mirror of https://github.com/abinit/abinit.git
1404 lines
86 KiB
Plaintext
1404 lines
86 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 6 Nov 2024.
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- ( at 13h56 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v3_t23/t23.abi
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- output file -> t23.abo
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- root for input files -> t23i
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- root for output files -> t23o
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DATASET 1 : magnetic group, Shubnikov type III
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Fedorov space group P-1 (# 2); Bravais aP (primitive triclinic)
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Magnetic point group -1' (# 1)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.391 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 : 0.010 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type III
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Fedorov space group P2 (# 3); Bravais mP (primitive monocl.)
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Magnetic point group 2' (# 2)
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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 = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.446 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type III
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Fedorov space group P2_1 (# 4); Bravais mP (primitive monocl.)
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Magnetic point group 2' (# 2)
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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 = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.446 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 4 : magnetic group, Shubnikov type III
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Fedorov space group C2 (# 5); Bravais mC (1-face-center monocl.)
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Magnetic point group 2' (# 2)
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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 = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 6 nfft = 288 nkpt = 1
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================================================================================
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P This job should need less than 1.295 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 5 : magnetic group, Shubnikov type III
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Fedorov space group Pm (# 6); Bravais mP (primitive monocl.)
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Magnetic point group m' (# 3)
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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 = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.446 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 6 : magnetic group, Shubnikov type III
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Fedorov space group Pc (# 7); Bravais mP (primitive monocl.)
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Magnetic point group m' (# 3)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.446 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 7 : magnetic group, Shubnikov type III
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Fedorov space group Cm (# 8); Bravais mC (1-face-center monocl.)
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Magnetic point group m' (# 3)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 6 nfft = 288 nkpt = 1
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================================================================================
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P This job should need less than 1.295 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 8 : magnetic group, Shubnikov type III
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Fedorov space group Cc (# 9); Bravais mC (1-face-center monocl.)
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Magnetic point group m' (# 3)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 2 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 6 nfft = 288 nkpt = 1
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================================================================================
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P This job should need less than 1.295 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 9 : magnetic group, Shubnikov type III
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Fedorov space group P2/m (# 10); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m (# 5)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 10 : magnetic group, Shubnikov type III
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Fedorov space group P2/m (# 10); Bravais mP (primitive monocl.)
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Magnetic point group 2/m' (# 4)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 11 : magnetic group, Shubnikov type III
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Fedorov space group P2/m (# 10); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m' (# 6)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 12 : magnetic group, Shubnikov type III
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Fedorov space group P2_1/m (# 11); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m (# 5)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 13 : magnetic group, Shubnikov type III
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Fedorov space group P2_1/m (# 11); Bravais mP (primitive monocl.)
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Magnetic point group 2/m' (# 4)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 14 : magnetic group, Shubnikov type III
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Fedorov space group P2_1/m (# 11); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m' (# 6)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 15 : magnetic group, Shubnikov type III
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Fedorov space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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Magnetic point group 2'/m (# 5)
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================================================================================
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Values of the parameters that define the memory need for DATASET 15.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 6 nfft = 288 nkpt = 1
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================================================================================
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P This job should need less than 1.303 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 16 : magnetic group, Shubnikov type III
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Fedorov space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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Magnetic point group 2/m' (# 4)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 6 nfft = 288 nkpt = 1
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================================================================================
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P This job should need less than 1.303 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 17 : magnetic group, Shubnikov type III
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Fedorov space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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Magnetic point group 2'/m' (# 6)
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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 = 8 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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|
mpw = 6 nfft = 288 nkpt = 1
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================================================================================
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P This job should need less than 1.303 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 18 : magnetic group, Shubnikov type III
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Fedorov space group P2/c (# 13); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m (# 5)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
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|
- mband = 4 mffmem = 1 mkmem = 1
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|
mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 19 : magnetic group, Shubnikov type III
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Fedorov space group P2/c (# 13); Bravais mP (primitive monocl.)
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Magnetic point group 2/m' (# 4)
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================================================================================
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Values of the parameters that define the memory need for DATASET 19.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.454 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 20 : magnetic group, Shubnikov type III
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Fedorov space group P2/c (# 13); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m' (# 6)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
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|
mpw = 12 nfft = 640 nkpt = 1
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================================================================================
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|
P This job should need less than 1.454 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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|
================================================================================
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|
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DATASET 21 : magnetic group, Shubnikov type III
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Fedorov space group P2_1/c (# 14); Bravais mP (primitive monocl.)
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Magnetic point group 2'/m (# 5)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.454 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : magnetic group, Shubnikov type III
|
|
Fedorov space group P2_1/c (# 14); Bravais mP (primitive monocl.)
|
|
Magnetic point group 2/m' (# 4)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 22.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.454 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : magnetic group, Shubnikov type III
|
|
Fedorov space group P2_1/c (# 14); Bravais mP (primitive monocl.)
|
|
Magnetic point group 2'/m' (# 6)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 12 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.454 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type III
|
|
Fedorov space group C2/c (# 15); Bravais mC (1-face-center monocl.)
|
|
Magnetic point group 2'/m (# 5)
|
|
================================================================================
|
|
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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.303 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : magnetic group, Shubnikov type III
|
|
Fedorov space group C2/c (# 15); Bravais mC (1-face-center monocl.)
|
|
Magnetic point group 2/m' (# 4)
|
|
================================================================================
|
|
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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.303 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : magnetic group, Shubnikov type III
|
|
Fedorov space group C2/c (# 15); Bravais mC (1-face-center monocl.)
|
|
Magnetic point group 2'/m' (# 6)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 4 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.303 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell5 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell8 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell13 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell14 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell15 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell18 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell19 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell20 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell21 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell22 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell23 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell24 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell25 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell26 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
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
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom1 2
|
|
natom2 2
|
|
natom3 2
|
|
natom4 2
|
|
natom5 2
|
|
natom6 2
|
|
natom7 2
|
|
natom8 2
|
|
natom9 4
|
|
natom10 4
|
|
natom11 4
|
|
natom12 4
|
|
natom13 4
|
|
natom14 4
|
|
natom15 4
|
|
natom16 4
|
|
natom17 4
|
|
natom18 4
|
|
natom19 4
|
|
natom20 4
|
|
natom21 4
|
|
natom22 4
|
|
natom23 4
|
|
natom24 4
|
|
natom25 4
|
|
natom26 4
|
|
nband1 2
|
|
nband2 2
|
|
nband3 2
|
|
nband4 2
|
|
nband5 2
|
|
nband6 2
|
|
nband7 2
|
|
nband8 2
|
|
nband9 4
|
|
nband10 4
|
|
nband11 4
|
|
nband12 4
|
|
nband13 4
|
|
nband14 4
|
|
nband15 4
|
|
nband16 4
|
|
nband17 4
|
|
nband18 4
|
|
nband19 4
|
|
nband20 4
|
|
nband21 4
|
|
nband22 4
|
|
nband23 4
|
|
nband24 4
|
|
nband25 4
|
|
nband26 4
|
|
ndtset 26
|
|
ngfft1 8 8 8
|
|
ngfft2 8 8 10
|
|
ngfft3 8 8 10
|
|
ngfft4 6 6 8
|
|
ngfft5 8 8 10
|
|
ngfft6 8 8 10
|
|
ngfft7 6 6 8
|
|
ngfft8 6 6 8
|
|
ngfft9 8 8 10
|
|
ngfft10 8 8 10
|
|
ngfft11 8 8 10
|
|
ngfft12 8 8 10
|
|
ngfft13 8 8 10
|
|
ngfft14 8 8 10
|
|
ngfft15 6 6 8
|
|
ngfft16 6 6 8
|
|
ngfft17 6 6 8
|
|
ngfft18 8 8 10
|
|
ngfft19 8 8 10
|
|
ngfft20 8 8 10
|
|
ngfft21 8 8 10
|
|
ngfft22 8 8 10
|
|
ngfft23 8 8 10
|
|
ngfft24 6 6 8
|
|
ngfft25 6 6 8
|
|
ngfft26 6 6 8
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym1 2
|
|
nsym2 2
|
|
nsym3 2
|
|
nsym4 2
|
|
nsym5 2
|
|
nsym6 2
|
|
nsym7 2
|
|
nsym8 2
|
|
nsym9 4
|
|
nsym10 4
|
|
nsym11 4
|
|
nsym12 4
|
|
nsym13 4
|
|
nsym14 4
|
|
nsym15 4
|
|
nsym16 4
|
|
nsym17 4
|
|
nsym18 4
|
|
nsym19 4
|
|
nsym20 4
|
|
nsym21 4
|
|
nsym22 4
|
|
nsym23 4
|
|
nsym24 4
|
|
nsym25 4
|
|
nsym26 4
|
|
ntypat 1
|
|
occ1 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ2 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ3 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ4 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ5 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ6 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ7 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ8 1.000000 0.000000
|
|
1.000000 0.000000
|
|
occ9 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ10 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ11 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ12 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ13 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ14 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ15 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ16 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ17 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ18 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ19 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ20 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ21 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ22 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ23 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ24 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ25 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occ26 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occopt 7
|
|
prtvol -1
|
|
ptgroupma1 1
|
|
ptgroupma2 2
|
|
ptgroupma3 2
|
|
ptgroupma4 2
|
|
ptgroupma5 3
|
|
ptgroupma6 3
|
|
ptgroupma7 3
|
|
ptgroupma8 3
|
|
ptgroupma9 5
|
|
ptgroupma10 4
|
|
ptgroupma11 6
|
|
ptgroupma12 5
|
|
ptgroupma13 4
|
|
ptgroupma14 6
|
|
ptgroupma15 5
|
|
ptgroupma16 4
|
|
ptgroupma17 6
|
|
ptgroupma18 5
|
|
ptgroupma19 4
|
|
ptgroupma20 6
|
|
ptgroupma21 5
|
|
ptgroupma22 4
|
|
ptgroupma23 6
|
|
ptgroupma24 5
|
|
ptgroupma25 4
|
|
ptgroupma26 6
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
1.7364817767E-01 3.2813435772E-01 9.2853333471E-01
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim4 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim7 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim8 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim10 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim11 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim12 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim13 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim14 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim15 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim16 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim17 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim18 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim19 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim20 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim21 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
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rprim22 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
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1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
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rprim23 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 5.0599455709E-17 9.8480775301E-01
|
|
rprim24 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
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|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim25 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
rprim26 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
1.5628335990E+00 4.5539510139E-16 8.8632697771E+00
|
|
spgroup1 2
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|
spgroup2 3
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|
spgroup3 4
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|
spgroup4 5
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spgroup5 6
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|
spgroup6 7
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spgroup7 8
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spgroup8 9
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spgroup9 10
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spgroup10 10
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spgroup11 10
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spgroup12 11
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spgroup13 11
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spgroup14 11
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spgroup15 12
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spgroup16 12
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spgroup17 12
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spgroup18 13
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spgroup19 13
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spgroup20 13
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spgroup21 14
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spgroup22 14
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spgroup23 14
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spgroup24 15
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spgroup25 15
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spgroup26 15
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spinat1 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat3 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat4 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat5 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat6 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat7 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat8 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat9 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat10 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat11 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat12 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat13 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat14 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat15 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat16 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat17 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat18 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat19 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat20 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat21 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
spinat22 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat23 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat24 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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spinat25 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat26 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
symafm1 1 -1
|
|
symafm2 1 -1
|
|
symafm3 1 -1
|
|
symafm4 1 -1
|
|
symafm5 1 -1
|
|
symafm6 1 -1
|
|
symafm7 1 -1
|
|
symafm8 1 -1
|
|
symafm9 1 -1 -1 1
|
|
symafm10 1 1 -1 -1
|
|
symafm11 1 -1 1 -1
|
|
symafm12 1 -1 -1 1
|
|
symafm13 1 1 -1 -1
|
|
symafm14 1 -1 1 -1
|
|
symafm15 1 -1 -1 1
|
|
symafm16 1 1 -1 -1
|
|
symafm17 1 -1 1 -1
|
|
symafm18 1 -1 -1 1
|
|
symafm19 1 1 -1 -1
|
|
symafm20 1 -1 1 -1
|
|
symafm21 1 -1 -1 1
|
|
symafm22 1 1 -1 -1
|
|
symafm23 1 -1 1 -1
|
|
symafm24 1 -1 -1 1
|
|
symafm25 1 1 -1 -1
|
|
symafm26 1 -1 1 -1
|
|
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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symrel4 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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symrel5 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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symrel6 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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symrel7 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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symrel8 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
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symrel9 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel10 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel14 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel15 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
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symrel16 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
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symrel17 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
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symrel18 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel19 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel20 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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symrel24 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
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symrel25 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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|
-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
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|
symrel26 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 1
|
|
tnons1 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
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|
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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|
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons8 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
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tnons9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
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tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons16 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons17 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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tnons19 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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tnons20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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tnons21 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
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tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
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tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
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tnons24 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
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tnons25 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
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tnons26 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
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|
0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.5000000
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat1 1 1
|
|
typat2 1 1
|
|
typat3 1 1
|
|
typat4 1 1
|
|
typat5 1 1
|
|
typat6 1 1
|
|
typat7 1 1
|
|
typat8 1 1
|
|
typat9 1 1 1 1
|
|
typat10 1 1 1 1
|
|
typat11 1 1 1 1
|
|
typat12 1 1 1 1
|
|
typat13 1 1 1 1
|
|
typat14 1 1 1 1
|
|
typat15 1 1 1 1
|
|
typat16 1 1 1 1
|
|
typat17 1 1 1 1
|
|
typat18 1 1 1 1
|
|
typat19 1 1 1 1
|
|
typat20 1 1 1 1
|
|
typat21 1 1 1 1
|
|
typat22 1 1 1 1
|
|
typat23 1 1 1 1
|
|
typat24 1 1 1 1
|
|
typat25 1 1 1 1
|
|
typat26 1 1 1 1
|
|
xangst1 7.7603762877E-01 8.0450104669E-01 4.8644509137E-01
|
|
4.1241854141E+00 4.9755782009E+00 3.9357830120E+00
|
|
xangst2 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
3.8105637520E+00 6.3501265031E-01 4.1743139201E+00
|
|
xangst3 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
3.8105637520E+00 2.7517214847E+00 4.1743139201E+00
|
|
xangst4 -1.1314276005E+00 2.7517214847E+00 5.1592643956E-01
|
|
1.9584435219E+00 2.7517214847E+00 4.1743139201E+00
|
|
xangst5 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
7.2069262958E-01 3.5984050184E+00 5.1592643956E-01
|
|
xangst6 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
1.1342005903E+00 3.5984050184E+00 2.8610466194E+00
|
|
xangst7 -1.1314276005E+00 2.7517214847E+00 5.1592643956E-01
|
|
-1.1314276005E+00 1.4816961841E+00 5.1592643956E-01
|
|
xangst8 -1.1314276005E+00 2.7517214847E+00 5.1592643956E-01
|
|
-7.1791963978E-01 1.4816961841E+00 2.8610466194E+00
|
|
xangst9 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
3.8105637520E+00 6.3501265031E-01 4.1743139201E+00
|
|
3.8105637520E+00 3.5984050184E+00 4.1743139201E+00
|
|
7.2069262958E-01 3.5984050184E+00 5.1592643956E-01
|
|
xangst10 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
3.8105637520E+00 6.3501265031E-01 4.1743139201E+00
|
|
3.8105637520E+00 3.5984050184E+00 4.1743139201E+00
|
|
7.2069262958E-01 3.5984050184E+00 5.1592643956E-01
|
|
xangst11 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
|
|
3.8105637520E+00 6.3501265031E-01 4.1743139201E+00
|
|
3.8105637520E+00 3.5984050184E+00 4.1743139201E+00
|
|
7.2069262958E-01 3.5984050184E+00 5.1592643956E-01
|
|
xangst12 7.2069262958E-01 6.3501265031E-01 5.1592643956E-01
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|
|
2.0000000000E-02 6.8000000000E-01 6.1000000000E-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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abinit : before driver, prtvol=-1, debugging mode => will skip driver
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== END DATASET(S) ==============================================================
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================================================================================
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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
|
|
-
|
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- Proc. 0 individual time (sec): cpu= 1.6 wall= 1.6
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================================================================================
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Calculation completed.
|
|
.Delivered 0 WARNINGs and 28 COMMENTs to log file.
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|
+Overall time at end (sec) : cpu= 1.6 wall= 1.6
|