mirror of https://github.com/abinit/abinit.git
5511 lines
399 KiB
Plaintext
5511 lines
399 KiB
Plaintext
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.Version 10.2.4.2 of ABINIT, released Nov 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Wed 6 Nov 2024.
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- ( at 20h10 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v3_t35/t35.abi
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- output file -> t35.abo
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- root for input files -> t35i
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- root for output files -> t35o
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DATASET 1 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_a (primitive ortho., a-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 2 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_b (primitive ortho., b-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 3 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_c (primitive ortho., c-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 4 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_A (primitive ortho., A-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 5 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_B (primitive ortho., B-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 6 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_C (primitive ortho., C-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 7 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c m (# 57)
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Magnetic Bravais lattice oP_I (primitive ortho., centered magnetic, #13)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 8 : magnetic group, Shubnikov type IV
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Fedorov space group Pn n m (# 58)
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Magnetic Bravais lattice oP_a (primitive ortho., a-magnetic, #11)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 9 : magnetic group, Shubnikov type IV
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Fedorov space group Pn n m (# 58)
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Magnetic Bravais lattice oP_c (primitive ortho., c-magnetic, #11)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
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lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 10 : magnetic group, Shubnikov type IV
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Fedorov space group Pn n m (# 58)
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Magnetic Bravais lattice oP_A (primitive ortho., A-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 11 : magnetic group, Shubnikov type IV
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Fedorov space group Pn n m (# 58)
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Magnetic Bravais lattice oP_C (primitive ortho., C-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 12 : magnetic group, Shubnikov type IV
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Fedorov space group Pn n m (# 58)
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Magnetic Bravais lattice oP_I (primitive ortho., centered magnetic, #13)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 13 : magnetic group, Shubnikov type IV
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Fedorov space group Pm m n (# 59)
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Magnetic Bravais lattice oP_a (primitive ortho., a-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 14 : magnetic group, Shubnikov type IV
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Fedorov space group Pm m n (# 59)
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Magnetic Bravais lattice oP_c (primitive ortho., c-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 15 : magnetic group, Shubnikov type IV
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Fedorov space group Pm m n (# 59)
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Magnetic Bravais lattice oP_A (primitive ortho., A-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 16 : magnetic group, Shubnikov type IV
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Fedorov space group Pm m n (# 59)
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Magnetic Bravais lattice oP_C (primitive ortho., C-magnetic, #12)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 16 mffmem = 1 mkmem = 1
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mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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P This job should need less than 1.518 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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================================================================================
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DATASET 17 : magnetic group, Shubnikov type IV
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Fedorov space group Pm m n (# 59)
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Magnetic Bravais lattice oP_I (primitive ortho., centered magnetic, #13)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.518 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
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|
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DATASET 18 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c n (# 60)
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Magnetic Bravais lattice oP_a (primitive ortho., a-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
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|
P This job should need less than 1.518 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
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|
================================================================================
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|
DATASET 19 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c n (# 60)
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Magnetic Bravais lattice oP_b (primitive ortho., b-magnetic, #11)
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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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
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|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
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|
occopt = 7 xclevel = 1
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|
- mband = 16 mffmem = 1 mkmem = 1
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|
mpw = 15 nfft = 640 nkpt = 1
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================================================================================
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|
P This job should need less than 1.518 Mbytes of memory.
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|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
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|
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DATASET 20 : magnetic group, Shubnikov type IV
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Fedorov space group Pb c n (# 60)
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Magnetic Bravais lattice oP_c (primitive ortho., c-magnetic, #11)
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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
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
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|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
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|
DATASET 21 : magnetic group, Shubnikov type IV
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|
Fedorov space group Pb c n (# 60)
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Magnetic Bravais lattice oP_A (primitive ortho., A-magnetic, #12)
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|
================================================================================
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|
Values of the parameters that define the memory need for DATASET 21.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 22 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pb c n (# 60)
|
|
Magnetic Bravais lattice oP_B (primitive ortho., B-magnetic, #12)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 22.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 23 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pb c n (# 60)
|
|
Magnetic Bravais lattice oP_C (primitive ortho., C-magnetic, #12)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 23.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pb c n (# 60)
|
|
Magnetic Bravais lattice oP_I (primitive ortho., centered magnetic, #13)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 25 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pb c a (# 61)
|
|
Magnetic Bravais lattice oP_a (primitive ortho., a-magnetic, #11)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 25.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 26 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pb c a (# 61)
|
|
Magnetic Bravais lattice oP_C (primitive ortho., C-magnetic, #12)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 26.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 27 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pb c a (# 61)
|
|
Magnetic Bravais lattice oP_I (primitive ortho., centered magnetic, #13)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 27.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 28 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_a (primitive ortho., a-magnetic, #11)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 28.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 29 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_b (primitive ortho., b-magnetic, #11)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 29.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 30 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_c (primitive ortho., c-magnetic, #11)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 30.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 31 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_A (primitive ortho., A-magnetic, #12)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 31.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 32 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_B (primitive ortho., B-magnetic, #12)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 33 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_C (primitive ortho., C-magnetic, #12)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 34 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Pn m a (# 62)
|
|
Magnetic Bravais lattice oP_I (primitive ortho., centered magnetic, #13)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 15 nfft = 640 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.518 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.012 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 35 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm c m (# 63)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 36 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm c m (# 63)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 37 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm c m (# 63)
|
|
Magnetic Bravais lattice oC_A (1-face-centered ortho., 1-face-magnetic, #17)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 38 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm c a (# 64)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 39 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm c a (# 64)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 40 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm c a (# 64)
|
|
Magnetic Bravais lattice oC_A (1-face-centered ortho., 1-face-magnetic, #17)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 41 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm m m (# 65)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 42 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm m m (# 65)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 43 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm m m (# 65)
|
|
Magnetic Bravais lattice oC_A (1-face-centered ortho., 1-face-magnetic, #17)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 44 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cc c m (# 66)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 45 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cc c m (# 66)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 46 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cc c m (# 66)
|
|
Magnetic Bravais lattice oC_A (1-face-centered ortho., 1-face-magnetic, #17)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 47 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm m a (# 67)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 48 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm m a (# 67)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 49 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cm m a (# 67)
|
|
Magnetic Bravais lattice oC_A (1-face-centered ortho., 1-face-magnetic, #17)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 50 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cc c a (# 68)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 51 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cc c a (# 68)
|
|
Magnetic Bravais lattice oC_(a,b,c) (1-face-cent. ortho., 1-magn., #15 or 16)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 52 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Cc c a (# 68)
|
|
Magnetic Bravais lattice oC_A (1-face-centered ortho., 1-face-magnetic, #17)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 9 nfft = 360 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.395 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 53 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Fm m m (# 69)
|
|
Magnetic Bravais lattice oF_s (face-center ortho., simple ortho. magnetic, #19)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 53.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 6 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.326 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 54 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Fd d d (# 70)
|
|
Magnetic Bravais lattice oF_s (face-center ortho., simple ortho. magnetic, #19)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 6 nfft = 216 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.326 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.005 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 55 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Im m m (# 71)
|
|
Magnetic Bravais lattice oI_c (body-center ortho., simple ortho. magn., #21)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 55.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.456 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 56 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Ib a m (# 72)
|
|
Magnetic Bravais lattice oI_c (body-center ortho., simple ortho. magn., #21)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.456 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 57 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Ib a m (# 72)
|
|
Magnetic Bravais lattice oI_c (body-center ortho., simple ortho. magn., #21)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.456 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 58 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Ib c a (# 73)
|
|
Magnetic Bravais lattice oI_c (body-center ortho., simple ortho. magn., #21)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.456 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 59 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Im m a (# 74)
|
|
Magnetic Bravais lattice oI_c (body-center ortho., simple ortho. magn., #21)
|
|
================================================================================
|
|
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 = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.456 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 60 : magnetic group, Shubnikov type IV
|
|
Fedorov space group Im m a (# 74)
|
|
Magnetic Bravais lattice oI_c (body-center ortho., simple ortho. magn., #21)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 60.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
|
|
lnmax = 1 mgfft = 8 mpssoang = 1 mqgrid = 3001
|
|
natom = 16 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 16 n1xccc = 0 ntypat = 1
|
|
occopt = 7 xclevel = 1
|
|
- mband = 16 mffmem = 1 mkmem = 1
|
|
mpw = 8 nfft = 512 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.456 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell1 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell2 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell3 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell4 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell5 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell8 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell13 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell14 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell15 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell16 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell17 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell18 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell19 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell20 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell21 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell22 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell23 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell24 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell25 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell26 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell27 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell28 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell29 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell30 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell31 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell32 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell33 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell34 7.0000000000E+00 8.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell35 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell36 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell37 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell38 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell39 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell40 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell41 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell42 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell43 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell44 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell45 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell46 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell47 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell48 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell49 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell50 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell51 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell52 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell53 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell54 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell55 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell56 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell57 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell58 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell59 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell60 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
amu 1.00794000E+00
|
|
ecut 1.00000000E+00 Hartree
|
|
- fftalg 512
|
|
istwfk 2
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13 14 15 16 17 18 19 20
|
|
21 22 23 24 25 26 27 28 29 30
|
|
31 32 33 34 35 36 37 38 39 40
|
|
41 42 43 44 45 46 47 48 49 50
|
|
51 52 53 54 55 56 57 58 59 60
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 16
|
|
nband 16
|
|
ndtset 60
|
|
ngfft1 8 8 10
|
|
ngfft2 8 8 10
|
|
ngfft3 8 8 10
|
|
ngfft4 8 8 10
|
|
ngfft5 8 8 10
|
|
ngfft6 8 8 10
|
|
ngfft7 8 8 10
|
|
ngfft8 8 8 10
|
|
ngfft9 8 8 10
|
|
ngfft10 8 8 10
|
|
ngfft11 8 8 10
|
|
ngfft12 8 8 10
|
|
ngfft13 8 8 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 8 8 10
|
|
ngfft21 8 8 10
|
|
ngfft22 8 8 10
|
|
ngfft23 8 8 10
|
|
ngfft24 8 8 10
|
|
ngfft25 8 8 10
|
|
ngfft26 8 8 10
|
|
ngfft27 8 8 10
|
|
ngfft28 8 8 10
|
|
ngfft29 8 8 10
|
|
ngfft30 8 8 10
|
|
ngfft31 8 8 10
|
|
ngfft32 8 8 10
|
|
ngfft33 8 8 10
|
|
ngfft34 8 8 10
|
|
ngfft35 6 6 10
|
|
ngfft36 6 6 10
|
|
ngfft37 6 6 10
|
|
ngfft38 6 6 10
|
|
ngfft39 6 6 10
|
|
ngfft40 6 6 10
|
|
ngfft41 6 6 10
|
|
ngfft42 6 6 10
|
|
ngfft43 6 6 10
|
|
ngfft44 6 6 10
|
|
ngfft45 6 6 10
|
|
ngfft46 6 6 10
|
|
ngfft47 6 6 10
|
|
ngfft48 6 6 10
|
|
ngfft49 6 6 10
|
|
ngfft50 6 6 10
|
|
ngfft51 6 6 10
|
|
ngfft52 6 6 10
|
|
ngfft53 6 6 6
|
|
ngfft54 6 6 6
|
|
ngfft55 8 8 8
|
|
ngfft56 8 8 8
|
|
ngfft57 8 8 8
|
|
ngfft58 8 8 8
|
|
ngfft59 8 8 8
|
|
ngfft60 8 8 8
|
|
nkpt 1
|
|
nline 1
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 1
|
|
nsym 16
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
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 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim6 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 6.1232339957E-17 1.0000000000E+00
|
|
rprim7 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
|
|
rprim8 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
|
|
rprim9 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
|
|
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 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
|
|
rprim21 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
|
|
rprim22 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
|
|
rprim23 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
|
|
rprim24 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
|
|
rprim25 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
|
|
rprim26 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
|
|
rprim27 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
|
|
rprim28 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
|
|
rprim29 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
|
|
rprim30 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
|
|
rprim31 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
|
|
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
|
|
rprim34 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
|
|
rprim35 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
|
|
rprim36 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
|
|
rprim37 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
|
|
rprim38 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
|
|
rprim39 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
|
|
rprim40 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
|
|
rprim41 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
|
|
rprim42 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
|
|
rprim43 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
|
|
rprim44 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
|
|
rprim45 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
|
|
rprim46 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
|
|
rprim47 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
|
|
rprim48 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
|
|
rprim49 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
|
|
rprim50 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
|
|
rprim51 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
|
|
rprim52 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
|
|
rprim53 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
|
|
rprim54 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
|
|
rprim55 -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
|
|
rprim56 -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
|
|
rprim57 -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
|
|
rprim58 -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
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rprim59 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
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3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
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3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
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rprim60 -3.5000000000E+00 4.0000000000E+00 4.5000000000E+00
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3.5000000000E+00 -4.0000000000E+00 4.5000000000E+00
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3.5000000000E+00 4.0000000000E+00 -4.5000000000E+00
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spgroup1 57
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spgroup2 57
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spgroup3 57
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spgroup4 57
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spgroup5 57
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spgroup6 57
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spgroup8 58
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spgroup11 58
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spgroup12 58
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spgroup18 60
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spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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-0.0000000000E+00 -0.0000000000E+00 -1.0000000000E+00
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symafm 1 1 1 1 1 1 1 1 -1 -1
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-1 -1 -1 -1 -1 -1
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symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel6 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel8 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel9 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel10 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel14 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel15 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel16 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel17 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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-1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel18 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel19 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel20 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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symrel24 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel25 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel26 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel27 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel28 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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symrel29 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
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1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
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toldfe 1.00000000E-06 Hartree
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typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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xangst1 6.2972087822E-01 6.3501265031E-01 5.2388543650E-01
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3.0745195819E+00 3.5984050184E+00 2.9051828752E+00
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6.2972087822E-01 1.4816961841E+00 4.2387094408E+00
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6.2972087822E-01 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 5.2388543650E-01
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2.4818411083E+00 6.3501265031E-01 5.2388543650E-01
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1.2223993518E+00 3.5984050184E+00 2.9051828752E+00
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1.2223993518E+00 2.7517214847E+00 1.8574120022E+00
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2.4818411083E+00 1.4816961841E+00 4.2387094408E+00
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2.4818411083E+00 6.3501265031E-01 1.8574120022E+00
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1.2223993518E+00 2.7517214847E+00 5.2388543650E-01
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xangst2 6.2972087822E-01 6.3501265031E-01 5.2388543650E-01
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3.0745195819E+00 3.5984050184E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 4.2387094408E+00
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3.0745195819E+00 3.5984050184E+00 4.2387094408E+00
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6.2972087822E-01 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 5.2388543650E-01
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6.2972087822E-01 2.7517214847E+00 5.2388543650E-01
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3.0745195819E+00 1.4816961841E+00 2.9051828752E+00
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3.0745195819E+00 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 3.5984050184E+00 4.2387094408E+00
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3.0745195819E+00 1.4816961841E+00 4.2387094408E+00
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6.2972087822E-01 2.7517214847E+00 1.8574120022E+00
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6.2972087822E-01 3.5984050184E+00 2.9051828752E+00
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3.0745195819E+00 6.3501265031E-01 5.2388543650E-01
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xangst3 6.2972087822E-01 6.3501265031E-01 5.2388543650E-01
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3.0745195819E+00 3.5984050184E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 4.2387094408E+00
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3.0745195819E+00 3.5984050184E+00 4.2387094408E+00
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6.2972087822E-01 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 5.2388543650E-01
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6.2972087822E-01 6.3501265031E-01 2.9051828752E+00
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3.0745195819E+00 3.5984050184E+00 5.2388543650E-01
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3.0745195819E+00 2.7517214847E+00 4.2387094408E+00
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6.2972087822E-01 1.4816961841E+00 1.8574120022E+00
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3.0745195819E+00 3.5984050184E+00 1.8574120022E+00
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6.2972087822E-01 6.3501265031E-01 4.2387094408E+00
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6.2972087822E-01 1.4816961841E+00 5.2388543650E-01
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3.0745195819E+00 2.7517214847E+00 2.9051828752E+00
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xangst4 6.2972087822E-01 6.3501265031E-01 5.2388543650E-01
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3.0745195819E+00 3.5984050184E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 4.2387094408E+00
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3.0745195819E+00 3.5984050184E+00 4.2387094408E+00
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6.2972087822E-01 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 5.2388543650E-01
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6.2972087822E-01 2.7517214847E+00 2.9051828752E+00
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3.0745195819E+00 1.4816961841E+00 5.2388543650E-01
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3.0745195819E+00 6.3501265031E-01 4.2387094408E+00
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6.2972087822E-01 3.5984050184E+00 1.8574120022E+00
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3.0745195819E+00 1.4816961841E+00 1.8574120022E+00
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6.2972087822E-01 2.7517214847E+00 4.2387094408E+00
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6.2972087822E-01 3.5984050184E+00 5.2388543650E-01
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3.0745195819E+00 6.3501265031E-01 2.9051828752E+00
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xangst5 6.2972087822E-01 6.3501265031E-01 5.2388543650E-01
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3.0745195819E+00 3.5984050184E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 4.2387094408E+00
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3.0745195819E+00 3.5984050184E+00 4.2387094408E+00
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6.2972087822E-01 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 1.4816961841E+00 2.9051828752E+00
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3.0745195819E+00 2.7517214847E+00 5.2388543650E-01
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1.2223993518E+00 1.4816961841E+00 5.2388543650E-01
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1.2223993518E+00 2.7517214847E+00 -5.2388543650E-01
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6.2972087822E-01 1.4816961841E+00 1.8574120022E+00
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-6.2972087822E-01 1.4816961841E+00 1.8574120022E+00
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6.2972087822E-01 6.3501265031E-01 1.8574120022E+00
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6.2972087822E-01 -6.3501265031E-01 2.9051828752E+00
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1.2223993518E+00 6.3501265031E-01 5.2388543650E-01
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xcart1 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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4.6900000000E+00 1.2000000000E+00 9.9000000000E-01
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2.3100000000E+00 6.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 6.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 1.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+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 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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1.1900000000E+00 5.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 6.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 2.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart3 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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1.1900000000E+00 1.2000000000E+00 5.4900000000E+00
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 2.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 6.8000000000E+00 3.5100000000E+00
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1.1900000000E+00 1.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 2.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 5.2000000000E+00 5.4900000000E+00
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xcart4 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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1.1900000000E+00 5.2000000000E+00 5.4900000000E+00
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5.8100000000E+00 2.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 2.8000000000E+00 3.5100000000E+00
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1.1900000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 5.4900000000E+00
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xcart5 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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4.6900000000E+00 1.2000000000E+00 5.4900000000E+00
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2.3100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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2.3100000000E+00 6.8000000000E+00 3.5100000000E+00
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4.6900000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 5.4900000000E+00
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xcart6 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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4.6900000000E+00 5.2000000000E+00 9.9000000000E-01
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2.3100000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 1.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 6.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 2.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 6.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart7 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 9.9000000000E-01
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4.6900000000E+00 5.2000000000E+00 5.4900000000E+00
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2.3100000000E+00 2.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 6.8000000000E+00 3.5100000000E+00
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2.3100000000E+00 2.8000000000E+00 3.5100000000E+00
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4.6900000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 1.2000000000E+00 5.4900000000E+00
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xcart8 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 5.4900000000E+00
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4.6900000000E+00 1.2000000000E+00 9.9000000000E-01
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2.3100000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 3.5100000000E+00
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2.3100000000E+00 6.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 1.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 5.4900000000E+00
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xcart9 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 5.4900000000E+00
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1.1900000000E+00 1.2000000000E+00 5.4900000000E+00
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 6.8000000000E+00 3.5100000000E+00
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1.1900000000E+00 1.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 9.9000000000E-01
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xcart10 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 5.4900000000E+00
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1.1900000000E+00 5.2000000000E+00 5.4900000000E+00
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5.8100000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 6.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 2.8000000000E+00 3.5100000000E+00
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1.1900000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart11 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 5.4900000000E+00
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4.6900000000E+00 5.2000000000E+00 9.9000000000E-01
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2.3100000000E+00 2.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 6.8000000000E+00 3.5100000000E+00
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2.3100000000E+00 2.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 1.2000000000E+00 5.4900000000E+00
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xcart12 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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5.8100000000E+00 6.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 1.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 5.2000000000E+00 5.4900000000E+00
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4.6900000000E+00 5.2000000000E+00 5.4900000000E+00
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2.3100000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 1.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 2.8000000000E+00 3.5100000000E+00
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4.6900000000E+00 5.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart13 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 2.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 9.9000000000E-01
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4.6900000000E+00 1.2000000000E+00 9.9000000000E-01
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2.3100000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 2.8000000000E+00 8.0100000000E+00
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1.1900000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 1.2000000000E+00 9.9000000000E-01
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xcart14 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 2.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 9.9000000000E-01
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1.1900000000E+00 1.2000000000E+00 5.4900000000E+00
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5.8100000000E+00 6.8000000000E+00 5.4900000000E+00
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4.6900000000E+00 2.8000000000E+00 3.5100000000E+00
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2.3100000000E+00 2.8000000000E+00 3.5100000000E+00
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4.6900000000E+00 5.2000000000E+00 3.5100000000E+00
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5.8100000000E+00 1.2000000000E+00 5.4900000000E+00
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xcart15 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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2.3100000000E+00 5.2000000000E+00 8.0100000000E+00
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4.6900000000E+00 2.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 2.8000000000E+00 8.0100000000E+00
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4.6900000000E+00 5.2000000000E+00 8.0100000000E+00
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1.1900000000E+00 6.8000000000E+00 9.9000000000E-01
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5.8100000000E+00 1.2000000000E+00 9.9000000000E-01
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1.1900000000E+00 5.2000000000E+00 5.4900000000E+00
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5.8100000000E+00 2.8000000000E+00 5.4900000000E+00
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2.3100000000E+00 1.2000000000E+00 3.5100000000E+00
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4.6900000000E+00 6.8000000000E+00 3.5100000000E+00
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2.3100000000E+00 6.8000000000E+00 3.5100000000E+00
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4.6900000000E+00 1.2000000000E+00 3.5100000000E+00
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1.1900000000E+00 2.8000000000E+00 5.4900000000E+00
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5.8100000000E+00 5.2000000000E+00 5.4900000000E+00
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xcart16 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.8100000000E+00 6.8000000000E+00 9.9000000000E-01
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4.6900000000E+00 2.8000000000E+00 8.0100000000E+00
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2.3100000000E+00 2.8000000000E+00 8.0100000000E+00
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5.8100000000E+00 1.2000000000E+00 9.9000000000E-01
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4.6900000000E+00 5.2000000000E+00 9.9000000000E-01
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2.3100000000E+00 2.8000000000E+00 9.9000000000E-01
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xcart17 1.1900000000E+00 1.2000000000E+00 9.9000000000E-01
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5.9000000000E-01 6.3000000000E-01 7.1000000000E-01
|
|
6.3000000000E-01 5.9000000000E-01 7.0000000000E-02
|
|
7.1000000000E-01 7.0000000000E-02 5.9000000000E-01
|
|
7.0000000000E-02 7.1000000000E-01 6.3000000000E-01
|
|
6.6000000000E-01 6.2000000000E-01 5.4000000000E-01
|
|
6.2000000000E-01 6.6000000000E-01 1.8000000000E-01
|
|
5.4000000000E-01 1.8000000000E-01 6.6000000000E-01
|
|
1.8000000000E-01 5.4000000000E-01 6.2000000000E-01
|
|
xred55 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 7.2000000000E-01 9.8000000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 6.0000000000E-02 3.2000000000E-01
|
|
9.6000000000E-01 2.8000000000E-01 2.0000000000E-02
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
7.6000000000E-01 7.8000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 4.4000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 2.2000000000E-01 9.8000000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
2.4000000000E-01 2.2000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 5.6000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
xred56 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 2.2000000000E-01 9.8000000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 6.0000000000E-02 3.2000000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
7.6000000000E-01 7.8000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 4.4000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 7.2000000000E-01 9.8000000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
2.4000000000E-01 2.2000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 5.6000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 2.8000000000E-01 2.0000000000E-02
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
xred57 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 9.4000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 2.2000000000E-01 9.8000000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 6.0000000000E-02 3.2000000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
2.6000000000E-01 7.8000000000E-01 8.2000000000E-01
|
|
9.6000000000E-01 4.4000000000E-01 1.8000000000E-01
|
|
5.4000000000E-01 7.2000000000E-01 4.8000000000E-01
|
|
2.4000000000E-01 6.0000000000E-02 5.2000000000E-01
|
|
7.4000000000E-01 2.2000000000E-01 1.8000000000E-01
|
|
4.0000000000E-02 5.6000000000E-01 8.2000000000E-01
|
|
4.6000000000E-01 2.8000000000E-01 5.2000000000E-01
|
|
7.6000000000E-01 9.4000000000E-01 4.8000000000E-01
|
|
xred58 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 9.4000000000E-01 1.8000000000E-01
|
|
4.0000000000E-02 2.2000000000E-01 4.8000000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 6.0000000000E-02 8.2000000000E-01
|
|
9.6000000000E-01 7.8000000000E-01 5.2000000000E-01
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
7.6000000000E-01 7.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 4.4000000000E-01 1.8000000000E-01
|
|
5.4000000000E-01 7.2000000000E-01 4.8000000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
2.4000000000E-01 2.2000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 5.6000000000E-01 8.2000000000E-01
|
|
4.6000000000E-01 2.8000000000E-01 5.2000000000E-01
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
xred59 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 9.4000000000E-01 1.8000000000E-01
|
|
5.4000000000E-01 7.2000000000E-01 4.8000000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 6.0000000000E-02 8.2000000000E-01
|
|
4.6000000000E-01 2.8000000000E-01 5.2000000000E-01
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
7.6000000000E-01 7.8000000000E-01 3.2000000000E-01
|
|
9.6000000000E-01 4.4000000000E-01 1.8000000000E-01
|
|
4.0000000000E-02 2.2000000000E-01 4.8000000000E-01
|
|
2.4000000000E-01 5.6000000000E-01 2.0000000000E-02
|
|
2.4000000000E-01 2.2000000000E-01 6.8000000000E-01
|
|
4.0000000000E-02 5.6000000000E-01 8.2000000000E-01
|
|
9.6000000000E-01 7.8000000000E-01 5.2000000000E-01
|
|
7.6000000000E-01 4.4000000000E-01 9.8000000000E-01
|
|
xred60 2.6000000000E-01 2.8000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 9.4000000000E-01 1.8000000000E-01
|
|
5.4000000000E-01 7.2000000000E-01 4.8000000000E-01
|
|
7.4000000000E-01 6.0000000000E-02 2.0000000000E-02
|
|
7.4000000000E-01 7.2000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 6.0000000000E-02 8.2000000000E-01
|
|
4.6000000000E-01 2.8000000000E-01 5.2000000000E-01
|
|
2.6000000000E-01 9.4000000000E-01 9.8000000000E-01
|
|
2.6000000000E-01 7.8000000000E-01 8.2000000000E-01
|
|
4.6000000000E-01 4.4000000000E-01 6.8000000000E-01
|
|
5.4000000000E-01 2.2000000000E-01 9.8000000000E-01
|
|
7.4000000000E-01 5.6000000000E-01 5.2000000000E-01
|
|
7.4000000000E-01 2.2000000000E-01 1.8000000000E-01
|
|
5.4000000000E-01 5.6000000000E-01 3.2000000000E-01
|
|
4.6000000000E-01 7.8000000000E-01 2.0000000000E-02
|
|
2.6000000000E-01 4.4000000000E-01 4.8000000000E-01
|
|
znucl 1.00000
|
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|
================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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chkinp: Checking input parameters for consistency, jdtset= 6.
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chkinp: Checking input parameters for consistency, jdtset= 7.
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chkinp: Checking input parameters for consistency, jdtset= 8.
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chkinp: Checking input parameters for consistency, jdtset= 9.
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chkinp: Checking input parameters for consistency, jdtset= 10.
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chkinp: Checking input parameters for consistency, jdtset= 11.
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chkinp: Checking input parameters for consistency, jdtset= 12.
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chkinp: Checking input parameters for consistency, jdtset= 13.
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chkinp: Checking input parameters for consistency, jdtset= 14.
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chkinp: Checking input parameters for consistency, jdtset= 15.
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chkinp: Checking input parameters for consistency, jdtset= 16.
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chkinp: Checking input parameters for consistency, jdtset= 17.
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chkinp: Checking input parameters for consistency, jdtset= 18.
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chkinp: Checking input parameters for consistency, jdtset= 19.
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chkinp: Checking input parameters for consistency, jdtset= 20.
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chkinp: Checking input parameters for consistency, jdtset= 21.
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chkinp: Checking input parameters for consistency, jdtset= 22.
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chkinp: Checking input parameters for consistency, jdtset= 23.
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chkinp: Checking input parameters for consistency, jdtset= 24.
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chkinp: Checking input parameters for consistency, jdtset= 25.
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chkinp: Checking input parameters for consistency, jdtset= 26.
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chkinp: Checking input parameters for consistency, jdtset= 27.
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chkinp: Checking input parameters for consistency, jdtset= 28.
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chkinp: Checking input parameters for consistency, jdtset= 29.
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chkinp: Checking input parameters for consistency, jdtset= 30.
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chkinp: Checking input parameters for consistency, jdtset= 31.
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chkinp: Checking input parameters for consistency, jdtset= 32.
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chkinp: Checking input parameters for consistency, jdtset= 33.
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chkinp: Checking input parameters for consistency, jdtset= 34.
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chkinp: Checking input parameters for consistency, jdtset= 35.
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chkinp: Checking input parameters for consistency, jdtset= 36.
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chkinp: Checking input parameters for consistency, jdtset= 37.
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chkinp: Checking input parameters for consistency, jdtset= 38.
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chkinp: Checking input parameters for consistency, jdtset= 39.
|
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chkinp: Checking input parameters for consistency, jdtset= 40.
|
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chkinp: Checking input parameters for consistency, jdtset= 41.
|
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chkinp: Checking input parameters for consistency, jdtset= 42.
|
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chkinp: Checking input parameters for consistency, jdtset= 43.
|
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chkinp: Checking input parameters for consistency, jdtset= 44.
|
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chkinp: Checking input parameters for consistency, jdtset= 45.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 46.
|
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chkinp: Checking input parameters for consistency, jdtset= 47.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 48.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 49.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 50.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 51.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 52.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 53.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 54.
|
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|
chkinp: Checking input parameters for consistency, jdtset= 55.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 56.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 57.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 58.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 59.
|
|
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|
chkinp: Checking input parameters for consistency, jdtset= 60.
|
|
|
|
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= 7.3 wall= 7.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 62 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 7.3 wall= 7.3
|