 8 10
|
|
ngfft29 8 8 10
|
|
ngfft30 8 8 10
|
|
ngfft31 8 8 10
|
|
ngfft32 8 8 10
|
|
ngfft33 8 8 10
|
|
ngfft34 8 8 10
|
|
ngfft35 8 8 10
|
|
ngfft36 8 8 10
|
|
ngfft37 8 8 10
|
|
ngfft38 8 8 10
|
|
ngfft39 8 8 10
|
|
ngfft40 8 8 10
|
|
ngfft41 8 8 10
|
|
ngfft42 8 8 10
|
|
ngfft43 8 8 10
|
|
ngfft44 8 8 10
|
|
ngfft45 8 8 10
|
|
ngfft46 8 8 10
|
|
ngfft47 8 8 10
|
|
ngfft48 8 8 10
|
|
ngfft49 8 8 10
|
|
ngfft50 8 8 10
|
|
ngfft51 6 6 6
|
|
ngfft52 6 6 6
|
|
ngfft53 6 6 6
|
|
ngfft54 6 6 6
|
|
ngfft55 6 6 6
|
|
ngfft56 6 6 6
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym1 4
|
|
nsym2 4
|
|
nsym3 4
|
|
nsym4 4
|
|
nsym5 4
|
|
nsym6 4
|
|
nsym7 4
|
|
nsym8 4
|
|
nsym9 8
|
|
nsym10 8
|
|
nsym11 8
|
|
nsym12 8
|
|
nsym13 8
|
|
nsym14 8
|
|
nsym15 8
|
|
nsym16 8
|
|
nsym17 8
|
|
nsym18 8
|
|
nsym19 8
|
|
nsym20 8
|
|
nsym21 8
|
|
nsym22 8
|
|
nsym23 8
|
|
nsym24 8
|
|
nsym25 8
|
|
nsym26 8
|
|
nsym27 8
|
|
nsym28 8
|
|
nsym29 8
|
|
nsym30 8
|
|
nsym31 8
|
|
nsym32 8
|
|
nsym33 8
|
|
nsym34 8
|
|
nsym35 8
|
|
nsym36 8
|
|
nsym37 8
|
|
nsym38 8
|
|
nsym39 8
|
|
nsym40 8
|
|
nsym41 8
|
|
nsym42 8
|
|
nsym43 8
|
|
nsym44 8
|
|
nsym45 8
|
|
nsym46 8
|
|
nsym47 8
|
|
nsym48 8
|
|
nsym49 8
|
|
nsym50 8
|
|
nsym51 8
|
|
nsym52 8
|
|
nsym53 8
|
|
nsym54 8
|
|
nsym55 8
|
|
nsym56 8
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ3 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ4 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ5 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ6 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ7 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ8 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ9 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ10 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ11 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ12 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ13 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ14 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ15 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ16 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ17 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ18 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ19 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ20 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ21 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ22 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ23 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ24 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ25 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ26 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ27 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ28 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ29 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ30 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ31 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ32 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ33 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ34 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ35 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ36 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ37 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ38 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ39 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ40 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ41 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ42 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ43 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ44 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ45 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ46 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ47 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ48 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ49 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ50 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ51 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ52 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ53 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ54 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ55 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ56 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
prtvol -1
|
|
ptgroupma1 13
|
|
ptgroupma2 13
|
|
ptgroupma3 13
|
|
ptgroupma4 13
|
|
ptgroupma5 13
|
|
ptgroupma6 13
|
|
ptgroupma7 14
|
|
ptgroupma8 14
|
|
ptgroupma9 19
|
|
ptgroupma10 17
|
|
ptgroupma11 18
|
|
ptgroupma12 19
|
|
ptgroupma13 17
|
|
ptgroupma14 18
|
|
ptgroupma15 19
|
|
ptgroupma16 17
|
|
ptgroupma17 18
|
|
ptgroupma18 19
|
|
ptgroupma19 17
|
|
ptgroupma20 18
|
|
ptgroupma21 19
|
|
ptgroupma22 17
|
|
ptgroupma23 18
|
|
ptgroupma24 19
|
|
ptgroupma25 17
|
|
ptgroupma26 18
|
|
ptgroupma27 16
|
|
ptgroupma28 15
|
|
ptgroupma29 16
|
|
ptgroupma30 16
|
|
ptgroupma31 15
|
|
ptgroupma32 16
|
|
ptgroupma33 16
|
|
ptgroupma34 15
|
|
ptgroupma35 16
|
|
ptgroupma36 16
|
|
ptgroupma37 15
|
|
ptgroupma38 16
|
|
ptgroupma39 16
|
|
ptgroupma40 15
|
|
ptgroupma41 16
|
|
ptgroupma42 16
|
|
ptgroupma43 15
|
|
ptgroupma44 16
|
|
ptgroupma45 16
|
|
ptgroupma46 15
|
|
ptgroupma47 16
|
|
ptgroupma48 16
|
|
ptgroupma49 15
|
|
ptgroupma50 16
|
|
ptgroupma51 16
|
|
ptgroupma52 15
|
|
ptgroupma53 16
|
|
ptgroupma54 16
|
|
ptgroupma55 15
|
|
ptgroupma56 16
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim5 -3.5000000000E+00 3.5000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -3.5000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 3.5000000000E+00 -4.5000000000E+00
|
|
rprim6 -3.5000000000E+00 3.5000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -3.5000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 3.5000000000E+00 -4.5000000000E+00
|
|
rprim7 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim8 -3.5000000000E+00 3.5000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -3.5000000000E+00 4.5000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat49 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat50 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat51 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat52 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat53 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat54 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat55 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat56 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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symafm1 1 -1 1 -1
|
|
symafm2 1 -1 1 -1
|
|
symafm3 1 -1 1 -1
|
|
symafm4 1 -1 1 -1
|
|
symafm5 1 -1 1 -1
|
|
symafm6 1 -1 1 -1
|
|
symafm7 1 1 -1 -1
|
|
symafm8 1 1 -1 -1
|
|
symafm9 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
|
|
symafm13 1 1 1 1 -1 -1 -1 -1
|
|
symafm14 1 -1 1 -1 -1 1 -1 1
|
|
symafm15 1 1 -1 -1 1 1 -1 -1
|
|
symafm16 1 1 1 1 -1 -1 -1 -1
|
|
symafm17 1 1 -1 -1 -1 -1 1 1
|
|
symafm18 1 1 -1 -1 1 1 -1 -1
|
|
symafm19 1 1 1 1 -1 -1 -1 -1
|
|
symafm20 1 1 -1 -1 -1 -1 1 1
|
|
symafm21 1 -1 1 -1 1 -1 1 -1
|
|
symafm22 1 1 1 1 -1 -1 -1 -1
|
|
symafm23 1 -1 1 -1 -1 1 -1 1
|
|
symafm24 1 1 -1 -1 1 1 -1 -1
|
|
symafm25 1 1 1 1 -1 -1 -1 -1
|
|
symafm26 1 1 -1 -1 -1 -1 1 1
|
|
symafm27 1 -1 1 1 -1 -1 -1 1
|
|
symafm28 1 1 -1 1 -1 -1 1 -1
|
|
symafm29 1 -1 -1 1 1 1 -1 -1
|
|
symafm30 1 -1 1 1 -1 -1 -1 1
|
|
symafm31 1 1 -1 1 -1 -1 1 -1
|
|
symafm32 1 -1 -1 1 1 1 -1 -1
|
|
symafm33 1 -1 1 1 -1 -1 -1 1
|
|
symafm34 1 1 -1 1 -1 -1 1 -1
|
|
symafm35 1 -1 -1 1 1 1 -1 -1
|
|
symafm36 1 -1 1 1 -1 -1 -1 1
|
|
symafm37 1 1 -1 1 -1 -1 1 -1
|
|
symafm38 1 -1 -1 1 1 1 -1 -1
|
|
symafm39 1 -1 1 1 -1 -1 -1 1
|
|
symafm40 1 1 -1 1 -1 -1 1 -1
|
|
symafm41 1 -1 -1 1 1 1 -1 -1
|
|
symafm42 1 -1 1 1 -1 -1 -1 1
|
|
symafm43 1 1 -1 1 -1 -1 1 -1
|
|
symafm44 1 -1 -1 1 1 1 -1 -1
|
|
symafm45 1 -1 1 1 -1 -1 -1 1
|
|
symafm46 1 1 -1 1 -1 -1 1 -1
|
|
symafm47 1 -1 -1 1 1 1 -1 -1
|
|
symafm48 1 -1 1 1 -1 -1 -1 1
|
|
symafm49 1 1 -1 1 -1 -1 1 -1
|
|
symafm50 1 -1 -1 1 1 1 -1 -1
|
|
symafm51 1 -1 1 1 -1 -1 -1 1
|
|
symafm52 1 1 -1 1 -1 -1 1 -1
|
|
symafm53 1 -1 -1 1 1 1 -1 -1
|
|
symafm54 1 -1 1 1 -1 -1 -1 1
|
|
symafm55 1 1 -1 1 -1 -1 1 -1
|
|
symafm56 1 -1 -1 1 1 1 -1 -1
|
|
symrel1 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
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symrel2 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
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symrel3 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
symrel4 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
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symrel5 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 1 1 1 0 0 -1 -1 0 0
|
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symrel6 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 1 1 1 0 0 -1 -1 0 0
|
|
symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel8 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
|
|
0 0 1 -1 -1 -1 0 1 0 -1 -1 -1 0 0 1 1 0 0
|
|
symrel9 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel10 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel11 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel12 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel13 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel14 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
|
|
1 0 0 0 1 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel15 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel16 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel17 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel18 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel19 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel20 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
|
|
0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1
|
|
symrel21 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
|
|
0 -1 0 -1 0 0 1 1 1 -1 -1 -1 0 0 1 1 0 0
|
|
symrel22 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
|
|
0 -1 0 -1 0 0 1 1 1 -1 -1 -1 0 0 1 1 0 0
|
|
symrel23 1 0 0 0 1 0 0 0 1 0 0 -1 1 1 1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
|
|
0 -1 0 -1 0 0 1 1 1 -1 -1 -1 0 0 1 1 0 0
|
|
symrel24 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
|
|
0 0 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 -1 -1 -1 0 0 1 1 0 0
|
|
symrel25 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
|
|
0 0 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 -1 -1 -1 0 0 1 1 0 0
|
|
symrel26 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
|
|
0 0 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 -1 0 0
|
|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 -1 -1 -1 0 0 1 1 0 0
|
|
symrel27 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel28 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel29 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel30 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel31 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel32 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel33 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel34 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel35 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel36 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel37 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel38 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel39 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel40 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel41 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel42 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel43 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel44 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
|
|
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 -1
|
|
symrel45 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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toldfe 1.00000000E-06 Hartree
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typat1 1 1 1 1
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xangst30 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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2.4818411083E+00 1.2964841610E+00 4.2387094408E+00
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xangst31 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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xangst54 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2964841610E+00 1.2223993518E+00 1.8574120022E+00
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6.2972087822E-01 1.2964841610E+00 6.6676328282E-01
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xangst55 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2223993518E+00 1.2964841610E+00 2.9051828752E+00
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1.2964841610E+00 1.2223993518E+00 1.8574120022E+00
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5.5563606902E-01 6.2972087822E-01 -5.2388543650E-01
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5.5563606902E-01 1.2223993518E+00 1.7145341558E+00
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6.2972087822E-01 1.2964841610E+00 6.6676328282E-01
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xangst56 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2964841610E+00 6.2972087822E-01 -6.6676328282E-01
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1.2223993518E+00 5.5563606902E-01 3.0480607215E+00
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1.2223993518E+00 1.2964841610E+00 2.9051828752E+00
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1.2964841610E+00 1.2223993518E+00 1.8574120022E+00
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5.5563606902E-01 6.2972087822E-01 -5.2388543650E-01
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5.5563606902E-01 1.2223993518E+00 1.7145341558E+00
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6.2972087822E-01 1.2964841610E+00 6.6676328282E-01
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xcart1 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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|
5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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xcart2 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 3.2400000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 7.7400000000E+00
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xcart3 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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|
5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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|
5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 5.4900000000E+00
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xcart4 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 7.7400000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 3.2400000000E+00
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|
xcart5 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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xcart6 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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-1.0500000000E+00 1.1900000000E+00 3.2400000000E+00
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2.3100000000E+00 2.4500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 -1.2600000000E+00
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xcart7 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart8 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart9 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart10 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart11 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart12 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 5.4900000000E+00
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5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 3.5100000000E+00
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xcart13 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 5.4900000000E+00
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5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 3.5100000000E+00
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xcart14 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 5.4900000000E+00
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5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 3.5100000000E+00
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xcart15 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 9.9000000000E-01
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4.5500000000E+00 2.3100000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 8.0100000000E+00
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4.6900000000E+00 4.5500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart16 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 9.9000000000E-01
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4.5500000000E+00 2.3100000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 8.0100000000E+00
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4.6900000000E+00 4.5500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart17 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 9.9000000000E-01
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4.5500000000E+00 2.3100000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 8.0100000000E+00
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4.6900000000E+00 4.5500000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart18 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 5.4900000000E+00
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4.5500000000E+00 2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 3.5100000000E+00
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4.6900000000E+00 4.5500000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart19 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 5.4900000000E+00
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4.5500000000E+00 2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 3.5100000000E+00
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4.6900000000E+00 4.5500000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart20 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 5.4900000000E+00
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4.5500000000E+00 2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 3.5100000000E+00
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4.6900000000E+00 4.5500000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 8.0100000000E+00
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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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xcart21 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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1.1900000000E+00 1.0500000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart22 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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1.1900000000E+00 1.0500000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart23 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 5.4900000000E+00
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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1.1900000000E+00 1.0500000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart24 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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2.4500000000E+00 1.1900000000E+00 -1.2600000000E+00
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1.0500000000E+00 2.3100000000E+00 3.2400000000E+00
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2.3100000000E+00 -1.0500000000E+00 5.7600000000E+00
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1.1900000000E+00 4.5500000000E+00 1.2600000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart25 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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2.4500000000E+00 1.1900000000E+00 -1.2600000000E+00
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1.0500000000E+00 2.3100000000E+00 3.2400000000E+00
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2.3100000000E+00 -1.0500000000E+00 5.7600000000E+00
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1.1900000000E+00 4.5500000000E+00 1.2600000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart26 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.3100000000E+00 2.4500000000E+00 5.4900000000E+00
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2.4500000000E+00 1.1900000000E+00 -1.2600000000E+00
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1.0500000000E+00 2.3100000000E+00 3.2400000000E+00
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2.3100000000E+00 -1.0500000000E+00 5.7600000000E+00
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1.1900000000E+00 4.5500000000E+00 1.2600000000E+00
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1.0500000000E+00 5.8100000000E+00 -9.9000000000E-01
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2.4500000000E+00 -2.3100000000E+00 3.5100000000E+00
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xcart27 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
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xcart28 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
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xcart29 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
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xcart30 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 9.9000000000E-01
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2.3100000000E+00 4.5500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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4.5500000000E+00 2.3100000000E+00 9.9000000000E-01
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4.6900000000E+00 2.4500000000E+00 8.0100000000E+00
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xcart31 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 9.9000000000E-01
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2.3100000000E+00 4.5500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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4.5500000000E+00 2.3100000000E+00 9.9000000000E-01
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4.6900000000E+00 2.4500000000E+00 8.0100000000E+00
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xcart32 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 9.9000000000E-01
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2.3100000000E+00 4.5500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 8.0100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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4.5500000000E+00 2.3100000000E+00 9.9000000000E-01
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4.6900000000E+00 2.4500000000E+00 8.0100000000E+00
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xcart33 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 3.2400000000E+00
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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5.9500000000E+00 5.8100000000E+00 1.2600000000E+00
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1.0500000000E+00 1.1900000000E+00 5.7600000000E+00
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1.0500000000E+00 5.8100000000E+00 7.7400000000E+00
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1.1900000000E+00 5.9500000000E+00 3.5100000000E+00
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xcart34 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 3.2400000000E+00
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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5.9500000000E+00 5.8100000000E+00 1.2600000000E+00
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1.0500000000E+00 5.8100000000E+00 7.7400000000E+00
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1.1900000000E+00 5.9500000000E+00 3.5100000000E+00
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xcart35 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 3.2400000000E+00
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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5.9500000000E+00 5.8100000000E+00 1.2600000000E+00
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1.0500000000E+00 5.8100000000E+00 7.7400000000E+00
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1.1900000000E+00 5.9500000000E+00 3.5100000000E+00
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xcart36 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 3.2400000000E+00
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5.9500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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4.5500000000E+00 2.3100000000E+00 7.7400000000E+00
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4.6900000000E+00 2.4500000000E+00 5.7600000000E+00
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xcart37 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 3.2400000000E+00
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2.3100000000E+00 4.5500000000E+00 1.2600000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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5.9500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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4.5500000000E+00 2.3100000000E+00 7.7400000000E+00
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4.6900000000E+00 2.4500000000E+00 5.7600000000E+00
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xcart38 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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2.4500000000E+00 4.6900000000E+00 3.2400000000E+00
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2.3100000000E+00 4.5500000000E+00 1.2600000000E+00
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5.8100000000E+00 5.9500000000E+00 5.4900000000E+00
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5.9500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.0500000000E+00 1.1900000000E+00 8.0100000000E+00
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4.5500000000E+00 2.3100000000E+00 7.7400000000E+00
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4.6900000000E+00 2.4500000000E+00 5.7600000000E+00
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xcart39 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.0500000000E+00 1.1900000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 5.4900000000E+00
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1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
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xcart40 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 3.5100000000E+00
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1.0500000000E+00 1.1900000000E+00 3.5100000000E+00
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1.0500000000E+00 5.8100000000E+00 5.4900000000E+00
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1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
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xcart41 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
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5.9500000000E+00 1.1900000000E+00 5.4900000000E+00
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|
|
9.4000000000E-01 2.6000000000E-01 9.8000000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
xred54 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
3.0000000000E-02 2.1000000000E-01 5.2000000000E-01
|
|
7.9000000000E-01 9.7000000000E-01 4.8000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
7.2000000000E-01 7.4000000000E-01 6.8000000000E-01
|
|
6.0000000000E-02 4.0000000000E-02 3.2000000000E-01
|
|
6.9000000000E-01 5.1000000000E-01 4.8000000000E-01
|
|
4.9000000000E-01 3.1000000000E-01 5.2000000000E-01
|
|
xred55 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
3.0000000000E-02 2.1000000000E-01 5.2000000000E-01
|
|
7.9000000000E-01 9.7000000000E-01 4.8000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
7.2000000000E-01 7.4000000000E-01 6.8000000000E-01
|
|
6.0000000000E-02 4.0000000000E-02 3.2000000000E-01
|
|
6.9000000000E-01 5.1000000000E-01 4.8000000000E-01
|
|
4.9000000000E-01 3.1000000000E-01 5.2000000000E-01
|
|
xred56 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
3.0000000000E-02 2.1000000000E-01 5.2000000000E-01
|
|
7.9000000000E-01 9.7000000000E-01 4.8000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
7.2000000000E-01 7.4000000000E-01 6.8000000000E-01
|
|
6.0000000000E-02 4.0000000000E-02 3.2000000000E-01
|
|
6.9000000000E-01 5.1000000000E-01 4.8000000000E-01
|
|
4.9000000000E-01 3.1000000000E-01 5.2000000000E-01
|
|
znucl 1.00000
|
|
|
|
================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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chkinp: Checking input parameters for consistency, jdtset= 9.
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chkinp: Checking input parameters for consistency, jdtset= 10.
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chkinp: Checking input parameters for consistency, jdtset= 11.
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chkinp: Checking input parameters for consistency, jdtset= 12.
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chkinp: Checking input parameters for consistency, jdtset= 13.
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chkinp: Checking input parameters for consistency, jdtset= 14.
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chkinp: Checking input parameters for consistency, jdtset= 15.
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chkinp: Checking input parameters for consistency, jdtset= 16.
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chkinp: Checking input parameters for consistency, jdtset= 17.
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|
chkinp: Checking input parameters for consistency, jdtset= 18.
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|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 25.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 26.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 27.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 28.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 29.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 30.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 33.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 34.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 35.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 36.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 37.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 38.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 39.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 40.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 43.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 44.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 45.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 46.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 47.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 48.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 49.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 50.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 51.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 52.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 53.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 54.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 55.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 56.
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip driver
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip outvars
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 6.1 wall= 6.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 58 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 6.1 wall= 6.1
|