mirror of https://github.com/abinit/abinit.git
5445 lines
380 KiB
Plaintext
5445 lines
380 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t26/t26.abi
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- output file -> t26.abo
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- root for input files -> t26i
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- root for output files -> t26o
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DATASET 1 : space group P2 2 2 (# 16); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 2 : space group P2 2 2_1 (# 17); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 3 : space group P2_1 2_1 2 (# 18); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 4 : space group P2_1 2_1 2_1 (# 19); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 5 : space group C2 2 2_1 (# 20); Bravais oC (1-face-center ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.622 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 6 : space group C2 2 2 (# 21); Bravais oC (1-face-center ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.622 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 7 : space group F2 2 2 (# 22); Bravais oF (face-center ortho.)
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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 = 6 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.577 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 : 0.004 Mbytes.
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================================================================================
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DATASET 8 : space group I2 2 2 (# 23); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.660 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 9 : space group I2_1 2_1 2_1 (# 24); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.660 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 10 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 11 : space group Pm c 2_1 (# 26); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 12 : space group Pc c 2 (# 27); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 13 : space group Pm a 2 (# 28); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 14 : space group Pc a 2_1 (# 29); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 15 : space group Pn c 2 (# 30); Bravais oP (primitive ortho.)
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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 = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 16 : space group Pm n 2_1 (# 31); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 16.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 17 : space group Pb a 2 (# 32); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 17.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
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================================================================================
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DATASET 18 : space group Pn a 2_1 (# 33); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 18.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.699 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 : 0.007 Mbytes.
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================================================================================
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DATASET 19 : space group Pn n 2 (# 34); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 19.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 1
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|
- mband = 8 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 0.699 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 : 0.007 Mbytes.
|
|
================================================================================
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DATASET 20 : space group Cm m 2 (# 35); Bravais oC (1-face-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 20.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 1
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|
- mband = 8 mffmem = 1 mkmem = 1
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|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 0.622 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.
|
|
================================================================================
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DATASET 21 : space group Cm c 2_1 (# 36); Bravais oC (1-face-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 8 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 0.622 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.
|
|
================================================================================
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DATASET 22 : space group Cc c 2 (# 37); Bravais oC (1-face-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
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|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
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|
occopt = 1 xclevel = 1
|
|
- mband = 8 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 0.622 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.
|
|
================================================================================
|
|
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DATASET 23 : space group Am m 2 (# 38); Bravais oC (1-face-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 23.
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|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.600 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : space group Ab m 2 (# 39); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.600 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : space group Am a 2 (# 40); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.600 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : space group Ab a 2 (# 41); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 288 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.600 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : space group Fm m 2 (# 42); Bravais oF (face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 27.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.577 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : space group Fd d 2 (# 43); Bravais oF (face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.577 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : space group Im m 2 (# 44); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.660 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 30 : space group Ib a 2 (# 45); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.660 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 31 : space group Im a 2 (# 46); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 12 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 8 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.660 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 32 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : space group Pn n n (# 48); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : space group Pc c m (# 49); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : space group Pb a n (# 50); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : space group Pn n a (# 52); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : space group Pm n a (# 53); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : space group Pc c a (# 54); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : space group Pb a m (# 55); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : space group Pc c n (# 56); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : space group Pb c m (# 57); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : space group Pn n m (# 58); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 44 : space group Pm m n (# 59); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : space group Pb c n (# 60); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : space group Pb c a (# 61); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 47 : space group Pn m a (# 62); Bravais oP (primitive ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 47.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.802 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 48 : space group Cm c m (# 63); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 48.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.724 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 49 : space group Cm c a (# 64); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 49.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.724 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 50 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 50.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.724 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 51 : space group Cc c m (# 66); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 51.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.724 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 52 : space group Cm m a (# 67); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 52.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.724 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 53 : space group Cc c a (# 68); Bravais oC (1-face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 53.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.724 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 54 : space group Fm m m (# 69); Bravais oF (face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 54.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.674 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 55 : space group Fd d d (# 70); Bravais oF (face-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 55.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.674 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.004 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 56 : space group Im m m (# 71); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.760 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 57 : space group Ib a m (# 72); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.760 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 58 : space group Ib c a (# 73); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
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 = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.760 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 59 : space group Im m a (# 74); Bravais oI (body-center ortho.)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 59.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 24 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 15 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.760 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell5 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell6 1.0000000000E+00 1.0000000000E+00 1.0000000000E+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 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell13 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell14 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell15 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell22 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell23 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell24 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell25 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell26 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell27 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell28 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell29 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell30 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell31 1.0000000000E+00 1.0000000000E+00 1.0000000000E+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 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell41 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell42 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell43 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell44 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell45 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell46 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell47 7.0000000000E+00 8.0000000000E+00 9.0000000000E+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
|
|
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
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom1 12
|
|
natom2 12
|
|
natom3 12
|
|
natom4 12
|
|
natom5 12
|
|
natom6 12
|
|
natom7 12
|
|
natom8 12
|
|
natom9 12
|
|
natom10 12
|
|
natom11 12
|
|
natom12 12
|
|
natom13 12
|
|
natom14 12
|
|
natom15 12
|
|
natom16 12
|
|
natom17 12
|
|
natom18 12
|
|
natom19 12
|
|
natom20 12
|
|
natom21 12
|
|
natom22 12
|
|
natom23 12
|
|
natom24 12
|
|
natom25 12
|
|
natom26 12
|
|
natom27 12
|
|
natom28 12
|
|
natom29 12
|
|
natom30 12
|
|
natom31 12
|
|
natom32 24
|
|
natom33 24
|
|
natom34 24
|
|
natom35 24
|
|
natom36 24
|
|
natom37 24
|
|
natom38 24
|
|
natom39 24
|
|
natom40 24
|
|
natom41 24
|
|
natom42 24
|
|
natom43 24
|
|
natom44 24
|
|
natom45 24
|
|
natom46 24
|
|
natom47 24
|
|
natom48 24
|
|
natom49 24
|
|
natom50 24
|
|
natom51 24
|
|
natom52 24
|
|
natom53 24
|
|
natom54 24
|
|
natom55 24
|
|
natom56 24
|
|
natom57 24
|
|
natom58 24
|
|
natom59 24
|
|
nband1 8
|
|
nband2 8
|
|
nband3 8
|
|
nband4 8
|
|
nband5 8
|
|
nband6 8
|
|
nband7 8
|
|
nband8 8
|
|
nband9 8
|
|
nband10 8
|
|
nband11 8
|
|
nband12 8
|
|
nband13 8
|
|
nband14 8
|
|
nband15 8
|
|
nband16 8
|
|
nband17 8
|
|
nband18 8
|
|
nband19 8
|
|
nband20 8
|
|
nband21 8
|
|
nband22 8
|
|
nband23 8
|
|
nband24 8
|
|
nband25 8
|
|
nband26 8
|
|
nband27 8
|
|
nband28 8
|
|
nband29 8
|
|
nband30 8
|
|
nband31 8
|
|
nband32 15
|
|
nband33 15
|
|
nband34 15
|
|
nband35 15
|
|
nband36 15
|
|
nband37 15
|
|
nband38 15
|
|
nband39 15
|
|
nband40 15
|
|
nband41 15
|
|
nband42 15
|
|
nband43 15
|
|
nband44 15
|
|
nband45 15
|
|
nband46 15
|
|
nband47 15
|
|
nband48 15
|
|
nband49 15
|
|
nband50 15
|
|
nband51 15
|
|
nband52 15
|
|
nband53 15
|
|
nband54 15
|
|
nband55 15
|
|
nband56 15
|
|
nband57 15
|
|
nband58 15
|
|
nband59 15
|
|
ndtset 59
|
|
ngfft1 8 8 10
|
|
ngfft2 8 8 10
|
|
ngfft3 8 8 10
|
|
ngfft4 8 8 10
|
|
ngfft5 6 6 10
|
|
ngfft6 6 6 10
|
|
ngfft7 6 6 6
|
|
ngfft8 8 8 8
|
|
ngfft9 8 8 8
|
|
ngfft10 8 8 10
|
|
ngfft11 8 8 10
|
|
ngfft12 8 8 10
|
|
ngfft13 8 8 10
|
|
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 6 6 10
|
|
ngfft21 6 6 10
|
|
ngfft22 6 6 10
|
|
ngfft23 8 6 6
|
|
ngfft24 8 6 6
|
|
ngfft25 8 6 6
|
|
ngfft26 8 6 6
|
|
ngfft27 6 6 6
|
|
ngfft28 6 6 6
|
|
ngfft29 8 8 8
|
|
ngfft30 8 8 8
|
|
ngfft31 8 8 8
|
|
ngfft32 8 8 10
|
|
ngfft33 8 8 10
|
|
ngfft34 8 8 10
|
|
ngfft35 8 8 10
|
|
ngfft36 8 8 10
|
|
ngfft37 8 8 10
|
|
ngfft38 8 8 10
|
|
ngfft39 8 8 10
|
|
ngfft40 8 8 10
|
|
ngfft41 8 8 10
|
|
ngfft42 8 8 10
|
|
ngfft43 8 8 10
|
|
ngfft44 8 8 10
|
|
ngfft45 8 8 10
|
|
ngfft46 8 8 10
|
|
ngfft47 8 8 10
|
|
ngfft48 6 6 10
|
|
ngfft49 6 6 10
|
|
ngfft50 6 6 10
|
|
ngfft51 6 6 10
|
|
ngfft52 6 6 10
|
|
ngfft53 6 6 10
|
|
ngfft54 6 6 6
|
|
ngfft55 6 6 6
|
|
ngfft56 8 8 8
|
|
ngfft57 8 8 8
|
|
ngfft58 8 8 8
|
|
ngfft59 8 8 8
|
|
nkpt 1
|
|
nline 1
|
|
nstep 1
|
|
nsym1 4
|
|
nsym2 4
|
|
nsym3 4
|
|
nsym4 4
|
|
nsym5 4
|
|
nsym6 4
|
|
nsym7 4
|
|
nsym8 4
|
|
nsym9 4
|
|
nsym10 4
|
|
nsym11 4
|
|
nsym12 4
|
|
nsym13 4
|
|
nsym14 4
|
|
nsym15 4
|
|
nsym16 4
|
|
nsym17 4
|
|
nsym18 4
|
|
nsym19 4
|
|
nsym20 4
|
|
nsym21 4
|
|
nsym22 4
|
|
nsym23 4
|
|
nsym24 4
|
|
nsym25 4
|
|
nsym26 4
|
|
nsym27 4
|
|
nsym28 4
|
|
nsym29 4
|
|
nsym30 4
|
|
nsym31 4
|
|
nsym32 8
|
|
nsym33 8
|
|
nsym34 8
|
|
nsym35 8
|
|
nsym36 8
|
|
nsym37 8
|
|
nsym38 8
|
|
nsym39 8
|
|
nsym40 8
|
|
nsym41 8
|
|
nsym42 8
|
|
nsym43 8
|
|
nsym44 8
|
|
nsym45 8
|
|
nsym46 8
|
|
nsym47 8
|
|
nsym48 8
|
|
nsym49 8
|
|
nsym50 8
|
|
nsym51 8
|
|
nsym52 8
|
|
nsym53 8
|
|
nsym54 8
|
|
nsym55 8
|
|
nsym56 8
|
|
nsym57 8
|
|
nsym58 8
|
|
nsym59 8
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000
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occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000
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occ6 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000
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occ7 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ8 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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occ9 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ10 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ11 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ12 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ13 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ14 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ15 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ16 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ17 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000
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|
occ18 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ19 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ20 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ21 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ23 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ24 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ25 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ26 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ27 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ28 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
|
|
occ29 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ30 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000
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|
occ31 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000
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|
occ32 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ33 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ34 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000
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|
occ35 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000
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occ36 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000
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|
occ37 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000
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|
occ38 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000
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occ39 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ40 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ41 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ42 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ43 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
|
|
occ44 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
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|
occ45 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
0.000000 0.000000 0.000000
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|
occ46 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
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|
occ47 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ48 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
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|
occ49 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ50 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ51 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ52 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ53 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ54 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ55 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ56 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ57 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ58 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
occ59 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000
|
|
prtvol -1
|
|
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 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
|
|
rprim6 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
|
|
rprim7 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
|
|
rprim8 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
|
|
rprim9 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
|
|
rprim10 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
|
|
rprim11 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
|
|
rprim12 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
|
|
rprim13 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
|
|
rprim14 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
|
|
rprim15 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
|
|
rprim16 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
|
|
rprim17 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
|
|
rprim18 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
|
|
rprim19 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
|
|
rprim20 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
|
|
rprim21 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
|
|
rprim22 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
|
|
rprim23 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.2047488964E-16 4.0000000000E+00 4.5000000000E+00
|
|
3.0616169979E-17 -4.0000000000E+00 4.5000000000E+00
|
|
rprim24 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.2047488964E-16 4.0000000000E+00 4.5000000000E+00
|
|
3.0616169979E-17 -4.0000000000E+00 4.5000000000E+00
|
|
rprim25 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.2047488964E-16 4.0000000000E+00 4.5000000000E+00
|
|
3.0616169979E-17 -4.0000000000E+00 4.5000000000E+00
|
|
rprim26 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.2047488964E-16 4.0000000000E+00 4.5000000000E+00
|
|
3.0616169979E-17 -4.0000000000E+00 4.5000000000E+00
|
|
rprim27 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
|
|
rprim28 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
|
|
rprim29 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
|
|
rprim30 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
|
|
rprim31 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
|
|
3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
|
|
rprim32 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
|
|
rprim33 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
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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symrel49 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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symrel50 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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symrel51 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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symrel52 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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symrel53 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 1
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symrel54 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
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-1 0 0 0 -1 0 0 0 -1 0 -1 1 -1 0 1 0 0 1
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0 1 -1 0 1 0 -1 1 0 1 0 0 1 0 -1 1 -1 0
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symrel55 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0
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-1 0 0 0 -1 0 0 0 -1 0 -1 1 -1 0 1 0 0 1
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0 1 -1 0 1 0 -1 1 0 1 0 0 1 0 -1 1 -1 0
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symrel56 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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-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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symrel57 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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-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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symrel58 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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-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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symrel59 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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-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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tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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tnons4 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
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tnons5 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
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tnons6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons7 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons9 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
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tnons10 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons11 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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tnons12 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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tnons13 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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tnons14 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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tnons15 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
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tnons16 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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tnons17 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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tnons18 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000
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tnons19 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tnons20 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons21 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
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0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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tnons22 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 -0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000
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tnons23 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons24 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons25 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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tnons26 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tnons27 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons28 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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tnons29 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons30 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
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tnons32 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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tnons33 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tnons34 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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tnons35 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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tnons36 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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-0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000
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-0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000
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tnons37 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.5000000 0.0000000 0.5000000 0.5000000
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-0.0000000 -0.0000000 -0.0000000 0.5000000 -0.0000000 -0.0000000
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0.5000000 0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000
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tnons38 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.5000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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0.5000000 -0.0000000 0.5000000 -0.0000000 -0.0000000 -0.0000000
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tnons39 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 0.5000000
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tnons40 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.5000000 -0.0000000 0.5000000 0.5000000 -0.0000000
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tnons41 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.0000000 0.5000000 0.5000000 0.5000000 0.0000000 0.5000000
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tnons42 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.5000000 0.0000000 0.5000000 0.0000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5000000
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tnons43 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tnons44 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons45 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.0000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
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-0.0000000 -0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000
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-0.0000000 -0.0000000 0.5000000 0.5000000 0.5000000 -0.0000000
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tnons46 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
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tnons47 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.0000000 0.5000000 0.5000000 0.5000000
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tnons48 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
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0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
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0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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tnons49 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.0000000 0.0000000 0.0000000
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tnons50 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons51 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 -0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 -0.0000000 0.5000000 0.0000000 -0.0000000 0.5000000
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tnons52 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons53 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
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tnons54 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons55 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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0.2500000 0.2500000 0.2500000 0.2500000 0.2500000 0.2500000
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tnons56 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons57 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
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tnons58 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.5000000
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0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
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0.0000000 0.5000000 0.5000000 0.5000000 0.5000000 0.0000000
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tnons59 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000
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0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
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0.5000000 -0.0000000 0.5000000 -0.0000000 0.0000000 0.0000000
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toldfe 1.00000000E-06 Hartree
|
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typat1 1 1 1 1 1 1 1 1 1 1 1 1
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typat2 1 1 1 1 1 1 1 1 1 1 1 1
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typat3 1 1 1 1 1 1 1 1 1 1 1 1
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typat4 1 1 1 1 1 1 1 1 1 1 1 1
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typat5 1 1 1 1 1 1 1 1 1 1 1 1
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typat6 1 1 1 1 1 1 1 1 1 1 1 1
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typat7 1 1 1 1 1 1 1 1 1 1 1 1
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typat8 1 1 1 1 1 1 1 1 1 1 1 1
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typat9 1 1 1 1 1 1 1 1 1 1 1 1
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typat10 1 1 1 1 1 1 1 1 1 1 1 1
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typat11 1 1 1 1 1 1 1 1 1 1 1 1
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typat12 1 1 1 1 1 1 1 1 1 1 1 1
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typat13 1 1 1 1 1 1 1 1 1 1 1 1
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typat14 1 1 1 1 1 1 1 1 1 1 1 1
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typat15 1 1 1 1 1 1 1 1 1 1 1 1
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typat16 1 1 1 1 1 1 1 1 1 1 1 1
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typat17 1 1 1 1 1 1 1 1 1 1 1 1
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typat18 1 1 1 1 1 1 1 1 1 1 1 1
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typat19 1 1 1 1 1 1 1 1 1 1 1 1
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typat20 1 1 1 1 1 1 1 1 1 1 1 1
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typat21 1 1 1 1 1 1 1 1 1 1 1 1
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typat22 1 1 1 1 1 1 1 1 1 1 1 1
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typat23 1 1 1 1 1 1 1 1 1 1 1 1
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typat24 1 1 1 1 1 1 1 1 1 1 1 1
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typat25 1 1 1 1 1 1 1 1 1 1 1 1
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typat26 1 1 1 1 1 1 1 1 1 1 1 1
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typat27 1 1 1 1 1 1 1 1 1 1 1 1
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typat28 1 1 1 1 1 1 1 1 1 1 1 1
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typat29 1 1 1 1 1 1 1 1 1 1 1 1
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typat30 1 1 1 1 1 1 1 1 1 1 1 1
|
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typat31 1 1 1 1 1 1 1 1 1 1 1 1
|
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typat32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
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1 1 1 1
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typat33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
|
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typat43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
|
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typat45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
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1 1 1 1
|
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typat46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
|
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typat47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
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1 1 1 1
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typat48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
|
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typat49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
|
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typat50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
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1 1 1 1
|
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typat51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat52 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1
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typat53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat58 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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typat59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1
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2.2225442761E-01 1.3716273247E+00 1.4961691807E+00
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xangst18 6.2972087822E-01 6.3501265031E-01 5.2388543650E-01
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8.6679226767E-01 1.3970278307E-01 3.1433126190E+00
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3.4819860325E+00 2.8617903441E+00 1.4961691807E+00
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xcart1 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart2 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 3.5100000000E+00
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xcart3 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart4 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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6.5800000000E+00 5.4080000000E+00 6.1726500000E+00
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xcart5 -2.3100000000E+00 5.2000000000E+00 9.9000000000E-01
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xcart6 -2.3100000000E+00 5.2000000000E+00 9.9000000000E-01
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7.3300000000E-01 2.0100000000E-01 6.6000000000E-01
|
|
3.8400000000E-01 2.6400000000E-01 3.1415000000E-01
|
|
xred53 3.2000000000E-01 9.8000000000E-01 1.1000000000E-01
|
|
2.0100000000E-01 7.3300000000E-01 6.6000000000E-01
|
|
2.6400000000E-01 3.8400000000E-01 3.1415000000E-01
|
|
6.8000000000E-01 2.0000000000E-02 1.1000000000E-01
|
|
7.9900000000E-01 2.6700000000E-01 6.6000000000E-01
|
|
7.3600000000E-01 6.1600000000E-01 3.1415000000E-01
|
|
9.8000000000E-01 3.2000000000E-01 8.9000000000E-01
|
|
7.3300000000E-01 2.0100000000E-01 3.4000000000E-01
|
|
3.8400000000E-01 2.6400000000E-01 6.8585000000E-01
|
|
2.0000000000E-02 6.8000000000E-01 8.9000000000E-01
|
|
2.6700000000E-01 7.9900000000E-01 3.4000000000E-01
|
|
6.1600000000E-01 7.3600000000E-01 6.8585000000E-01
|
|
1.8000000000E-01 5.2000000000E-01 3.9000000000E-01
|
|
2.9900000000E-01 7.6700000000E-01 8.4000000000E-01
|
|
2.3600000000E-01 1.1600000000E-01 1.8585000000E-01
|
|
8.2000000000E-01 4.8000000000E-01 3.9000000000E-01
|
|
7.0100000000E-01 2.3300000000E-01 8.4000000000E-01
|
|
7.6400000000E-01 8.8400000000E-01 1.8585000000E-01
|
|
5.2000000000E-01 1.8000000000E-01 6.1000000000E-01
|
|
7.6700000000E-01 2.9900000000E-01 1.6000000000E-01
|
|
1.1600000000E-01 2.3600000000E-01 8.1415000000E-01
|
|
4.8000000000E-01 8.2000000000E-01 6.1000000000E-01
|
|
2.3300000000E-01 7.0100000000E-01 1.6000000000E-01
|
|
8.8400000000E-01 7.6400000000E-01 8.1415000000E-01
|
|
xred54 9.0000000000E-02 1.3000000000E-01 2.1000000000E-01
|
|
3.9300000000E-01 9.2700000000E-01 5.4100000000E-01
|
|
6.9815000000E-01 9.3015000000E-01 9.4985000000E-01
|
|
1.3000000000E-01 9.0000000000E-02 5.7000000000E-01
|
|
9.2700000000E-01 3.9300000000E-01 1.3900000000E-01
|
|
9.3015000000E-01 6.9815000000E-01 4.2185000000E-01
|
|
2.1000000000E-01 5.7000000000E-01 9.0000000000E-02
|
|
5.4100000000E-01 1.3900000000E-01 3.9300000000E-01
|
|
9.4985000000E-01 4.2185000000E-01 6.9815000000E-01
|
|
5.7000000000E-01 2.1000000000E-01 1.3000000000E-01
|
|
1.3900000000E-01 5.4100000000E-01 9.2700000000E-01
|
|
4.2185000000E-01 9.4985000000E-01 9.3015000000E-01
|
|
9.1000000000E-01 8.7000000000E-01 7.9000000000E-01
|
|
6.0700000000E-01 7.3000000000E-02 4.5900000000E-01
|
|
3.0185000000E-01 6.9850000000E-02 5.0150000000E-02
|
|
8.7000000000E-01 9.1000000000E-01 4.3000000000E-01
|
|
7.3000000000E-02 6.0700000000E-01 8.6100000000E-01
|
|
6.9850000000E-02 3.0185000000E-01 5.7815000000E-01
|
|
7.9000000000E-01 4.3000000000E-01 9.1000000000E-01
|
|
4.5900000000E-01 8.6100000000E-01 6.0700000000E-01
|
|
5.0150000000E-02 5.7815000000E-01 3.0185000000E-01
|
|
4.3000000000E-01 7.9000000000E-01 8.7000000000E-01
|
|
8.6100000000E-01 4.5900000000E-01 7.3000000000E-02
|
|
5.7815000000E-01 5.0150000000E-02 6.9850000000E-02
|
|
xred55 9.0000000000E-02 1.3000000000E-01 2.1000000000E-01
|
|
3.9300000000E-01 9.2700000000E-01 5.4100000000E-01
|
|
6.9815000000E-01 9.3015000000E-01 9.4985000000E-01
|
|
1.3000000000E-01 9.0000000000E-02 5.7000000000E-01
|
|
9.2700000000E-01 3.9300000000E-01 1.3900000000E-01
|
|
9.3015000000E-01 6.9815000000E-01 4.2185000000E-01
|
|
2.1000000000E-01 5.7000000000E-01 9.0000000000E-02
|
|
5.4100000000E-01 1.3900000000E-01 3.9300000000E-01
|
|
9.4985000000E-01 4.2185000000E-01 6.9815000000E-01
|
|
5.7000000000E-01 2.1000000000E-01 1.3000000000E-01
|
|
1.3900000000E-01 5.4100000000E-01 9.2700000000E-01
|
|
4.2185000000E-01 9.4985000000E-01 9.3015000000E-01
|
|
1.6000000000E-01 1.2000000000E-01 4.0000000000E-02
|
|
8.5700000000E-01 3.2300000000E-01 7.0900000000E-01
|
|
5.5185000000E-01 3.1985000000E-01 3.0015000000E-01
|
|
1.2000000000E-01 1.6000000000E-01 6.8000000000E-01
|
|
3.2300000000E-01 8.5700000000E-01 1.1100000000E-01
|
|
3.1985000000E-01 5.5185000000E-01 8.2815000000E-01
|
|
4.0000000000E-02 6.8000000000E-01 1.6000000000E-01
|
|
7.0900000000E-01 1.1100000000E-01 8.5700000000E-01
|
|
3.0015000000E-01 8.2815000000E-01 5.5185000000E-01
|
|
6.8000000000E-01 4.0000000000E-02 1.2000000000E-01
|
|
1.1100000000E-01 7.0900000000E-01 3.2300000000E-01
|
|
8.2815000000E-01 3.0015000000E-01 3.1985000000E-01
|
|
xred56 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
1.2700000000E-01 3.9400000000E-01 2.0100000000E-01
|
|
1.3815000000E-01 7.5415000000E-01 2.6400000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
1.9300000000E-01 9.2600000000E-01 7.9900000000E-01
|
|
4.9015000000E-01 8.7415000000E-01 7.3600000000E-01
|
|
4.0000000000E-02 7.2000000000E-01 9.8000000000E-01
|
|
8.0700000000E-01 6.0600000000E-01 7.3300000000E-01
|
|
5.0985000000E-01 2.4585000000E-01 3.8400000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
8.7300000000E-01 7.4000000000E-02 2.6700000000E-01
|
|
8.6185000000E-01 1.2585000000E-01 6.1600000000E-01
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
8.7300000000E-01 6.0600000000E-01 7.9900000000E-01
|
|
8.6185000000E-01 2.4585000000E-01 7.3600000000E-01
|
|
4.0000000000E-02 6.0000000000E-02 3.2000000000E-01
|
|
8.0700000000E-01 7.4000000000E-02 2.0100000000E-01
|
|
5.0985000000E-01 1.2585000000E-01 2.6400000000E-01
|
|
9.6000000000E-01 2.8000000000E-01 2.0000000000E-02
|
|
1.9300000000E-01 3.9400000000E-01 2.6700000000E-01
|
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4.9015000000E-01 7.5415000000E-01 6.1600000000E-01
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
1.2700000000E-01 9.2600000000E-01 7.3300000000E-01
|
|
1.3815000000E-01 8.7415000000E-01 3.8400000000E-01
|
|
xred57 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
1.2700000000E-01 3.9400000000E-01 2.0100000000E-01
|
|
1.3815000000E-01 7.5415000000E-01 2.6400000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
1.9300000000E-01 9.2600000000E-01 7.9900000000E-01
|
|
4.9015000000E-01 8.7415000000E-01 7.3600000000E-01
|
|
5.4000000000E-01 2.2000000000E-01 9.8000000000E-01
|
|
3.0700000000E-01 1.0600000000E-01 7.3300000000E-01
|
|
9.8500000000E-03 7.4585000000E-01 3.8400000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
3.7300000000E-01 5.7400000000E-01 2.6700000000E-01
|
|
3.6185000000E-01 6.2585000000E-01 6.1600000000E-01
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
8.7300000000E-01 6.0600000000E-01 7.9900000000E-01
|
|
8.6185000000E-01 2.4585000000E-01 7.3600000000E-01
|
|
4.0000000000E-02 6.0000000000E-02 3.2000000000E-01
|
|
8.0700000000E-01 7.4000000000E-02 2.0100000000E-01
|
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5.0985000000E-01 1.2585000000E-01 2.6400000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
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6.9300000000E-01 8.9400000000E-01 2.6700000000E-01
|
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9.9015000000E-01 2.5415000000E-01 6.1600000000E-01
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
6.2700000000E-01 4.2600000000E-01 7.3300000000E-01
|
|
6.3815000000E-01 3.7415000000E-01 3.8400000000E-01
|
|
xred58 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
1.2700000000E-01 3.9400000000E-01 2.0100000000E-01
|
|
1.3815000000E-01 7.5415000000E-01 2.6400000000E-01
|
|
4.6000000000E-01 9.4000000000E-01 1.8000000000E-01
|
|
6.9300000000E-01 9.2600000000E-01 2.9900000000E-01
|
|
9.9015000000E-01 8.7415000000E-01 2.3600000000E-01
|
|
4.0000000000E-02 2.2000000000E-01 4.8000000000E-01
|
|
8.0700000000E-01 1.0600000000E-01 2.3300000000E-01
|
|
5.0985000000E-01 7.4585000000E-01 8.8400000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
3.7300000000E-01 5.7400000000E-01 2.6700000000E-01
|
|
3.6185000000E-01 6.2585000000E-01 6.1600000000E-01
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
8.7300000000E-01 6.0600000000E-01 7.9900000000E-01
|
|
8.6185000000E-01 2.4585000000E-01 7.3600000000E-01
|
|
5.4000000000E-01 6.0000000000E-02 8.2000000000E-01
|
|
3.0700000000E-01 7.4000000000E-02 7.0100000000E-01
|
|
9.8500000000E-03 1.2585000000E-01 7.6400000000E-01
|
|
9.6000000000E-01 7.8000000000E-01 5.2000000000E-01
|
|
1.9300000000E-01 8.9400000000E-01 7.6700000000E-01
|
|
4.9015000000E-01 2.5415000000E-01 1.1600000000E-01
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
6.2700000000E-01 4.2600000000E-01 7.3300000000E-01
|
|
6.3815000000E-01 3.7415000000E-01 3.8400000000E-01
|
|
xred59 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
1.2700000000E-01 3.9400000000E-01 2.0100000000E-01
|
|
1.3815000000E-01 7.5415000000E-01 2.6400000000E-01
|
|
4.6000000000E-01 9.4000000000E-01 1.8000000000E-01
|
|
6.9300000000E-01 9.2600000000E-01 2.9900000000E-01
|
|
9.9015000000E-01 8.7415000000E-01 2.3600000000E-01
|
|
5.4000000000E-01 7.2000000000E-01 4.8000000000E-01
|
|
3.0700000000E-01 6.0600000000E-01 2.3300000000E-01
|
|
9.8500000000E-03 2.4585000000E-01 8.8400000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
8.7300000000E-01 7.4000000000E-02 2.6700000000E-01
|
|
8.6185000000E-01 1.2585000000E-01 6.1600000000E-01
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
8.7300000000E-01 6.0600000000E-01 7.9900000000E-01
|
|
8.6185000000E-01 2.4585000000E-01 7.3600000000E-01
|
|
5.4000000000E-01 6.0000000000E-02 8.2000000000E-01
|
|
3.0700000000E-01 7.4000000000E-02 7.0100000000E-01
|
|
9.8500000000E-03 1.2585000000E-01 7.6400000000E-01
|
|
4.6000000000E-01 2.8000000000E-01 5.2000000000E-01
|
|
6.9300000000E-01 3.9400000000E-01 7.6700000000E-01
|
|
9.9015000000E-01 7.5415000000E-01 1.1600000000E-01
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
1.2700000000E-01 9.2600000000E-01 7.3300000000E-01
|
|
1.3815000000E-01 8.7415000000E-01 3.8400000000E-01
|
|
znucl 1.00000
|
|
|
|
================================================================================
|
|
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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.
|
|
|
|
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.
|
|
|
|
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= 2.2 wall= 2.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 61 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.2 wall= 2.2
|