mirror of https://github.com/abinit/abinit.git
3402 lines
226 KiB
Plaintext
3402 lines
226 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 6 Nov 2024.
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- ( at 20h16 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v4_t21/t21.abi
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- output file -> t21.abo
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- root for input files -> t21i
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- root for output files -> t21o
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DATASET 1 : magnetic group, Shubnikov type III
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Fedorov space group P2 2 2 (# 16); Bravais oP (primitive ortho.)
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Magnetic point group 2'2'2 (# 7)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type III
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Fedorov space group P2 2 2_1 (# 17); Bravais oP (primitive ortho.)
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Magnetic point group 2'2'2 (# 7)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type III
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Fedorov space group P2 2 2_1 (# 17); Bravais oP (primitive ortho.)
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Magnetic point group 2'2'2 (# 7)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 4 : magnetic group, Shubnikov type III
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Fedorov space group P2_1 2_1 2 (# 18); Bravais oP (primitive ortho.)
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Magnetic point group 2'2'2 (# 7)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 5 : magnetic group, Shubnikov type III
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Fedorov space group P2_1 2_1 2 (# 18); Bravais oP (primitive ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 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 = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 6 : magnetic group, Shubnikov type III
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Fedorov space group P2_1 2_1 2_1 (# 19); Bravais oP (primitive ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 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 = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 7 : magnetic group, Shubnikov type III
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Fedorov space group C2 2 2_1 (# 20); Bravais oC (1-face-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 9 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 1.335 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 8 : magnetic group, Shubnikov type III
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Fedorov space group C2 2 2_1 (# 20); Bravais oC (1-face-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 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 = 9 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 1.335 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 9 : magnetic group, Shubnikov type III
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Fedorov space group C2 2 2 (# 21); Bravais oC (1-face-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 9 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 1.335 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 10 : magnetic group, Shubnikov type III
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Fedorov space group C2 2 2 (# 21); Bravais oC (1-face-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 9 nfft = 360 nkpt = 1
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================================================================================
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P This job should need less than 1.335 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 11 : magnetic group, Shubnikov type III
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Fedorov space group F2 2 2 (# 22); Bravais oF (face-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 6 mpssoang = 1 mqgrid = 3001
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natom = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 6 nfft = 216 nkpt = 1
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================================================================================
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P This job should need less than 1.271 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
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================================================================================
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DATASET 12 : magnetic group, Shubnikov type III
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Fedorov space group I2 2 2 (# 23); Bravais oI (body-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 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 = 8 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.398 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 13 : magnetic group, Shubnikov type III
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Fedorov space group I2_1 2_1 2_1 (# 24); Bravais oI (body-center ortho.)
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Magnetic point group 2'2'2 (# 7)
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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 = 4 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 1
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mpw = 8 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 1.398 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 14 : magnetic group, Shubnikov type III
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Fedorov space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
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Magnetic point group m'm2' (# 9)
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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 = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 15 : magnetic group, Shubnikov type III
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Fedorov space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
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Magnetic point group m'm'2 (# 8)
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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 = 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 = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 16 : magnetic group, Shubnikov type III
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Fedorov space group Pm c 2_1 (# 26); Bravais oP (primitive ortho.)
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Magnetic point group m'm2' (# 9)
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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 = 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 = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 17 : magnetic group, Shubnikov type III
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Fedorov space group Pm c 2_1 (# 26); Bravais oP (primitive ortho.)
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Magnetic point group m'm2' (# 9)
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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 = 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 = 15 nfft = 640 nkpt = 1
|
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================================================================================
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P This job should need less than 1.455 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 18 : magnetic group, Shubnikov type III
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Fedorov space group Pm c 2_1 (# 26); Bravais oP (primitive ortho.)
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Magnetic point group m'm'2 (# 8)
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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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.455 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 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 Pc c 2 (# 27); Bravais oP (primitive ortho.)
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Magnetic point group m'm2' (# 9)
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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 = 15 nfft = 640 nkpt = 1
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|
================================================================================
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|
P This job should need less than 1.455 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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|
================================================================================
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|
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DATASET 20 : magnetic group, Shubnikov type III
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Fedorov space group Pc c 2 (# 27); Bravais oP (primitive ortho.)
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Magnetic point group m'm'2 (# 8)
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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
|
|
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
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
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|
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DATASET 21 : magnetic group, Shubnikov type III
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Fedorov space group Pm a 2 (# 28); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 21.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pm a 2 (# 28); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pm a 2 (# 28); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pc a 2_1 (# 29); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pc a 2_1 (# 29); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pc a 2_1 (# 29); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn c 2 (# 30); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn c 2 (# 30); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn c 2 (# 30); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pm n 2_1 (# 31); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pm n 2_1 (# 31); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pm n 2_1 (# 31); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pb a 2 (# 32); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pb a 2 (# 32); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn a 2_1 (# 33); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn a 2_1 (# 33); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn a 2_1 (# 33); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn n 2 (# 34); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : magnetic group, Shubnikov type III
|
|
Fedorov space group Pn n 2 (# 34); Bravais oP (primitive ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.455 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cm c 2_1 (# 36); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cm c 2_1 (# 36); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 44 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cm c 2_1 (# 36); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cc c 2 (# 37); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : magnetic group, Shubnikov type III
|
|
Fedorov space group Cc c 2 (# 37); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
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 = 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 = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.335 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 47 : magnetic group, Shubnikov type III
|
|
Fedorov space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 47.
|
|
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 = 9 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 48 : magnetic group, Shubnikov type III
|
|
Fedorov space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 48.
|
|
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 = 9 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 49 : magnetic group, Shubnikov type III
|
|
Fedorov space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 49.
|
|
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 = 9 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 50 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ab m 2 (# 39); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 50.
|
|
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 = 9 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 51 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ab m 2 (# 39); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 51.
|
|
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 = 9 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 52 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ab m 2 (# 39); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 52.
|
|
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 = 9 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 53 : magnetic group, Shubnikov type III
|
|
Fedorov space group Am a 2 (# 40); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 53.
|
|
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 = 9 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 54 : magnetic group, Shubnikov type III
|
|
Fedorov space group Am a 2 (# 40); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 54.
|
|
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 = 9 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 55 : magnetic group, Shubnikov type III
|
|
Fedorov space group Am a 2 (# 40); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 55.
|
|
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 = 9 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 56 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ab a 2 (# 41); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 56.
|
|
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 = 9 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 57 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ab a 2 (# 41); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 57.
|
|
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 = 9 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 58 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ab a 2 (# 41); Bravais oC (1-face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 58.
|
|
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 = 9 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 59 : magnetic group, Shubnikov type III
|
|
Fedorov space group Fm m 2 (# 42); Bravais oF (face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 59.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 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 = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.271 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 60 : magnetic group, Shubnikov type III
|
|
Fedorov space group Fm m 2 (# 42); Bravais oF (face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 60.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 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 = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.271 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 61 : magnetic group, Shubnikov type III
|
|
Fedorov space group Fd d 2 (# 43); Bravais oF (face-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 61.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 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 = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.271 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 62 : magnetic group, Shubnikov type III
|
|
Fedorov space group Fd d 2 (# 43); Bravais oF (face-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 62.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 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 = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.271 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 63 : magnetic group, Shubnikov type III
|
|
Fedorov space group Im m 2 (# 44); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 63.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 64 : magnetic group, Shubnikov type III
|
|
Fedorov space group Im m 2 (# 44); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 64.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 65 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ib a 2 (# 45); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 65.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 66 : magnetic group, Shubnikov type III
|
|
Fedorov space group Ib a 2 (# 45); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 66.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 67 : magnetic group, Shubnikov type III
|
|
Fedorov space group Im a 2 (# 46); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 67.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 68 : magnetic group, Shubnikov type III
|
|
Fedorov space group Im a 2 (# 46); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm2' (# 9)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 68.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 69 : magnetic group, Shubnikov type III
|
|
Fedorov space group Im a 2 (# 46); Bravais oI (body-center ortho.)
|
|
Magnetic point group m'm'2 (# 8)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 69.
|
|
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 = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.398 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell1 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 7.0000000000E+00 8.0000000000E+00 9.0000000000E+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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell10 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell11 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell14 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell15 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell16 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell17 7.0000000000E+00 8.0000000000E+00 9.0000000000E+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 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell25 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell26 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell27 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell28 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell29 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell30 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell31 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell32 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell33 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell34 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell35 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell36 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell37 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell38 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell39 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell40 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell41 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell42 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell43 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell44 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell45 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell46 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell47 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell48 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell49 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell50 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell51 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell52 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell53 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell54 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell55 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell56 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell57 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell58 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell59 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell60 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell61 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell62 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell63 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell64 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell65 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell66 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell67 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell68 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell69 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
ecut 1.00000000E+00 Hartree
|
|
- fftalg 512
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42 43 44 45 46 47 48 49 50
|
|
51 52 53 54 55 56 57 58 59 60
|
|
61 62 63 64 65 66 67 68 69
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 4
|
|
nband 4
|
|
ndtset 69
|
|
ngfft1 8 8 10
|
|
ngfft2 8 8 10
|
|
ngfft3 8 8 10
|
|
ngfft4 8 8 10
|
|
ngfft5 8 8 10
|
|
ngfft6 8 8 10
|
|
ngfft7 6 6 10
|
|
ngfft8 6 6 10
|
|
ngfft9 6 6 10
|
|
ngfft10 6 6 10
|
|
ngfft11 6 6 6
|
|
ngfft12 8 8 8
|
|
ngfft13 8 8 8
|
|
ngfft14 8 8 10
|
|
ngfft15 8 8 10
|
|
ngfft16 8 8 10
|
|
ngfft17 8 8 10
|
|
ngfft18 8 8 10
|
|
ngfft19 8 8 10
|
|
ngfft20 8 8 10
|
|
ngfft21 8 8 10
|
|
ngfft22 8 8 10
|
|
ngfft23 8 8 10
|
|
ngfft24 8 8 10
|
|
ngfft25 8 8 10
|
|
ngfft26 8 8 10
|
|
ngfft27 8 8 10
|
|
ngfft28 8 8 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 6 6 10
|
|
ngfft41 6 6 10
|
|
ngfft42 6 6 10
|
|
ngfft43 6 6 10
|
|
ngfft44 6 6 10
|
|
ngfft45 6 6 10
|
|
ngfft46 6 6 10
|
|
ngfft47 8 6 6
|
|
ngfft48 8 6 6
|
|
ngfft49 8 6 6
|
|
ngfft50 8 6 6
|
|
ngfft51 8 6 6
|
|
ngfft52 8 6 6
|
|
ngfft53 8 6 6
|
|
ngfft54 8 6 6
|
|
ngfft55 8 6 6
|
|
ngfft56 8 6 6
|
|
ngfft57 8 6 6
|
|
ngfft58 8 6 6
|
|
ngfft59 6 6 6
|
|
ngfft60 6 6 6
|
|
ngfft61 6 6 6
|
|
ngfft62 6 6 6
|
|
ngfft63 8 8 8
|
|
ngfft64 8 8 8
|
|
ngfft65 8 8 8
|
|
ngfft66 8 8 8
|
|
ngfft67 8 8 8
|
|
ngfft68 8 8 8
|
|
ngfft69 8 8 8
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym 4
|
|
ntypat 1
|
|
occ 1.000000 1.000000 0.000000 0.000000
|
|
1.000000 1.000000 0.000000 0.000000
|
|
occopt 7
|
|
prtvol -1
|
|
ptgroupma1 7
|
|
ptgroupma2 7
|
|
ptgroupma3 7
|
|
ptgroupma4 7
|
|
ptgroupma5 7
|
|
ptgroupma6 7
|
|
ptgroupma7 7
|
|
ptgroupma8 7
|
|
ptgroupma9 7
|
|
ptgroupma10 7
|
|
ptgroupma11 7
|
|
ptgroupma12 7
|
|
ptgroupma13 7
|
|
ptgroupma14 9
|
|
ptgroupma15 8
|
|
ptgroupma16 9
|
|
ptgroupma17 9
|
|
ptgroupma18 8
|
|
ptgroupma19 9
|
|
ptgroupma20 8
|
|
ptgroupma21 9
|
|
ptgroupma22 9
|
|
ptgroupma23 8
|
|
ptgroupma24 9
|
|
ptgroupma25 9
|
|
ptgroupma26 8
|
|
ptgroupma27 9
|
|
ptgroupma28 9
|
|
ptgroupma29 8
|
|
ptgroupma30 9
|
|
ptgroupma31 9
|
|
ptgroupma32 8
|
|
ptgroupma33 9
|
|
ptgroupma34 8
|
|
ptgroupma35 9
|
|
ptgroupma36 9
|
|
ptgroupma37 8
|
|
ptgroupma38 9
|
|
ptgroupma39 8
|
|
ptgroupma40 9
|
|
ptgroupma41 8
|
|
ptgroupma42 9
|
|
ptgroupma43 9
|
|
ptgroupma44 8
|
|
ptgroupma45 9
|
|
ptgroupma46 8
|
|
ptgroupma47 9
|
|
ptgroupma48 9
|
|
ptgroupma49 8
|
|
ptgroupma50 9
|
|
ptgroupma51 9
|
|
ptgroupma52 8
|
|
ptgroupma53 9
|
|
ptgroupma54 9
|
|
ptgroupma55 8
|
|
ptgroupma56 9
|
|
ptgroupma57 9
|
|
ptgroupma58 8
|
|
ptgroupma59 9
|
|
ptgroupma60 8
|
|
ptgroupma61 9
|
|
ptgroupma62 8
|
|
ptgroupma63 9
|
|
ptgroupma64 8
|
|
ptgroupma65 9
|
|
ptgroupma66 8
|
|
ptgroupma67 9
|
|
ptgroupma68 9
|
|
ptgroupma69 8
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim5 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim7 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
5.5109105962E-16 5.5109105962E-16 9.0000000000E+00
|
|
rprim8 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
5.5109105962E-16 5.5109105962E-16 9.0000000000E+00
|
|
rprim9 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
5.5109105962E-16 5.5109105962E-16 9.0000000000E+00
|
|
rprim10 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
-3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
5.5109105962E-16 5.5109105962E-16 9.0000000000E+00
|
|
rprim11 5.2047488964E-16 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 2.7554552981E-16 4.5000000000E+00
|
|
3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
rprim12 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
|
|
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat15 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat16 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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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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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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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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spinat21 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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spinat22 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat23 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat24 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat25 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat26 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat27 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat28 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat29 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat30 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spinat31 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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spinat32 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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|
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spinat33 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat34 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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spinat35 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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spinat36 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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|
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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spinat37 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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spinat38 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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spinat39 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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spinat40 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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spinat41 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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spinat42 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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spinat43 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
|
|
spinat44 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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spinat45 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
|
|
spinat46 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
|
|
spinat47 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
|
|
spinat48 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
|
|
spinat49 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
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
spinat50 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
|
|
spinat51 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
|
|
spinat52 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
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat53 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
spinat54 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
spinat55 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
|
|
spinat56 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
|
|
spinat57 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
|
|
spinat58 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
|
|
-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
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spinat59 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
|
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
|
|
spinat60 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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spinat61 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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spinat62 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
|
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spinat63 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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spinat64 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
|
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spinat65 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
|
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spinat66 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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spinat67 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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spinat68 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
|
|
spinat69 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
|
|
symafm1 1 1 -1 -1
|
|
symafm2 1 1 -1 -1
|
|
symafm3 1 -1 1 -1
|
|
symafm4 1 1 -1 -1
|
|
symafm5 1 -1 -1 1
|
|
symafm6 1 1 -1 -1
|
|
symafm7 1 1 -1 -1
|
|
symafm8 1 -1 1 -1
|
|
symafm9 1 1 -1 -1
|
|
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
|
|
symafm27 1 -1 1 -1
|
|
symafm28 1 -1 -1 1
|
|
symafm29 1 1 -1 -1
|
|
symafm30 1 -1 1 -1
|
|
symafm31 1 -1 -1 1
|
|
symafm32 1 1 -1 -1
|
|
symafm33 1 -1 1 -1
|
|
symafm34 1 1 -1 -1
|
|
symafm35 1 -1 1 -1
|
|
symafm36 1 -1 -1 1
|
|
symafm37 1 1 -1 -1
|
|
symafm38 1 -1 1 -1
|
|
symafm39 1 1 -1 -1
|
|
symafm40 1 -1 1 -1
|
|
symafm41 1 1 -1 -1
|
|
symafm42 1 -1 1 -1
|
|
symafm43 1 -1 -1 1
|
|
symafm44 1 1 -1 -1
|
|
symafm45 1 -1 1 -1
|
|
symafm46 1 1 -1 -1
|
|
symafm47 1 -1 1 -1
|
|
symafm48 1 -1 -1 1
|
|
symafm49 1 1 -1 -1
|
|
symafm50 1 -1 1 -1
|
|
symafm51 1 -1 -1 1
|
|
symafm52 1 1 -1 -1
|
|
symafm53 1 -1 1 -1
|
|
symafm54 1 -1 -1 1
|
|
symafm55 1 1 -1 -1
|
|
symafm56 1 -1 1 -1
|
|
symafm57 1 -1 -1 1
|
|
symafm58 1 1 -1 -1
|
|
symafm59 1 -1 1 -1
|
|
symafm60 1 1 -1 -1
|
|
symafm61 1 -1 1 -1
|
|
symafm62 1 1 -1 -1
|
|
symafm63 1 -1 1 -1
|
|
symafm64 1 1 -1 -1
|
|
symafm65 1 -1 1 -1
|
|
symafm66 1 1 -1 -1
|
|
symafm67 1 -1 1 -1
|
|
symafm68 1 -1 -1 1
|
|
symafm69 1 1 -1 -1
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symrel68 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
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symrel69 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
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0 0 -1 1 1 1 -1 0 0 1 1 1 0 0 -1 0 -1 0
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toldfe 1.00000000E-06 Hartree
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typat 1 1 1 1
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2.0000000000E-02 6.8000000000E-01 1.1000000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 1.1000000000E-01
|
|
xred42 3.2000000000E-01 9.8000000000E-01 1.1000000000E-01
|
|
6.8000000000E-01 2.0000000000E-02 6.1000000000E-01
|
|
2.0000000000E-02 6.8000000000E-01 6.1000000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 1.1000000000E-01
|
|
xred43 3.2000000000E-01 9.8000000000E-01 1.1000000000E-01
|
|
6.8000000000E-01 2.0000000000E-02 6.1000000000E-01
|
|
2.0000000000E-02 6.8000000000E-01 6.1000000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 1.1000000000E-01
|
|
xred44 3.2000000000E-01 9.8000000000E-01 1.1000000000E-01
|
|
6.8000000000E-01 2.0000000000E-02 6.1000000000E-01
|
|
2.0000000000E-02 6.8000000000E-01 6.1000000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 1.1000000000E-01
|
|
xred45 3.2000000000E-01 9.8000000000E-01 1.1000000000E-01
|
|
6.8000000000E-01 2.0000000000E-02 1.1000000000E-01
|
|
2.0000000000E-02 6.8000000000E-01 6.1000000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 6.1000000000E-01
|
|
xred46 3.2000000000E-01 9.8000000000E-01 1.1000000000E-01
|
|
6.8000000000E-01 2.0000000000E-02 1.1000000000E-01
|
|
2.0000000000E-02 6.8000000000E-01 6.1000000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 6.1000000000E-01
|
|
xred47 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
1.7000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
8.3000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
xred48 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
1.7000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
8.3000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
xred49 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
1.7000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
8.3000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
xred50 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
1.7000000000E-01 4.6000000000E-01 7.6000000000E-01
|
|
8.3000000000E-01 7.6000000000E-01 4.6000000000E-01
|
|
xred51 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
1.7000000000E-01 4.6000000000E-01 7.6000000000E-01
|
|
8.3000000000E-01 7.6000000000E-01 4.6000000000E-01
|
|
xred52 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
1.7000000000E-01 4.6000000000E-01 7.6000000000E-01
|
|
8.3000000000E-01 7.6000000000E-01 4.6000000000E-01
|
|
xred53 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
6.7000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
3.3000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
xred54 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
6.7000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
3.3000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
xred55 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
6.7000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
3.3000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
xred56 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
6.7000000000E-01 4.6000000000E-01 7.6000000000E-01
|
|
3.3000000000E-01 7.6000000000E-01 4.6000000000E-01
|
|
xred57 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
6.7000000000E-01 4.6000000000E-01 7.6000000000E-01
|
|
3.3000000000E-01 7.6000000000E-01 4.6000000000E-01
|
|
xred58 1.7000000000E-01 2.6000000000E-01 9.6000000000E-01
|
|
8.3000000000E-01 9.6000000000E-01 2.6000000000E-01
|
|
6.7000000000E-01 4.6000000000E-01 7.6000000000E-01
|
|
3.3000000000E-01 7.6000000000E-01 4.6000000000E-01
|
|
xred59 9.0000000000E-02 1.3000000000E-01 2.1000000000E-01
|
|
1.3000000000E-01 9.0000000000E-02 5.7000000000E-01
|
|
7.9000000000E-01 4.3000000000E-01 9.1000000000E-01
|
|
4.3000000000E-01 7.9000000000E-01 8.7000000000E-01
|
|
xred60 9.0000000000E-02 1.3000000000E-01 2.1000000000E-01
|
|
1.3000000000E-01 9.0000000000E-02 5.7000000000E-01
|
|
7.9000000000E-01 4.3000000000E-01 9.1000000000E-01
|
|
4.3000000000E-01 7.9000000000E-01 8.7000000000E-01
|
|
xred61 9.0000000000E-02 1.3000000000E-01 2.1000000000E-01
|
|
1.3000000000E-01 9.0000000000E-02 5.7000000000E-01
|
|
4.0000000000E-02 6.8000000000E-01 1.6000000000E-01
|
|
6.8000000000E-01 4.0000000000E-02 1.2000000000E-01
|
|
xred62 9.0000000000E-02 1.3000000000E-01 2.1000000000E-01
|
|
1.3000000000E-01 9.0000000000E-02 5.7000000000E-01
|
|
4.0000000000E-02 6.8000000000E-01 1.6000000000E-01
|
|
6.8000000000E-01 4.0000000000E-02 1.2000000000E-01
|
|
xred63 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
9.6000000000E-01 2.8000000000E-01 2.0000000000E-02
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
xred64 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
9.6000000000E-01 2.8000000000E-01 2.0000000000E-02
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
xred65 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
xred66 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
xred67 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
9.6000000000E-01 7.8000000000E-01 5.2000000000E-01
|
|
2.6000000000E-01 4.4000000000E-01 4.8000000000E-01
|
|
xred68 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
9.6000000000E-01 7.8000000000E-01 5.2000000000E-01
|
|
2.6000000000E-01 4.4000000000E-01 4.8000000000E-01
|
|
xred69 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
9.6000000000E-01 7.8000000000E-01 5.2000000000E-01
|
|
2.6000000000E-01 4.4000000000E-01 4.8000000000E-01
|
|
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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|
chkinp: Checking input parameters for consistency, jdtset= 53.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 54.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 55.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 56.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 57.
|
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chkinp: Checking input parameters for consistency, jdtset= 58.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 59.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 60.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 61.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 62.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 63.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 64.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 65.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 66.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 67.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 68.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 69.
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip driver
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip outvars
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
abinit : before driver, prtvol=-1, debugging mode => will skip acknowledgments
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 9.1 wall= 9.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 71 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 9.1 wall= 9.1
|