mirror of https://github.com/abinit/abinit.git
6868 lines
492 KiB
Plaintext
6868 lines
492 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h09 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t98/t98.abi
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- output file -> t98.abo
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- root for input files -> t98i
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- root for output files -> t98o
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DATASET 1 : space group P3 (#143); Bravais hP (primitive hexag.)
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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 = 9 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 3 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 7 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 0.674 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 2 : space group P3_1 (#144); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 3 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 7 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 0.674 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 3 : space group P3_2 (#145); Bravais hP (primitive hexag.)
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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 = 9 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 3 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 7 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 0.674 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 4 : space group R3 (#146); Bravais hR (rhombohedral)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 9 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 3 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 7 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 0.639 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 5 : space group P-3 (#147); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 6 : space group R-3 (#148); Bravais hR (rhombohedral)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 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 0.712 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 : 0.006 Mbytes.
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================================================================================
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DATASET 7 : space group P3 1 2 (#149); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 8 : space group P3 2 1 (#150); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 9 : space group P3_1 1 2 (#151); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 10 : space group P3_1 2 1 (#152); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 11 : space group P3_2 1 2 (#153); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 12 : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 13 : space group R3 2 (#155); Bravais hR (rhombohedral)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 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 0.712 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 : 0.006 Mbytes.
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================================================================================
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DATASET 14 : space group P3 m 1 (#156); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 14.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 15 : space group P3 1 m (#157); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 16 : space group P3 c 1 (#158); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 17 : space group P3 1 c (#159); Bravais hP (primitive hexag.)
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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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 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 0.749 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 : 0.007 Mbytes.
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================================================================================
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DATASET 18 : space group R3 m (#160); Bravais hR (rhombohedral)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 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 0.712 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 : 0.006 Mbytes.
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================================================================================
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DATASET 19 : space group R3 c (#161); Bravais hR (rhombohedral)
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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 = 8 mpssoang = 1 mqgrid = 3001
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|
natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 1
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- mband = 12 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 0.712 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 : 0.006 Mbytes.
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================================================================================
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DATASET 20 : space group P-3 1 m (#162); Bravais hP (primitive hexag.)
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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 = 36 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 23 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 0.918 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 : 0.007 Mbytes.
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================================================================================
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DATASET 21 : space group P-3 1 c (#163); Bravais hP (primitive hexag.)
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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
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 23 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 0.918 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 : 0.007 Mbytes.
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================================================================================
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DATASET 22 : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 23 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 0.918 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 : 0.007 Mbytes.
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================================================================================
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DATASET 23 : space group P-3 c 1 (#165); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 23.
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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 = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : space group R-3 m (#166); Bravais hR (rhombohedral)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.878 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : space group R-3 c (#167); Bravais hR (rhombohedral)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.878 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : space group P6 (#168); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : space group P6_1 (#169); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
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 = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : space group P6_5 (#170); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : space group P6_2 (#171); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : space group P6_4 (#172); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : space group P6_3 (#173); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : space group P-6 (#174); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 32.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 18 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 6 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.749 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : space group P6/m (#175); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 33.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : space group P6_3/m (#176); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 34.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : space group P6 2 2 (#177); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 35.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : space group P6_1 2 2 (#178); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 36.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : space group P6_5 2 2 (#179); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 37.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : space group P6_2 2 2 (#180); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 38.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : space group P6_4 2 2 (#181); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 39.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : space group P6_3 2 2 (#182); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 40.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : space group P6 m m (#183); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 41.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : space group P6 c c (#184); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 42.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : space group P6_3 c m (#185); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 43.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 44 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 44.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : space group P-6 m 2 (#187); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 45.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : space group P-6 c 2 (#188); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 46.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 47 : space group P-6 2 m (#189); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 47.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 48 : space group P-6 2 c (#190); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 48.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 36 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 23 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.918 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 49 : space group P6/m m m (#191); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 49.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 72 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 45 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.337 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 50 : space group P6/m c c (#192); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 50.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 72 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 45 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.337 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 51 : space group P6_3/m c m (#193); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 51.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 72 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 45 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.337 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 52 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 52.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 72 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 45 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.337 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.007 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 9.0000000000E+00 Bohr
|
|
acell3 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell5 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 8.0000000000E+00 8.0000000000E+00 8.0000000000E+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 9.0000000000E+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 8.0000000000E+00 Bohr
|
|
acell14 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell15 8.0000000000E+00 8.0000000000E+00 9.0000000000E+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 8.0000000000E+00 Bohr
|
|
acell19 8.0000000000E+00 8.0000000000E+00 8.0000000000E+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 8.0000000000E+00 Bohr
|
|
acell25 8.0000000000E+00 8.0000000000E+00 8.0000000000E+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 9.0000000000E+00 Bohr
|
|
acell29 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell30 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell31 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell32 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell33 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell34 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell35 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell36 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell37 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell38 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell39 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell40 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell41 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell42 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell43 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell44 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell45 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell46 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell47 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell48 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell49 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell50 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell51 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell52 8.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
ecut 1.00000000E+00 Hartree
|
|
- fftalg 512
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42 43 44 45 46 47 48 49 50
|
|
51 52
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom1 9
|
|
natom2 9
|
|
natom3 9
|
|
natom4 9
|
|
natom5 18
|
|
natom6 18
|
|
natom7 18
|
|
natom8 18
|
|
natom9 18
|
|
natom10 18
|
|
natom11 18
|
|
natom12 18
|
|
natom13 18
|
|
natom14 18
|
|
natom15 18
|
|
natom16 18
|
|
natom17 18
|
|
natom18 18
|
|
natom19 18
|
|
natom20 36
|
|
natom21 36
|
|
natom22 36
|
|
natom23 36
|
|
natom24 36
|
|
natom25 36
|
|
natom26 18
|
|
natom27 18
|
|
natom28 18
|
|
natom29 18
|
|
natom30 18
|
|
natom31 18
|
|
natom32 18
|
|
natom33 36
|
|
natom34 36
|
|
natom35 36
|
|
natom36 36
|
|
natom37 36
|
|
natom38 36
|
|
natom39 36
|
|
natom40 36
|
|
natom41 36
|
|
natom42 36
|
|
natom43 36
|
|
natom44 36
|
|
natom45 36
|
|
natom46 36
|
|
natom47 36
|
|
natom48 36
|
|
natom49 72
|
|
natom50 72
|
|
natom51 72
|
|
natom52 72
|
|
nband1 7
|
|
nband2 7
|
|
nband3 7
|
|
nband4 7
|
|
nband5 12
|
|
nband6 12
|
|
nband7 12
|
|
nband8 12
|
|
nband9 12
|
|
nband10 12
|
|
nband11 12
|
|
nband12 12
|
|
nband13 12
|
|
nband14 12
|
|
nband15 12
|
|
nband16 12
|
|
nband17 12
|
|
nband18 12
|
|
nband19 12
|
|
nband20 23
|
|
nband21 23
|
|
nband22 23
|
|
nband23 23
|
|
nband24 23
|
|
nband25 23
|
|
nband26 12
|
|
nband27 12
|
|
nband28 12
|
|
nband29 12
|
|
nband30 12
|
|
nband31 12
|
|
nband32 12
|
|
nband33 23
|
|
nband34 23
|
|
nband35 23
|
|
nband36 23
|
|
nband37 23
|
|
nband38 23
|
|
nband39 23
|
|
nband40 23
|
|
nband41 23
|
|
nband42 23
|
|
nband43 23
|
|
nband44 23
|
|
nband45 23
|
|
nband46 23
|
|
nband47 23
|
|
nband48 23
|
|
nband49 45
|
|
nband50 45
|
|
nband51 45
|
|
nband52 45
|
|
ndtset 52
|
|
ngfft1 8 8 10
|
|
ngfft2 8 8 10
|
|
ngfft3 8 8 10
|
|
ngfft4 8 8 8
|
|
ngfft5 8 8 10
|
|
ngfft6 8 8 8
|
|
ngfft7 8 8 10
|
|
ngfft8 8 8 10
|
|
ngfft9 8 8 10
|
|
ngfft10 8 8 10
|
|
ngfft11 8 8 10
|
|
ngfft12 8 8 10
|
|
ngfft13 8 8 8
|
|
ngfft14 8 8 10
|
|
ngfft15 8 8 10
|
|
ngfft16 8 8 10
|
|
ngfft17 8 8 10
|
|
ngfft18 8 8 8
|
|
ngfft19 8 8 8
|
|
ngfft20 8 8 10
|
|
ngfft21 8 8 10
|
|
ngfft22 8 8 10
|
|
ngfft23 8 8 10
|
|
ngfft24 8 8 8
|
|
ngfft25 8 8 8
|
|
ngfft26 8 8 10
|
|
ngfft27 8 8 10
|
|
ngfft28 8 8 10
|
|
ngfft29 8 8 10
|
|
ngfft30 8 8 10
|
|
ngfft31 8 8 10
|
|
ngfft32 8 8 10
|
|
ngfft33 8 8 10
|
|
ngfft34 8 8 10
|
|
ngfft35 8 8 10
|
|
ngfft36 8 8 10
|
|
ngfft37 8 8 10
|
|
ngfft38 8 8 10
|
|
ngfft39 8 8 10
|
|
ngfft40 8 8 10
|
|
ngfft41 8 8 10
|
|
ngfft42 8 8 10
|
|
ngfft43 8 8 10
|
|
ngfft44 8 8 10
|
|
ngfft45 8 8 10
|
|
ngfft46 8 8 10
|
|
ngfft47 8 8 10
|
|
ngfft48 8 8 10
|
|
ngfft49 8 8 10
|
|
ngfft50 8 8 10
|
|
ngfft51 8 8 10
|
|
ngfft52 8 8 10
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
nsym1 3
|
|
nsym2 3
|
|
nsym3 3
|
|
nsym4 3
|
|
nsym5 6
|
|
nsym6 6
|
|
nsym7 6
|
|
nsym8 6
|
|
nsym9 6
|
|
nsym10 6
|
|
nsym11 6
|
|
nsym12 6
|
|
nsym13 6
|
|
nsym14 6
|
|
nsym15 6
|
|
nsym16 6
|
|
nsym17 6
|
|
nsym18 6
|
|
nsym19 6
|
|
nsym20 12
|
|
nsym21 12
|
|
nsym22 12
|
|
nsym23 12
|
|
nsym24 12
|
|
nsym25 12
|
|
nsym26 6
|
|
nsym27 6
|
|
nsym28 6
|
|
nsym29 6
|
|
nsym30 6
|
|
nsym31 6
|
|
nsym32 6
|
|
nsym33 12
|
|
nsym34 12
|
|
nsym35 12
|
|
nsym36 12
|
|
nsym37 12
|
|
nsym38 12
|
|
nsym39 12
|
|
nsym40 12
|
|
nsym41 12
|
|
nsym42 12
|
|
nsym43 12
|
|
nsym44 12
|
|
nsym45 12
|
|
nsym46 12
|
|
nsym47 12
|
|
nsym48 12
|
|
nsym49 24
|
|
nsym50 24
|
|
nsym51 24
|
|
nsym52 24
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
|
|
0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
|
|
0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
|
|
0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
|
|
0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ7 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ8 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ9 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ10 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ11 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ12 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ13 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ14 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ15 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ16 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ17 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ18 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ19 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ20 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ21 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ23 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ24 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ25 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ26 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ27 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ28 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ29 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ30 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ31 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ32 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
|
|
occ33 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ34 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000 0.000000 0.000000
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|
occ35 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ36 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ37 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ38 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ39 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ40 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ41 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ42 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ43 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ44 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ45 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ46 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ47 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ48 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ49 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000
|
|
occ50 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000
|
|
occ51 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000
|
|
occ52 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000
|
|
prtvol -1
|
|
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 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
|
|
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 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
|
|
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 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
|
|
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 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
|
|
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 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
|
|
rprim14 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
|
|
rprim15 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
|
|
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 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
|
|
rprim19 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
|
|
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 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
|
|
rprim25 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
|
|
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 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
|
|
rprim29 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
|
|
rprim30 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
|
|
rprim31 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
|
|
rprim32 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
|
|
rprim33 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
|
|
rprim34 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
|
|
rprim35 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
|
|
rprim36 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
|
|
rprim37 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
|
|
rprim38 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
|
|
rprim39 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
|
|
rprim40 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
|
|
rprim41 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
|
|
rprim42 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
|
|
rprim43 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
|
|
rprim44 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
|
|
rprim45 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
|
|
rprim46 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
|
|
rprim47 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
|
|
rprim48 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
|
|
rprim49 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
|
|
rprim50 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
|
|
rprim51 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
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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 0.5000000
|
|
-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 0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
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 0.0000000 0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000
|
|
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
tnons52 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
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 0.0000000 0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000
|
|
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 0.0000000 -0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
|
|
0.0000000 0.0000000 0.5000000 -0.0000000 -0.0000000 0.5000000
|
|
0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat1 1 1 1 1 1 1 1 1 1
|
|
typat2 1 1 1 1 1 1 1 1 1
|
|
typat3 1 1 1 1 1 1 1 1 1
|
|
typat4 1 1 1 1 1 1 1 1 1
|
|
typat5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat16 1 1 1 1 1 1 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 1 1 1 1 1 1
|
|
typat18 1 1 1 1 1 1 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 1 1 1 1 1 1
|
|
typat20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat26 1 1 1 1 1 1 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 1 1 1 1 1 1
|
|
typat28 1 1 1 1 1 1 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 1 1 1 1 1 1
|
|
typat30 1 1 1 1 1 1 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 1 1 1 1 1 1
|
|
typat32 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1
|
|
typat52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1
|
|
xangst1 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.5400506012E+00 9.7522176742E-01 3.1433126190E+00
|
|
4.4027543755E-01 2.0530984577E+00 1.4961691807E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
1.6912503587E+00 9.7888801467E-01 3.1433126190E+00
|
|
-5.5881113227E-01 2.2584083035E+00 1.4961691807E+00
|
|
xangst2 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 3.6989486880E+00
|
|
2.5400506012E+00 9.7522176742E-01 1.5557809933E+00
|
|
4.4027543755E-01 2.0530984577E+00 4.6712324322E+00
|
|
3.5560708417E+00 7.3324944919E-02 2.1114170623E+00
|
|
1.6912503587E+00 9.7888801467E-01 4.7308442448E+00
|
|
-5.5881113227E-01 2.2584083035E+00 3.0837008065E+00
|
|
xangst3 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 2.1114170623E+00
|
|
2.5400506012E+00 9.7522176742E-01 4.7308442448E+00
|
|
4.4027543755E-01 2.0530984577E+00 3.0837008065E+00
|
|
3.5560708417E+00 7.3324944919E-02 3.6989486880E+00
|
|
1.6912503587E+00 9.7888801467E-01 1.5557809933E+00
|
|
-5.5881113227E-01 2.2584083035E+00 4.6712324322E+00
|
|
xangst4 1.3210030603E-01 1.1440222087E-01 1.1389131321E+00
|
|
5.6307755445E-01 -5.5199071569E-01 4.9291100903E+00
|
|
-4.2627117502E-01 1.4581993078E+00 4.1799436266E+00
|
|
-1.6512538254E-01 5.7201110435E-02 1.1389131321E+00
|
|
1.9649920522E-01 7.6363482430E-01 4.9291100903E+00
|
|
-1.0497020568E+00 -1.0982613203E+00 4.1799436266E+00
|
|
3.3025076507E-02 -1.7160333130E-01 1.1389131321E+00
|
|
-7.5957675967E-01 -2.1164410861E-01 4.9291100903E+00
|
|
1.4759732318E+00 -3.5993798741E-01 4.1799436266E+00
|
|
xangst5 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.5400506012E+00 9.7522176742E-01 3.1433126190E+00
|
|
4.4027543755E-01 2.0530984577E+00 1.4961691807E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
1.6912503587E+00 9.7888801467E-01 3.1433126190E+00
|
|
-5.5881113227E-01 2.2584083035E+00 1.4961691807E+00
|
|
1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
-2.1167088344E-03 1.9541097821E+00 1.6192822583E+00
|
|
1.9981731396E+00 6.4525951529E-01 3.2664256966E+00
|
|
-2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
-4.2334176687E-01 2.6910254785E+00 1.6192822583E+00
|
|
1.6764333968E+00 1.6131487882E+00 3.2664256966E+00
|
|
-1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
4.2545847571E-01 2.6873592313E+00 1.6192822583E+00
|
|
2.6755199666E+00 1.4078389424E+00 3.2664256966E+00
|
|
xangst6 1.3210030603E-01 1.1440222087E-01 1.1389131321E+00
|
|
5.6307755445E-01 -5.5199071569E-01 4.9291100903E+00
|
|
-4.2627117502E-01 1.4581993078E+00 4.1799436266E+00
|
|
-1.6512538254E-01 5.7201110435E-02 1.1389131321E+00
|
|
1.9649920522E-01 7.6363482430E-01 4.9291100903E+00
|
|
-1.0497020568E+00 -1.0982613203E+00 4.1799436266E+00
|
|
3.3025076507E-02 -1.7160333130E-01 1.1389131321E+00
|
|
-7.5957675967E-01 -2.1164410861E-01 4.9291100903E+00
|
|
1.4759732318E+00 -3.5993798741E-01 4.1799436266E+00
|
|
-1.3210030603E-01 -1.1440222087E-01 6.8069924407E+00
|
|
-5.6307755445E-01 5.5199071569E-01 3.0167954825E+00
|
|
4.2627117502E-01 -1.4581993078E+00 3.7659619462E+00
|
|
1.6512538254E-01 -5.7201110435E-02 6.8069924407E+00
|
|
-1.9649920522E-01 -7.6363482430E-01 3.0167954825E+00
|
|
1.0497020568E+00 1.0982613203E+00 3.7659619462E+00
|
|
-3.3025076507E-02 1.7160333130E-01 6.8069924407E+00
|
|
7.5957675967E-01 2.1164410861E-01 3.0167954825E+00
|
|
-1.4759732318E+00 3.5993798741E-01 3.7659619462E+00
|
|
xangst7 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.5400506012E+00 9.7522176742E-01 3.1433126190E+00
|
|
4.4027543755E-01 2.0530984577E+00 1.4961691807E+00
|
|
1.8415366859E+00 3.0429852141E+00 4.2387094408E+00
|
|
1.6933670675E+00 9.7522176742E-01 1.6192822583E+00
|
|
-4.4027543755E-01 2.0530984577E+00 3.2664256966E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
1.6912503587E+00 9.7888801467E-01 3.1433126190E+00
|
|
-5.5881113227E-01 2.2584083035E+00 1.4961691807E+00
|
|
3.8312429902E+00 5.4993708689E-01 4.2387094408E+00
|
|
2.1145921255E+00 1.7121374639E+00 1.6192822583E+00
|
|
-1.1853569472E-01 3.0209877307E+00 3.2664256966E+00
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
2.5421673101E+00 9.7888801467E-01 1.6192822583E+00
|
|
5.5881113227E-01 2.2584083035E+00 3.2664256966E+00
|
|
xangst8 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 5.2388543650E-01
|
|
2.5400506012E+00 9.7522176742E-01 3.1433126190E+00
|
|
4.4027543755E-01 2.0530984577E+00 1.4961691807E+00
|
|
2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
4.2334176687E-01 2.6910254785E+00 1.6192822583E+00
|
|
2.5569842719E+00 1.6131487882E+00 3.2664256966E+00
|
|
3.5560708417E+00 7.3324944919E-02 5.2388543650E-01
|
|
1.6912503587E+00 9.7888801467E-01 3.1433126190E+00
|
|
-5.5881113227E-01 2.2584083035E+00 1.4961691807E+00
|
|
-1.7145341558E+00 3.1163101591E+00 4.2387094408E+00
|
|
2.1167088344E-03 1.9541097821E+00 1.6192822583E+00
|
|
2.2352445291E+00 6.4525951529E-01 3.2664256966E+00
|
|
1.4393620074E+00 3.5929223010E+00 4.2387094408E+00
|
|
-4.2545847571E-01 2.6873592313E+00 1.6192822583E+00
|
|
1.5578977021E+00 1.4078389424E+00 3.2664256966E+00
|
|
xangst9 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 3.6989486880E+00
|
|
2.5400506012E+00 9.7522176742E-01 1.5557809933E+00
|
|
4.4027543755E-01 2.0530984577E+00 4.6712324322E+00
|
|
1.8415366859E+00 3.0429852141E+00 2.6511778150E+00
|
|
1.6933670675E+00 9.7522176742E-01 3.1750632513E-02
|
|
-4.4027543755E-01 2.0530984577E+00 1.6788940708E+00
|
|
3.5560708417E+00 7.3324944919E-02 2.1114170623E+00
|
|
1.6912503587E+00 9.7888801467E-01 4.7308442448E+00
|
|
-5.5881113227E-01 2.2584083035E+00 3.0837008065E+00
|
|
3.8312429902E+00 5.4993708689E-01 1.0636461893E+00
|
|
2.1145921255E+00 1.7121374639E+00 3.2068138841E+00
|
|
-1.1853569472E-01 3.0209877307E+00 9.1362445065E-02
|
|
6.7734682700E-01 7.3324944919E-02 4.2387094408E+00
|
|
2.5421673101E+00 9.7888801467E-01 1.6192822583E+00
|
|
5.5881113227E-01 2.2584083035E+00 3.2664256966E+00
|
|
xangst10 4.0217467853E-01 5.4993708689E-01 5.2388543650E-01
|
|
2.1188255432E+00 1.7121374639E+00 3.1433126190E+00
|
|
1.1853569472E-01 3.0209877307E+00 1.4961691807E+00
|
|
2.3918809828E+00 3.0429852141E+00 3.6989486880E+00
|
|
2.5400506012E+00 9.7522176742E-01 1.5557809933E+00
|
|
4.4027543755E-01 2.0530984577E+00 4.6712324322E+00
|
|
2.7517214847E-01 6.2326203181E-01 4.2387094408E+00
|
|
4.2334176687E-01 2.6910254785E+00 1.6192822583E+00
|
|
2.5569842719E+00 1.6131487882E+00 3.2664256966E+00
|
|
3.5560708417E+00 7.3324944919E-02 2.1114170623E+00
|
|
1.6912503587E+00 9.7888801467E-01 4.7308442448E+00
|
|
-5.5881113227E-01 2.2584083035E+00 3.0837008065E+00
|
|
-1.7145341558E+00 3.1163101591E+00 2.6511778150E+00
|
|
2.1167088344E-03 1.9541097821E+00 3.1750632513E-02
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1.5000000000E-01 1.7000000000E-01 8.9000000000E-01
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4.6700000000E-01 7.3400000000E-01 3.4000000000E-01
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8.2400000000E-01 4.4000000000E-01 6.8585000000E-01
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znucl 1.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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chkinp: Checking input parameters for consistency, jdtset= 9.
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chkinp: Checking input parameters for consistency, jdtset= 10.
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chkinp: Checking input parameters for consistency, jdtset= 11.
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chkinp: Checking input parameters for consistency, jdtset= 12.
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chkinp: Checking input parameters for consistency, jdtset= 13.
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chkinp: Checking input parameters for consistency, jdtset= 14.
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chkinp: Checking input parameters for consistency, jdtset= 15.
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chkinp: Checking input parameters for consistency, jdtset= 16.
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chkinp: Checking input parameters for consistency, jdtset= 17.
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chkinp: Checking input parameters for consistency, jdtset= 18.
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chkinp: Checking input parameters for consistency, jdtset= 19.
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chkinp: Checking input parameters for consistency, jdtset= 20.
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chkinp: Checking input parameters for consistency, jdtset= 21.
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chkinp: Checking input parameters for consistency, jdtset= 22.
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chkinp: Checking input parameters for consistency, jdtset= 23.
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chkinp: Checking input parameters for consistency, jdtset= 24.
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chkinp: Checking input parameters for consistency, jdtset= 25.
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chkinp: Checking input parameters for consistency, jdtset= 26.
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chkinp: Checking input parameters for consistency, jdtset= 27.
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chkinp: Checking input parameters for consistency, jdtset= 28.
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chkinp: Checking input parameters for consistency, jdtset= 29.
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chkinp: Checking input parameters for consistency, jdtset= 30.
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chkinp: Checking input parameters for consistency, jdtset= 31.
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chkinp: Checking input parameters for consistency, jdtset= 32.
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chkinp: Checking input parameters for consistency, jdtset= 33.
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chkinp: Checking input parameters for consistency, jdtset= 34.
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chkinp: Checking input parameters for consistency, jdtset= 35.
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chkinp: Checking input parameters for consistency, jdtset= 36.
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chkinp: Checking input parameters for consistency, jdtset= 37.
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chkinp: Checking input parameters for consistency, jdtset= 38.
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chkinp: Checking input parameters for consistency, jdtset= 39.
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chkinp: Checking input parameters for consistency, jdtset= 40.
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chkinp: Checking input parameters for consistency, jdtset= 41.
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chkinp: Checking input parameters for consistency, jdtset= 42.
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chkinp: Checking input parameters for consistency, jdtset= 43.
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chkinp: Checking input parameters for consistency, jdtset= 44.
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chkinp: Checking input parameters for consistency, jdtset= 45.
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chkinp: Checking input parameters for consistency, jdtset= 46.
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chkinp: Checking input parameters for consistency, jdtset= 47.
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chkinp: Checking input parameters for consistency, jdtset= 48.
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chkinp: Checking input parameters for consistency, jdtset= 49.
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chkinp: Checking input parameters for consistency, jdtset= 50.
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chkinp: Checking input parameters for consistency, jdtset= 51.
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|
chkinp: Checking input parameters for consistency, jdtset= 52.
|
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|
abinit : before driver, prtvol=-1, debugging mode => will skip driver
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
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|
abinit : before driver, prtvol=-1, debugging mode => will skip outvars
|
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|
|
|
- Timing analysis has been suppressed with timopt=0
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|
abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 82.9 wall= 82.9
|
|
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|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 55 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 82.9 wall= 82.9
|