mirror of https://github.com/abinit/abinit.git
2787 lines
190 KiB
Plaintext
2787 lines
190 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_t28/t28.abi
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- output file -> t28.abo
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- root for input files -> t28i
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- root for output files -> t28o
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DATASET 1 : magnetic group, Shubnikov type III
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Fedorov space group P-3 (#147); Bravais hP (primitive hexag.)
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Magnetic point group -3' (# 37)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 R-3 (#148); Bravais hR (rhombohedral)
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Magnetic point group -3' (# 37)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 14 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.408 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type III
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Fedorov space group P3 1 2 (#149); Bravais hP (primitive hexag.)
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Magnetic point group 32' (# 30)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3 2 1 (#150); Bravais hP (primitive hexag.)
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Magnetic point group 32' (# 30)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3_1 1 2 (#151); Bravais hP (primitive hexag.)
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Magnetic point group 32' (# 30)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3_1 2 1 (#152); Bravais hP (primitive hexag.)
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Magnetic point group 32' (# 30)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3_2 1 2 (#153); Bravais hP (primitive hexag.)
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Magnetic point group 32' (# 30)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3_2 2 1 (#154); Bravais hP (primitive hexag.)
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Magnetic point group 32' (# 30)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 R3 2 (#155); Bravais hR (rhombohedral)
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Magnetic point group 32' (# 30)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 14 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.408 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 10 : magnetic group, Shubnikov type III
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Fedorov space group P3 m 1 (#156); Bravais hP (primitive hexag.)
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Magnetic point group 3m' (# 31)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3 1 m (#157); Bravais hP (primitive hexag.)
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Magnetic point group 3m' (# 31)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3 c 1 (#158); Bravais hP (primitive hexag.)
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Magnetic point group 3m' (# 31)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 P3 1 c (#159); Bravais hP (primitive hexag.)
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Magnetic point group 3m' (# 31)
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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 = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.463 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 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 R3 m (#160); Bravais hR (rhombohedral)
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Magnetic point group 3m' (# 31)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 14 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.408 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 15 : magnetic group, Shubnikov type III
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Fedorov space group R3 c (#161); Bravais hR (rhombohedral)
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Magnetic point group 3m' (# 31)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 6 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 1
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mpw = 14 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.408 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 16 : magnetic group, Shubnikov type III
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Fedorov space group P-3 1 m (#162); Bravais hP (primitive hexag.)
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Magnetic point group -3'm (# 39)
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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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.493 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 17 : magnetic group, Shubnikov type III
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Fedorov space group P-3 1 m (#162); Bravais hP (primitive hexag.)
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Magnetic point group -3'm' (# 40)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
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|
mpw = 12 nfft = 640 nkpt = 1
|
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================================================================================
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P This job should need less than 1.493 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 18 : magnetic group, Shubnikov type III
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Fedorov space group P-3 1 m (#162); Bravais hP (primitive hexag.)
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Magnetic point group -3m' (# 38)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
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P This job should need less than 1.493 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 19 : magnetic group, Shubnikov type III
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Fedorov space group P-3 1 c (#163); Bravais hP (primitive hexag.)
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Magnetic point group -3'm (# 39)
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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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.493 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 20 : magnetic group, Shubnikov type III
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Fedorov space group P-3 1 c (#163); Bravais hP (primitive hexag.)
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Magnetic point group -3'm' (# 40)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 20.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.493 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
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|
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DATASET 21 : magnetic group, Shubnikov type III
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Fedorov space group P-3 1 c (#163); Bravais hP (primitive hexag.)
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Magnetic point group -3m' (# 38)
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================================================================================
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|
Values of the parameters that define the memory need for DATASET 21.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : magnetic group, Shubnikov type III
|
|
Fedorov space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
|
|
Magnetic point group -3'm (# 39)
|
|
================================================================================
|
|
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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : magnetic group, Shubnikov type III
|
|
Fedorov space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
|
|
Magnetic point group -3'm' (# 40)
|
|
================================================================================
|
|
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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type III
|
|
Fedorov space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
|
|
Magnetic point group -3m' (# 38)
|
|
================================================================================
|
|
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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : magnetic group, Shubnikov type III
|
|
Fedorov space group P-3 c 1 (#165); Bravais hP (primitive hexag.)
|
|
Magnetic point group -3'm (# 39)
|
|
================================================================================
|
|
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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : magnetic group, Shubnikov type III
|
|
Fedorov space group P-3 c 1 (#165); Bravais hP (primitive hexag.)
|
|
Magnetic point group -3'm' (# 40)
|
|
================================================================================
|
|
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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : magnetic group, Shubnikov type III
|
|
Fedorov space group P-3 c 1 (#165); Bravais hP (primitive hexag.)
|
|
Magnetic point group -3m' (# 38)
|
|
================================================================================
|
|
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 = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.493 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : magnetic group, Shubnikov type III
|
|
Fedorov space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
Magnetic point group -3'm (# 39)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.438 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : magnetic group, Shubnikov type III
|
|
Fedorov space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
Magnetic point group -3'm' (# 40)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.438 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : magnetic group, Shubnikov type III
|
|
Fedorov space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
Magnetic point group -3m' (# 38)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.438 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : magnetic group, Shubnikov type III
|
|
Fedorov space group R-3 c (#167); Bravais hR (rhombohedral)
|
|
Magnetic point group -3'm (# 39)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.438 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : magnetic group, Shubnikov type III
|
|
Fedorov space group R-3 c (#167); Bravais hR (rhombohedral)
|
|
Magnetic point group -3'm' (# 40)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 32.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.438 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : magnetic group, Shubnikov type III
|
|
Fedorov space group R-3 c (#167); Bravais hR (rhombohedral)
|
|
Magnetic point group -3m' (# 38)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 33.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.438 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell1 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell3 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell5 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell8 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell9 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell10 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell11 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell13 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell14 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell15 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell16 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell17 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell18 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell19 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell20 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell21 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell22 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell23 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell24 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell25 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell26 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell27 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell28 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell29 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell30 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell31 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell32 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell33 8.0000000000E+00 8.0000000000E+00 8.0000000000E+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
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom1 6
|
|
natom2 6
|
|
natom3 6
|
|
natom4 6
|
|
natom5 6
|
|
natom6 6
|
|
natom7 6
|
|
natom8 6
|
|
natom9 6
|
|
natom10 6
|
|
natom11 6
|
|
natom12 6
|
|
natom13 6
|
|
natom14 6
|
|
natom15 6
|
|
natom16 12
|
|
natom17 12
|
|
natom18 12
|
|
natom19 12
|
|
natom20 12
|
|
natom21 12
|
|
natom22 12
|
|
natom23 12
|
|
natom24 12
|
|
natom25 12
|
|
natom26 12
|
|
natom27 12
|
|
natom28 12
|
|
natom29 12
|
|
natom30 12
|
|
natom31 12
|
|
natom32 12
|
|
natom33 12
|
|
nband1 6
|
|
nband2 6
|
|
nband3 6
|
|
nband4 6
|
|
nband5 6
|
|
nband6 6
|
|
nband7 6
|
|
nband8 6
|
|
nband9 6
|
|
nband10 6
|
|
nband11 6
|
|
nband12 6
|
|
nband13 6
|
|
nband14 6
|
|
nband15 6
|
|
nband16 12
|
|
nband17 12
|
|
nband18 12
|
|
nband19 12
|
|
nband20 12
|
|
nband21 12
|
|
nband22 12
|
|
nband23 12
|
|
nband24 12
|
|
nband25 12
|
|
nband26 12
|
|
nband27 12
|
|
nband28 12
|
|
nband29 12
|
|
nband30 12
|
|
nband31 12
|
|
nband32 12
|
|
nband33 12
|
|
ndtset 33
|
|
ngfft1 8 8 10
|
|
ngfft2 8 8 8
|
|
ngfft3 8 8 10
|
|
ngfft4 8 8 10
|
|
ngfft5 8 8 10
|
|
ngfft6 8 8 10
|
|
ngfft7 8 8 10
|
|
ngfft8 8 8 10
|
|
ngfft9 8 8 8
|
|
ngfft10 8 8 10
|
|
ngfft11 8 8 10
|
|
ngfft12 8 8 10
|
|
ngfft13 8 8 10
|
|
ngfft14 8 8 8
|
|
ngfft15 8 8 8
|
|
ngfft16 8 8 10
|
|
ngfft17 8 8 10
|
|
ngfft18 8 8 10
|
|
ngfft19 8 8 10
|
|
ngfft20 8 8 10
|
|
ngfft21 8 8 10
|
|
ngfft22 8 8 10
|
|
ngfft23 8 8 10
|
|
ngfft24 8 8 10
|
|
ngfft25 8 8 10
|
|
ngfft26 8 8 10
|
|
ngfft27 8 8 10
|
|
ngfft28 8 8 8
|
|
ngfft29 8 8 8
|
|
ngfft30 8 8 8
|
|
ngfft31 8 8 8
|
|
ngfft32 8 8 8
|
|
ngfft33 8 8 8
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym1 6
|
|
nsym2 6
|
|
nsym3 6
|
|
nsym4 6
|
|
nsym5 6
|
|
nsym6 6
|
|
nsym7 6
|
|
nsym8 6
|
|
nsym9 6
|
|
nsym10 6
|
|
nsym11 6
|
|
nsym12 6
|
|
nsym13 6
|
|
nsym14 6
|
|
nsym15 6
|
|
nsym16 12
|
|
nsym17 12
|
|
nsym18 12
|
|
nsym19 12
|
|
nsym20 12
|
|
nsym21 12
|
|
nsym22 12
|
|
nsym23 12
|
|
nsym24 12
|
|
nsym25 12
|
|
nsym26 12
|
|
nsym27 12
|
|
nsym28 12
|
|
nsym29 12
|
|
nsym30 12
|
|
nsym31 12
|
|
nsym32 12
|
|
nsym33 12
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ3 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ4 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ5 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ6 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ7 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ8 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ9 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ10 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ11 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ12 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ13 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ14 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ15 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
occ16 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ17 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ18 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ19 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ20 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ21 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ22 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ23 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ24 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ25 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ26 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ27 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ28 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ29 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ30 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ31 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ32 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ33 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
prtvol -1
|
|
ptgroupma1 37
|
|
ptgroupma2 37
|
|
ptgroupma3 30
|
|
ptgroupma4 30
|
|
ptgroupma5 30
|
|
ptgroupma6 30
|
|
ptgroupma7 30
|
|
ptgroupma8 30
|
|
ptgroupma9 30
|
|
ptgroupma10 31
|
|
ptgroupma11 31
|
|
ptgroupma12 31
|
|
ptgroupma13 31
|
|
ptgroupma14 31
|
|
ptgroupma15 31
|
|
ptgroupma16 39
|
|
ptgroupma17 40
|
|
ptgroupma18 38
|
|
ptgroupma19 39
|
|
ptgroupma20 40
|
|
ptgroupma21 38
|
|
ptgroupma22 39
|
|
ptgroupma23 40
|
|
ptgroupma24 38
|
|
ptgroupma25 39
|
|
ptgroupma26 40
|
|
ptgroupma27 38
|
|
ptgroupma28 39
|
|
ptgroupma29 40
|
|
ptgroupma30 38
|
|
ptgroupma31 39
|
|
ptgroupma32 40
|
|
ptgroupma33 38
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim2 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim7 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim9 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim10 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim12 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim13 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim14 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim15 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim16 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim17 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim18 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim19 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim20 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim21 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim22 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim23 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim24 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim25 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim26 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim27 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim28 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim29 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim30 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim31 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim32 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim33 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
spgroup1 147
|
|
spgroup2 148
|
|
spgroup3 149
|
|
spgroup4 150
|
|
spgroup5 151
|
|
spgroup6 152
|
|
spgroup7 153
|
|
spgroup8 154
|
|
spgroup9 155
|
|
spgroup10 156
|
|
spgroup11 157
|
|
spgroup12 158
|
|
spgroup13 159
|
|
spgroup14 160
|
|
spgroup15 161
|
|
spgroup16 162
|
|
spgroup17 162
|
|
spgroup18 162
|
|
spgroup19 163
|
|
spgroup20 163
|
|
spgroup21 163
|
|
spgroup22 164
|
|
spgroup23 164
|
|
spgroup24 164
|
|
spgroup25 165
|
|
spgroup26 165
|
|
spgroup27 165
|
|
spgroup28 166
|
|
spgroup29 166
|
|
spgroup30 166
|
|
spgroup31 167
|
|
spgroup32 167
|
|
spgroup33 167
|
|
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
|
|
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
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
spinat3 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
|
|
spinat4 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
|
|
spinat5 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
|
|
spinat6 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
|
|
spinat7 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
|
|
spinat8 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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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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spinat11 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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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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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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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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spinat18 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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spinat19 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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spinat20 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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spinat21 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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spinat22 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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spinat23 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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spinat24 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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spinat25 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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spinat26 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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spinat27 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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spinat28 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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spinat29 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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spinat30 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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spinat31 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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spinat32 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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spinat33 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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symafm1 1 1 1 -1 -1 -1
|
|
symafm2 1 1 1 -1 -1 -1
|
|
symafm3 1 1 -1 1 -1 -1
|
|
symafm4 1 1 -1 1 -1 -1
|
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symafm5 1 1 -1 1 -1 -1
|
|
symafm6 1 1 -1 1 -1 -1
|
|
symafm7 1 1 -1 1 -1 -1
|
|
symafm8 1 1 -1 1 -1 -1
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symafm9 1 1 1 -1 -1 -1
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symafm10 1 1 -1 1 -1 -1
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symafm11 1 1 -1 1 -1 -1
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symafm12 1 1 -1 1 -1 -1
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symafm13 1 1 -1 1 -1 -1
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symafm14 1 1 1 -1 -1 -1
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symafm15 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
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symafm17 1 1 -1 1 -1 -1 -1 -1 1 -1
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1 1
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symafm18 1 1 -1 1 -1 -1 1 1 -1 1
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-1 -1
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symafm19 1 1 1 1 1 1 -1 -1 -1 -1
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-1 -1
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symafm20 1 1 -1 1 -1 -1 -1 -1 1 -1
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1 1
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symafm21 1 1 -1 1 -1 -1 1 1 -1 1
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-1 -1
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symafm22 1 1 1 1 1 1 -1 -1 -1 -1
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-1 -1
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symafm23 1 1 -1 1 -1 -1 -1 -1 1 -1
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1 1
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symafm24 1 1 -1 1 -1 -1 1 1 -1 1
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-1 -1
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symafm25 1 1 1 1 1 1 -1 -1 -1 -1
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-1 -1
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symafm26 1 1 -1 1 -1 -1 -1 -1 1 -1
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1 1
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symafm27 1 1 -1 1 -1 -1 1 1 -1 1
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-1 -1
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symafm28 1 1 1 -1 -1 -1 -1 -1 -1 1
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1 1
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symafm29 1 1 1 1 1 1 -1 -1 -1 -1
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-1 -1
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symafm30 1 1 1 -1 -1 -1 1 1 1 -1
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-1 -1
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symafm31 1 1 1 1 1 1 -1 -1 -1 -1
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-1 -1
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symafm32 1 1 1 -1 -1 -1 -1 -1 -1 1
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1 1
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symafm33 1 1 1 -1 -1 -1 1 1 1 -1
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-1 -1
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symrel1 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 1 0 -1 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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1 1 0 -1 0 0 0 0 -1 0 -1 0 1 1 0 0 0 -1
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symrel2 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 -1 0 0 0 -1 0 0 0 -1
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0 -1 0 0 0 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0
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symrel3 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 1
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symrel4 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 1
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1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 1 0 0 0 -1
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symrel5 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 1
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symrel6 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 1
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1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 1 0 0 0 -1
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symrel7 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 1
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-1 0 0 1 1 0 0 0 -1 1 1 0 0 -1 0 0 0 -1
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symrel8 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 1 0 -1 -1 0 0 0 1
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1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 1 0 0 0 -1
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symrel9 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 0 -1 0 -1 0 0
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symrel10 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
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symrel11 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
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1 0 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
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symrel12 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
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symrel13 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
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1 0 0 -1 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 1
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symrel14 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
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1 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 0 1
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symrel15 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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symrel21 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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symrel25 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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symrel26 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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symrel27 1 0 0 0 1 0 0 0 1 -1 -1 0 1 0 0 0 0 1
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symrel28 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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symrel29 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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symrel30 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
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|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
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-0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000
|
|
tnons26 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000
|
|
tnons27 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000
|
|
tnons28 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
tnons29 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
tnons30 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
|
|
tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
|
|
tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
|
|
-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000
|
|
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat1 1 1 1 1 1 1
|
|
typat2 1 1 1 1 1 1
|
|
typat3 1 1 1 1 1 1
|
|
typat4 1 1 1 1 1 1
|
|
typat5 1 1 1 1 1 1
|
|
typat6 1 1 1 1 1 1
|
|
typat7 1 1 1 1 1 1
|
|
typat8 1 1 1 1 1 1
|
|
typat9 1 1 1 1 1 1
|
|
typat10 1 1 1 1 1 1
|
|
typat11 1 1 1 1 1 1
|
|
typat12 1 1 1 1 1 1
|
|
typat13 1 1 1 1 1 1
|
|
typat14 1 1 1 1 1 1
|
|
typat15 1 1 1 1 1 1
|
|
typat16 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat17 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat18 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat19 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat20 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat21 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat22 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat23 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat24 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat25 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat26 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat27 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat28 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat29 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat30 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat31 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat32 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat33 1 1 1 1 1 1 1 1 1 1 1 1
|
|
xangst1 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
xangst2 1.3210030603E-01 1.1440222087E-01 1.1389131321E+00
|
|
-1.6512538254E-01 5.7201110435E-02 1.1389131321E+00
|
|
3.3025076507E-02 -1.7160333130E-01 1.1389131321E+00
|
|
-1.3210030603E-01 -1.1440222087E-01 6.8069924407E+00
|
|
1.6512538254E-01 -5.7201110435E-02 6.8069924407E+00
|
|
-3.3025076507E-02 1.7160333130E-01 6.8069924407E+00
|
|
xangst3 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
1.8415366859E+00 3.0429852141E+00 4.2387094408E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
3.8312429902E+00 5.4993708689E-01 4.2387094408E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
xangst4 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
xangst5 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 3.6989486880E+00
|
|
1.8415366859E+00 3.0429852141E+00 2.6511778150E+00
|
|
3.5560708417E+00 7.3324944919E-02 2.1114170623E+00
|
|
3.8312429902E+00 5.4993708689E-01 1.0636461893E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
xangst6 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 3.6989486880E+00
|
|
2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
3.5560708417E+00 7.3324944919E-02 2.1114170623E+00
|
|
-1.7145341558E+00 3.1163101591E+00 2.6511778150E+00
|
|
1.4393620074E+00 3.5929223010E+00 1.0636461893E+00
|
|
xangst7 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 2.1114170623E+00
|
|
1.8415366859E+00 3.0429852141E+00 1.0636461893E+00
|
|
3.5560708417E+00 7.3324944919E-02 3.6989486880E+00
|
|
3.8312429902E+00 5.4993708689E-01 2.6511778150E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
xangst8 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 2.1114170623E+00
|
|
2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
3.5560708417E+00 7.3324944919E-02 3.6989486880E+00
|
|
-1.7145341558E+00 3.1163101591E+00 1.0636461893E+00
|
|
1.4393620074E+00 3.5929223010E+00 2.6511778150E+00
|
|
xangst9 1.3210030603E-01 1.1440222087E-01 1.1389131321E+00
|
|
-1.6512538254E-01 5.7201110435E-02 1.1389131321E+00
|
|
3.3025076507E-02 -1.7160333130E-01 1.1389131321E+00
|
|
1.6512538254E-01 5.7201110435E-02 6.8069924407E+00
|
|
-1.3210030603E-01 1.1440222087E-01 6.8069924407E+00
|
|
-3.3025076507E-02 -1.7160333130E-01 6.8069924407E+00
|
|
xangst10 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
1.8415366859E+00 3.0429852141E+00 5.2388543650E-01
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
3.8312429902E+00 5.4993708689E-01 5.2388543650E-01
|
|
6.7734682700E-01 7.3324944919E-02 5.2388543650E-01
|
|
xangst11 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 5.2388543650E-01
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 5.2388543650E-01
|
|
1.4393620074E+00 3.5929223010E+00 5.2388543650E-01
|
|
xangst12 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
1.8415366859E+00 3.0429852141E+00 2.9051828752E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
3.8312429902E+00 5.4993708689E-01 2.9051828752E+00
|
|
6.7734682700E-01 7.3324944919E-02 2.9051828752E+00
|
|
xangst13 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 2.9051828752E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 2.9051828752E+00
|
|
1.4393620074E+00 3.5929223010E+00 2.9051828752E+00
|
|
xangst14 1.3210030603E-01 1.1440222087E-01 1.1389131321E+00
|
|
-1.6512538254E-01 5.7201110435E-02 1.1389131321E+00
|
|
3.3025076507E-02 -1.7160333130E-01 1.1389131321E+00
|
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-1.6512538254E-01 -5.7201110435E-02 1.1389131321E+00
|
|
1.3210030603E-01 -1.1440222087E-01 1.1389131321E+00
|
|
3.3025076507E-02 1.7160333130E-01 1.1389131321E+00
|
|
xangst15 1.3210030603E-01 1.1440222087E-01 1.1389131321E+00
|
|
-1.6512538254E-01 5.7201110435E-02 1.1389131321E+00
|
|
3.3025076507E-02 -1.7160333130E-01 1.1389131321E+00
|
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-1.6512538254E-01 -5.7201110435E-02 5.1118659185E+00
|
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1.3210030603E-01 -1.1440222087E-01 5.1118659185E+00
|
|
3.3025076507E-02 1.7160333130E-01 5.1118659185E+00
|
|
xangst16 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 5.2388543650E-01
|
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3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
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-1.7145341558E+00 3.1163101591E+00 5.2388543650E-01
|
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1.4393620074E+00 3.5929223010E+00 5.2388543650E-01
|
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1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
1.8415366859E+00 3.0429852141E+00 4.2387094408E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
3.8312429902E+00 5.4993708689E-01 4.2387094408E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
xangst17 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 5.2388543650E-01
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 5.2388543650E-01
|
|
1.4393620074E+00 3.5929223010E+00 5.2388543650E-01
|
|
1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
1.8415366859E+00 3.0429852141E+00 4.2387094408E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
3.8312429902E+00 5.4993708689E-01 4.2387094408E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
xangst18 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 5.2388543650E-01
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 5.2388543650E-01
|
|
1.4393620074E+00 3.5929223010E+00 5.2388543650E-01
|
|
1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
1.8415366859E+00 3.0429852141E+00 4.2387094408E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
3.8312429902E+00 5.4993708689E-01 4.2387094408E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
xangst19 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 2.9051828752E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 2.9051828752E+00
|
|
1.4393620074E+00 3.5929223010E+00 2.9051828752E+00
|
|
1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
1.8415366859E+00 3.0429852141E+00 1.8574120022E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
3.8312429902E+00 5.4993708689E-01 1.8574120022E+00
|
|
6.7734682700E-01 7.3324944919E-02 1.8574120022E+00
|
|
xangst20 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 2.9051828752E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 2.9051828752E+00
|
|
1.4393620074E+00 3.5929223010E+00 2.9051828752E+00
|
|
1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
1.8415366859E+00 3.0429852141E+00 1.8574120022E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
3.8312429902E+00 5.4993708689E-01 1.8574120022E+00
|
|
6.7734682700E-01 7.3324944919E-02 1.8574120022E+00
|
|
xangst21 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.7517214847E-01 6.2326203181E-01 2.9051828752E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
-1.7145341558E+00 3.1163101591E+00 2.9051828752E+00
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8.3000000000E-01 8.5000000000E-01 8.9000000000E-01
|
|
8.9000000000E-01 8.3000000000E-01 8.5000000000E-01
|
|
8.5000000000E-01 8.9000000000E-01 8.3000000000E-01
|
|
1.1000000000E-01 1.5000000000E-01 1.7000000000E-01
|
|
1.7000000000E-01 1.1000000000E-01 1.5000000000E-01
|
|
1.5000000000E-01 1.7000000000E-01 1.1000000000E-01
|
|
xred31 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
1.1000000000E-01 1.7000000000E-01 1.5000000000E-01
|
|
1.5000000000E-01 1.1000000000E-01 1.7000000000E-01
|
|
6.1000000000E-01 6.5000000000E-01 6.7000000000E-01
|
|
6.7000000000E-01 6.1000000000E-01 6.5000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 8.9000000000E-01
|
|
8.9000000000E-01 8.3000000000E-01 8.5000000000E-01
|
|
8.5000000000E-01 8.9000000000E-01 8.3000000000E-01
|
|
3.9000000000E-01 3.5000000000E-01 3.3000000000E-01
|
|
3.3000000000E-01 3.9000000000E-01 3.5000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 3.9000000000E-01
|
|
xred32 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
1.1000000000E-01 1.7000000000E-01 1.5000000000E-01
|
|
1.5000000000E-01 1.1000000000E-01 1.7000000000E-01
|
|
6.1000000000E-01 6.5000000000E-01 6.7000000000E-01
|
|
6.7000000000E-01 6.1000000000E-01 6.5000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 8.9000000000E-01
|
|
8.9000000000E-01 8.3000000000E-01 8.5000000000E-01
|
|
8.5000000000E-01 8.9000000000E-01 8.3000000000E-01
|
|
3.9000000000E-01 3.5000000000E-01 3.3000000000E-01
|
|
3.3000000000E-01 3.9000000000E-01 3.5000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 3.9000000000E-01
|
|
xred33 1.7000000000E-01 1.5000000000E-01 1.1000000000E-01
|
|
1.1000000000E-01 1.7000000000E-01 1.5000000000E-01
|
|
1.5000000000E-01 1.1000000000E-01 1.7000000000E-01
|
|
6.1000000000E-01 6.5000000000E-01 6.7000000000E-01
|
|
6.7000000000E-01 6.1000000000E-01 6.5000000000E-01
|
|
6.5000000000E-01 6.7000000000E-01 6.1000000000E-01
|
|
8.3000000000E-01 8.5000000000E-01 8.9000000000E-01
|
|
8.9000000000E-01 8.3000000000E-01 8.5000000000E-01
|
|
8.5000000000E-01 8.9000000000E-01 8.3000000000E-01
|
|
3.9000000000E-01 3.5000000000E-01 3.3000000000E-01
|
|
3.3000000000E-01 3.9000000000E-01 3.5000000000E-01
|
|
3.5000000000E-01 3.3000000000E-01 3.9000000000E-01
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 25.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 26.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 27.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 28.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 29.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 30.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 33.
|
|
|
|
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= 3.0 wall= 3.0
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 35 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 3.0 wall= 3.0
|