mirror of https://github.com/abinit/abinit.git
5919 lines
427 KiB
Plaintext
5919 lines
427 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_t26/t26.abi
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- output file -> t26.abo
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- root for input files -> t26i
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- root for output files -> t26o
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DATASET 1 : magnetic group, Shubnikov type III
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Fedorov space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m'mm (# 26)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/mmm' (# 27)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/mmm' (# 27)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m'm'm (# 28)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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 P4/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4/mm'm' (# 29)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 6 : magnetic group, Shubnikov type III
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Fedorov space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m'm'm (# 28)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 7 : magnetic group, Shubnikov type III
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Fedorov space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m'm'm' (# 25)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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 P4/m c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m'mm (# 26)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 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 c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/mmm' (# 27)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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 c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/mmm' (# 27)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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 c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m'm'm (# 28)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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/m c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4/mm'm' (# 29)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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/m c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/m'm'm (# 28)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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/m c c (#124); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m'm'm' (# 25)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 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 b m (#125); Bravais tP (primitive tetrag.)
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Magnetic point group 4/m'mm (# 26)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 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 1.515 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.007 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 b m (#125); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/mmm' (# 27)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
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|
- mband = 16 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 1.515 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 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 b m (#125); Bravais tP (primitive tetrag.)
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Magnetic point group 4'/mmm' (# 27)
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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
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 18 : magnetic group, Shubnikov type III
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|
Fedorov space group P4/n b m (#125); Bravais tP (primitive tetrag.)
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|
Magnetic point group 4'/m'm'm (# 28)
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|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 18.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 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/n b m (#125); Bravais tP (primitive tetrag.)
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Magnetic point group 4/mm'm' (# 29)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
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|
- mband = 16 mffmem = 1 mkmem = 1
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|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 20 : magnetic group, Shubnikov type III
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|
Fedorov space group P4/n b m (#125); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
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|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 20.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 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 P4/n b m (#125); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'm'm' (# 25)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 21.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'mm (# 26)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 22.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/mm'm' (# 29)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n n c (#126); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'm'm' (# 25)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'mm (# 26)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/mm'm' (# 29)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m b m (#127); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'm'm' (# 25)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'mm (# 26)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/mm'm' (# 29)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/m n c (#128); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'm'm' (# 25)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'mm (# 26)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 44 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 47 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/mm'm' (# 29)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 48 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 49 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n m m (#129); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'm'm' (# 25)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 50 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'mm (# 26)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 51 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 51.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 52 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/mmm' (# 27)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 52.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 53 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 53.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 54 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/mm'm' (# 29)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 54.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 55 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4'/m'm'm (# 28)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 55.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 56 : magnetic group, Shubnikov type III
|
|
Fedorov space group P4/n c c (#130); Bravais tP (primitive tetrag.)
|
|
Magnetic point group 4/m'm'm' (# 25)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 56.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 11 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.515 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 7.0000000000E+00 7.0000000000E+00 9.0000000000E+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
|
|
natom 16
|
|
nband 16
|
|
ndtset 56
|
|
ngfft 8 8 10
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym 16
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
prtvol -1
|
|
ptgroupma1 26
|
|
ptgroupma2 27
|
|
ptgroupma3 27
|
|
ptgroupma4 28
|
|
ptgroupma5 29
|
|
ptgroupma6 28
|
|
ptgroupma7 25
|
|
ptgroupma8 26
|
|
ptgroupma9 27
|
|
ptgroupma10 27
|
|
ptgroupma11 28
|
|
ptgroupma12 29
|
|
ptgroupma13 28
|
|
ptgroupma14 25
|
|
ptgroupma15 26
|
|
ptgroupma16 27
|
|
ptgroupma17 27
|
|
ptgroupma18 28
|
|
ptgroupma19 29
|
|
ptgroupma20 28
|
|
ptgroupma21 25
|
|
ptgroupma22 26
|
|
ptgroupma23 27
|
|
ptgroupma24 27
|
|
ptgroupma25 28
|
|
ptgroupma26 29
|
|
ptgroupma27 28
|
|
ptgroupma28 25
|
|
ptgroupma29 26
|
|
ptgroupma30 27
|
|
ptgroupma31 27
|
|
ptgroupma32 28
|
|
ptgroupma33 29
|
|
ptgroupma34 28
|
|
ptgroupma35 25
|
|
ptgroupma36 26
|
|
ptgroupma37 27
|
|
ptgroupma38 27
|
|
ptgroupma39 28
|
|
ptgroupma40 29
|
|
ptgroupma41 28
|
|
ptgroupma42 25
|
|
ptgroupma43 26
|
|
ptgroupma44 27
|
|
ptgroupma45 27
|
|
ptgroupma46 28
|
|
ptgroupma47 29
|
|
ptgroupma48 28
|
|
ptgroupma49 25
|
|
ptgroupma50 26
|
|
ptgroupma51 27
|
|
ptgroupma52 27
|
|
ptgroupma53 28
|
|
ptgroupma54 29
|
|
ptgroupma55 28
|
|
ptgroupma56 25
|
|
spgroup1 123
|
|
spgroup2 123
|
|
spgroup3 123
|
|
spgroup4 123
|
|
spgroup5 123
|
|
spgroup6 123
|
|
spgroup7 123
|
|
spgroup8 124
|
|
spgroup9 124
|
|
spgroup10 124
|
|
spgroup11 124
|
|
spgroup12 124
|
|
spgroup13 124
|
|
spgroup14 124
|
|
spgroup15 125
|
|
spgroup16 125
|
|
spgroup17 125
|
|
spgroup18 125
|
|
spgroup19 125
|
|
spgroup20 125
|
|
spgroup21 125
|
|
spgroup22 126
|
|
spgroup23 126
|
|
spgroup24 126
|
|
spgroup25 126
|
|
spgroup26 126
|
|
spgroup27 126
|
|
spgroup28 126
|
|
spgroup29 127
|
|
spgroup30 127
|
|
spgroup31 127
|
|
spgroup32 127
|
|
spgroup33 127
|
|
spgroup34 127
|
|
spgroup35 127
|
|
spgroup36 128
|
|
spgroup37 128
|
|
spgroup38 128
|
|
spgroup39 128
|
|
spgroup40 128
|
|
spgroup41 128
|
|
spgroup42 128
|
|
spgroup43 129
|
|
spgroup44 129
|
|
spgroup45 129
|
|
spgroup46 129
|
|
spgroup47 129
|
|
spgroup48 129
|
|
spgroup49 129
|
|
spgroup50 130
|
|
spgroup51 130
|
|
spgroup52 130
|
|
spgroup53 130
|
|
spgroup54 130
|
|
spgroup55 130
|
|
spgroup56 130
|
|
spinat1 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
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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spinat3 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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spinat4 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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spinat5 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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spinat6 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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spinat7 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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spinat8 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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spinat9 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat10 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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spinat11 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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spinat12 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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spinat13 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat14 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat15 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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spinat16 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat17 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat18 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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symafm1 1 1 1 1 1 1 1 1 -1 -1
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-1 -1 -1 -1 -1 -1
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symafm2 1 -1 -1 1 1 1 -1 -1 1 -1
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-1 1 1 1 -1 -1
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symafm3 1 -1 1 1 -1 -1 -1 1 1 -1
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1 1 -1 -1 -1 1
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symafm4 1 -1 -1 1 1 1 -1 -1 -1 1
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1 -1 -1 -1 1 1
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symafm5 1 1 -1 1 -1 -1 1 -1 1 1
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-1 1 -1 -1 1 -1
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symafm6 1 -1 1 1 -1 -1 -1 1 -1 1
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-1 -1 1 1 1 -1
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symafm7 1 1 -1 1 -1 -1 1 -1 -1 -1
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1 -1 1 1 -1 1
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symafm8 1 1 1 1 1 1 1 1 -1 -1
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-1 -1 -1 -1 -1 -1
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symafm9 1 -1 -1 1 1 1 -1 -1 1 -1
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-1 1 1 1 -1 -1
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symafm10 1 -1 1 1 -1 -1 -1 1 1 -1
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1 1 -1 -1 -1 1
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symafm11 1 -1 -1 1 1 1 -1 -1 -1 1
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1 -1 -1 -1 1 1
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symafm12 1 1 -1 1 -1 -1 1 -1 1 1
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-1 1 -1 -1 1 -1
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symafm13 1 -1 1 1 -1 -1 -1 1 -1 1
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-1 -1 1 1 1 -1
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symafm14 1 1 -1 1 -1 -1 1 -1 -1 -1
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1 -1 1 1 -1 1
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symafm15 1 1 1 1 -1 -1 -1 -1 -1 -1
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-1 -1 1 1 1 1
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symafm16 1 1 -1 -1 -1 1 -1 1 1 -1
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1 -1 -1 -1 1 1
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symafm17 1 1 -1 -1 1 1 1 1 -1 -1
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-1 -1 1 1 -1 -1
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symafm18 1 1 -1 -1 1 -1 1 -1 -1 1
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-1 1 -1 -1 1 1
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symafm19 1 1 1 1 -1 1 -1 1 -1 1
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-1 1 -1 -1 -1 -1
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symafm20 1 1 -1 -1 -1 -1 -1 -1 1 1
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1 1 1 1 -1 -1
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symafm21 1 1 1 1 1 -1 1 -1 1 -1
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1 -1 -1 -1 -1 -1
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symafm22 1 1 1 1 -1 -1 -1 -1 -1 -1
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-1 -1 1 1 1 1
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symafm23 1 1 -1 -1 -1 1 -1 1 1 -1
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1 -1 -1 -1 1 1
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symafm24 1 1 -1 -1 1 1 1 1 -1 -1
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-1 -1 1 1 -1 -1
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symafm25 1 1 -1 -1 1 -1 1 -1 -1 1
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-1 1 -1 -1 1 1
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symafm26 1 1 1 1 -1 1 -1 1 -1 1
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-1 1 -1 -1 -1 -1
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symafm27 1 1 -1 -1 -1 -1 -1 -1 1 1
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1 1 1 1 -1 -1
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symafm28 1 1 1 1 1 -1 1 -1 1 -1
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1 -1 -1 -1 -1 -1
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symafm29 1 1 -1 1 -1 -1 1 -1 -1 -1
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1 -1 1 1 -1 1
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symafm30 1 -1 -1 1 1 1 -1 -1 1 -1
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-1 1 1 1 -1 -1
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symafm31 1 -1 1 1 -1 -1 -1 1 1 -1
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1 1 -1 -1 -1 1
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symafm32 1 -1 1 1 -1 -1 -1 1 -1 1
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-1 -1 1 1 1 -1
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symafm33 1 1 -1 1 -1 -1 1 -1 1 1
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-1 1 -1 -1 1 -1
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symafm34 1 -1 -1 1 1 1 -1 -1 -1 1
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1 -1 -1 -1 1 1
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symafm35 1 1 1 1 1 1 1 1 -1 -1
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-1 -1 -1 -1 -1 -1
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symafm36 1 1 -1 1 -1 -1 1 -1 -1 -1
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1 -1 1 1 -1 1
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symafm37 1 -1 -1 1 1 1 -1 -1 1 -1
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-1 1 1 1 -1 -1
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symafm38 1 -1 1 1 -1 -1 -1 1 1 -1
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1 1 -1 -1 -1 1
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symafm39 1 -1 1 1 -1 -1 -1 1 -1 1
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-1 -1 1 1 1 -1
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symafm40 1 1 -1 1 -1 -1 1 -1 1 1
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-1 1 -1 -1 1 -1
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symafm41 1 -1 -1 1 1 1 -1 -1 -1 1
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1 -1 -1 -1 1 1
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symafm42 1 1 1 1 1 1 1 1 -1 -1
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-1 -1 -1 -1 -1 -1
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symafm43 1 1 1 1 -1 -1 -1 -1 -1 -1
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-1 -1 1 1 1 1
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symafm44 1 1 -1 -1 -1 1 -1 1 1 -1
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1 -1 -1 -1 1 1
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symafm45 1 1 -1 -1 1 1 1 1 -1 -1
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-1 -1 1 1 -1 -1
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symafm46 1 1 -1 -1 1 -1 1 -1 -1 1
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-1 1 -1 -1 1 1
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symafm47 1 1 1 1 -1 1 -1 1 -1 1
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-1 1 -1 -1 -1 -1
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symafm48 1 1 -1 -1 -1 -1 -1 -1 1 1
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1 1 1 1 -1 -1
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symafm49 1 1 1 1 1 -1 1 -1 1 -1
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1 -1 -1 -1 -1 -1
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symafm50 1 1 1 1 -1 -1 -1 -1 -1 -1
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-1 -1 1 1 1 1
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symafm51 1 1 -1 -1 -1 1 -1 1 1 -1
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1 -1 -1 -1 1 1
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symafm52 1 1 -1 -1 1 1 1 1 -1 -1
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-1 -1 1 1 -1 -1
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symafm53 1 1 -1 -1 1 -1 1 -1 -1 1
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-1 1 -1 -1 1 1
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symafm54 1 1 1 1 -1 1 -1 1 -1 1
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-1 1 -1 -1 -1 -1
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symafm55 1 1 -1 -1 -1 -1 -1 -1 1 1
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1 1 1 1 -1 -1
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symafm56 1 1 1 1 1 -1 1 -1 1 -1
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1 -1 -1 -1 -1 -1
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symrel1 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel2 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel3 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel4 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel5 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel6 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel7 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel8 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel9 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel10 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel11 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel12 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel13 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel14 1 0 0 0 1 0 0 0 1 0 1 0 -1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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0 -1 0 1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 1 0 0 0 0 -1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 1 0 -1 0 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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symrel15 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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toldfe 1.00000000E-06 Hartree
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typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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xangst1 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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3.1486043911E+00 6.2972087822E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 5.2388543650E-01
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3.0745195819E+00 3.1486043911E+00 5.2388543650E-01
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5.5563606902E-01 6.2972087822E-01 5.2388543650E-01
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3.1486043911E+00 3.0745195819E+00 5.2388543650E-01
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5.5563606902E-01 3.0745195819E+00 5.2388543650E-01
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3.0745195819E+00 5.5563606902E-01 5.2388543650E-01
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3.0745195819E+00 3.1486043911E+00 4.2387094408E+00
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5.5563606902E-01 3.0745195819E+00 4.2387094408E+00
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3.0745195819E+00 5.5563606902E-01 4.2387094408E+00
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6.2972087822E-01 5.5563606902E-01 4.2387094408E+00
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3.1486043911E+00 3.0745195819E+00 4.2387094408E+00
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5.5563606902E-01 6.2972087822E-01 4.2387094408E+00
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3.1486043911E+00 6.2972087822E-01 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 4.2387094408E+00
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xangst2 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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3.1486043911E+00 6.2972087822E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 5.2388543650E-01
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3.0745195819E+00 3.1486043911E+00 5.2388543650E-01
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5.5563606902E-01 6.2972087822E-01 5.2388543650E-01
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3.1486043911E+00 3.0745195819E+00 5.2388543650E-01
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5.5563606902E-01 3.0745195819E+00 5.2388543650E-01
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3.0745195819E+00 5.5563606902E-01 5.2388543650E-01
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3.0745195819E+00 3.1486043911E+00 4.2387094408E+00
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5.5563606902E-01 3.0745195819E+00 4.2387094408E+00
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3.0745195819E+00 5.5563606902E-01 4.2387094408E+00
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6.2972087822E-01 5.5563606902E-01 4.2387094408E+00
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3.1486043911E+00 3.0745195819E+00 4.2387094408E+00
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5.5563606902E-01 6.2972087822E-01 4.2387094408E+00
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3.1486043911E+00 6.2972087822E-01 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 4.2387094408E+00
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xangst3 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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3.1486043911E+00 6.2972087822E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 5.2388543650E-01
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3.0745195819E+00 3.1486043911E+00 5.2388543650E-01
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5.5563606902E-01 6.2972087822E-01 5.2388543650E-01
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3.1486043911E+00 3.0745195819E+00 5.2388543650E-01
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xangst9 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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xangst10 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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xangst11 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 1.8574120022E+00
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xangst12 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 1.8574120022E+00
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xangst13 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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3.1486043911E+00 6.2972087822E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 2.9051828752E+00
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5.5563606902E-01 3.0745195819E+00 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 1.8574120022E+00
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xangst14 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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6.2972087822E-01 5.5563606902E-01 4.2387094408E+00
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3.1486043911E+00 6.2972087822E-01 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 1.8574120022E+00
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xangst15 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2223993518E+00 1.2964841610E+00 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 4.2387094408E+00
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3.1486043911E+00 3.0745195819E+00 4.2387094408E+00
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2.4077562991E+00 1.2223993518E+00 4.2387094408E+00
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5.5563606902E-01 6.2972087822E-01 4.2387094408E+00
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1.2964841610E+00 2.4818411083E+00 4.2387094408E+00
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2.4818411083E+00 1.2964841610E+00 5.2388543650E-01
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1.2223993518E+00 2.4077562991E+00 5.2388543650E-01
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1.2964841610E+00 1.2223993518E+00 5.2388543650E-01
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xangst16 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2964841610E+00 1.2223993518E+00 5.2388543650E-01
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xangst17 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2223993518E+00 1.2964841610E+00 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 4.2387094408E+00
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xangst50 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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xangst52 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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xangst53 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2964841610E+00 1.2223993518E+00 2.9051828752E+00
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xangst54 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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6.2972087822E-01 3.1486043911E+00 2.9051828752E+00
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1.2964841610E+00 1.2223993518E+00 2.9051828752E+00
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xangst55 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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1.2223993518E+00 1.2964841610E+00 4.2387094408E+00
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2.4818411083E+00 1.2964841610E+00 1.8574120022E+00
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2.4818411083E+00 2.4077562991E+00 4.2387094408E+00
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3.1486043911E+00 3.0745195819E+00 1.8574120022E+00
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5.5563606902E-01 3.0745195819E+00 4.2387094408E+00
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5.5563606902E-01 6.2972087822E-01 1.8574120022E+00
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6.2972087822E-01 3.1486043911E+00 2.9051828752E+00
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3.0745195819E+00 5.5563606902E-01 2.9051828752E+00
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2.4077562991E+00 2.4818411083E+00 2.9051828752E+00
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1.2964841610E+00 1.2223993518E+00 2.9051828752E+00
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xangst56 6.2972087822E-01 5.5563606902E-01 5.2388543650E-01
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3.0745195819E+00 3.1486043911E+00 5.2388543650E-01
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1.2964841610E+00 2.4818411083E+00 5.2388543650E-01
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2.4077562991E+00 1.2223993518E+00 5.2388543650E-01
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1.2223993518E+00 2.4077562991E+00 1.8574120022E+00
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1.2223993518E+00 1.2964841610E+00 4.2387094408E+00
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2.4818411083E+00 1.2964841610E+00 1.8574120022E+00
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2.4818411083E+00 2.4077562991E+00 4.2387094408E+00
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3.1486043911E+00 3.0745195819E+00 1.8574120022E+00
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5.5563606902E-01 3.0745195819E+00 4.2387094408E+00
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5.5563606902E-01 6.2972087822E-01 1.8574120022E+00
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3.1486043911E+00 6.2972087822E-01 4.2387094408E+00
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6.2972087822E-01 3.1486043911E+00 2.9051828752E+00
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3.0745195819E+00 5.5563606902E-01 2.9051828752E+00
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2.4077562991E+00 2.4818411083E+00 2.9051828752E+00
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1.2964841610E+00 1.2223993518E+00 2.9051828752E+00
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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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1.1900000000E+00 5.9500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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|
5.8100000000E+00 1.0500000000E+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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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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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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5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
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1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
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xcart2 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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1.1900000000E+00 5.9500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
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5.8100000000E+00 1.0500000000E+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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5.8100000000E+00 1.0500000000E+00 8.0100000000E+00
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1.1900000000E+00 1.0500000000E+00 8.0100000000E+00
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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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|
5.9500000000E+00 1.1900000000E+00 8.0100000000E+00
|
|
1.1900000000E+00 5.9500000000E+00 8.0100000000E+00
|
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xcart3 1.1900000000E+00 1.0500000000E+00 9.9000000000E-01
|
|
5.9500000000E+00 1.1900000000E+00 9.9000000000E-01
|
|
1.1900000000E+00 5.9500000000E+00 9.9000000000E-01
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5.8100000000E+00 5.9500000000E+00 9.9000000000E-01
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1.0500000000E+00 1.1900000000E+00 9.9000000000E-01
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5.9500000000E+00 5.8100000000E+00 9.9000000000E-01
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1.0500000000E+00 5.8100000000E+00 9.9000000000E-01
|
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5.8100000000E+00 1.0500000000E+00 9.9000000000E-01
|
|
5.8100000000E+00 5.9500000000E+00 8.0100000000E+00
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3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
xred48 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
xred49 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
xred50 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
xred51 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
xred52 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
xred53 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
xred54 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
xred55 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
xred56 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 1.1000000000E-01
|
|
3.5000000000E-01 6.7000000000E-01 1.1000000000E-01
|
|
6.5000000000E-01 3.3000000000E-01 1.1000000000E-01
|
|
3.3000000000E-01 6.5000000000E-01 3.9000000000E-01
|
|
3.3000000000E-01 3.5000000000E-01 8.9000000000E-01
|
|
6.7000000000E-01 3.5000000000E-01 3.9000000000E-01
|
|
6.7000000000E-01 6.5000000000E-01 8.9000000000E-01
|
|
8.5000000000E-01 8.3000000000E-01 3.9000000000E-01
|
|
1.5000000000E-01 8.3000000000E-01 8.9000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 3.9000000000E-01
|
|
8.5000000000E-01 1.7000000000E-01 8.9000000000E-01
|
|
1.7000000000E-01 8.5000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 1.5000000000E-01 6.1000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 6.1000000000E-01
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 37.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 38.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 39.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 40.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 43.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 44.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 45.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 46.
|
|
|
|
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.
|
|
|
|
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= 5.1 wall= 5.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 58 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 5.1 wall= 5.1
|