mirror of https://github.com/abinit/abinit.git
5383 lines
274 KiB
Plaintext
5383 lines
274 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 13h53 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Test_suite/v2_t54/t54.abi
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- output file -> t54.abo
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- root for input files -> t54i
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- root for output files -> t54o
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DATASET 1 : space group P-1 (# 2); Bravais aP (primitive triclinic)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 2700 nkpt = 1
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================================================================================
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P This job should need less than 1.381 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.023 Mbytes.
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================================================================================
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DATASET 2 : space group P2/m (# 10); Bravais mP (primitive monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 63 nfft = 2700 nkpt = 1
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================================================================================
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P This job should need less than 1.381 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.023 Mbytes.
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================================================================================
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DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 2880 nkpt = 1
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================================================================================
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P This job should need less than 1.437 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
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================================================================================
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DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 2880 nkpt = 1
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================================================================================
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P This job should need less than 1.437 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.024 Mbytes.
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================================================================================
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DATASET 5 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 62 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.266 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
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================================================================================
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DATASET 6 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 62 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.266 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
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================================================================================
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DATASET 7 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.090 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 8 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 49 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.263 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
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================================================================================
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DATASET 9 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.091 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 10 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 41 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.091 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 11 : space group P-1 (# 2); Bravais aP (primitive triclinic)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 52 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.264 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
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================================================================================
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DATASET 12 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 64 nfft = 3600 nkpt = 1
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================================================================================
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P This job should need less than 1.649 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.029 Mbytes.
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================================================================================
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DATASET 13 : space group P-1 (# 2); Bravais aP (primitive triclinic)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 30 nfft = 3600 nkpt = 1
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================================================================================
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P This job should need less than 1.643 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.029 Mbytes.
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================================================================================
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DATASET 14 : space group P-1 (# 2); Bravais aP (primitive triclinic)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 30 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 30 nfft = 6750 nkpt = 1
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================================================================================
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P This job should need less than 2.607 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.053 Mbytes.
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================================================================================
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DATASET 15 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 52 nfft = 2304 nkpt = 1
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================================================================================
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P This job should need less than 1.262 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes.
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================================================================================
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DATASET 16 : space group P2/m (# 10); Bravais mP (primitive monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 22 nfft = 1500 nkpt = 1
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================================================================================
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P This job should need less than 1.025 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.013 Mbytes.
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================================================================================
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DATASET 17 : space group P2/m (# 10); Bravais mP (primitive monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 22 nfft = 960 nkpt = 1
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================================================================================
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P This job should need less than 0.876 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.009 Mbytes.
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================================================================================
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DATASET 18 : space group P2/m (# 10); Bravais mP (primitive monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 22 nfft = 2000 nkpt = 1
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================================================================================
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P This job should need less than 1.167 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.017 Mbytes.
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================================================================================
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DATASET 19 : space group P-1 (# 2); Bravais aP (primitive triclinic)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 9 nfft = 1000 nkpt = 1
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================================================================================
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P This job should need less than 0.883 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 20 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
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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 = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 7 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 0.747 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 21 : space group Im m m (# 71); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 8 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 8 nfft = 512 nkpt = 1
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================================================================================
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P This job should need less than 0.747 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.006 Mbytes.
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================================================================================
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DATASET 22 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 2 mffmem = 1 mkmem = 1
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mpw = 28 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.088 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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|
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 23 : space group Im m m (# 71); Bravais oI (body-center ortho.)
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================================================================================
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Values of the parameters that define the memory need for DATASET 23.
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intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 1000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 0.884 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.002 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 24 : magnetic group, Shubnikov type III
|
|
Fedorov space group Im m m (# 71); Bravais oI (body-center ortho.)
|
|
Magnetic point group mmm' (# 11)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 24.
|
|
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
|
|
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
|
|
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 2 mffmem = 1 mkmem = 1
|
|
mpw = 14 nfft = 1000 nkpt = 1
|
|
================================================================================
|
|
P This job should need less than 1.059 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.002 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 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell8 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell14 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell15 9.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell19 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell24 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
amu 2.43050000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
- fftalg 512
|
|
intxc 1
|
|
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
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 2
|
|
ndtset 24
|
|
ngfft1 12 15 15
|
|
ngfft2 12 15 15
|
|
ngfft3 12 15 16
|
|
ngfft4 12 15 16
|
|
ngfft5 12 12 16
|
|
ngfft6 12 12 16
|
|
ngfft7 12 12 12
|
|
ngfft8 12 12 16
|
|
ngfft9 12 12 12
|
|
ngfft10 12 12 12
|
|
ngfft11 12 12 16
|
|
ngfft12 15 15 16
|
|
ngfft13 15 15 16
|
|
ngfft14 15 15 30
|
|
ngfft15 16 12 12
|
|
ngfft16 10 10 15
|
|
ngfft17 8 8 15
|
|
ngfft18 10 10 20
|
|
ngfft19 10 10 10
|
|
ngfft20 8 8 8
|
|
ngfft21 8 8 8
|
|
ngfft22 12 12 12
|
|
ngfft23 10 10 10
|
|
ngfft24 10 10 10
|
|
nkpt 1
|
|
nspden1 1
|
|
nspden2 1
|
|
nspden3 1
|
|
nspden4 1
|
|
nspden5 1
|
|
nspden6 1
|
|
nspden7 1
|
|
nspden8 1
|
|
nspden9 1
|
|
nspden10 1
|
|
nspden11 1
|
|
nspden12 1
|
|
nspden13 1
|
|
nspden14 1
|
|
nspden15 1
|
|
nspden16 1
|
|
nspden17 1
|
|
nspden18 1
|
|
nspden19 1
|
|
nspden20 1
|
|
nspden21 1
|
|
nspden22 1
|
|
nspden23 1
|
|
nspden24 2
|
|
nstep 1
|
|
nsym1 2
|
|
nsym2 4
|
|
nsym3 8
|
|
nsym4 8
|
|
nsym5 8
|
|
nsym6 8
|
|
nsym7 4
|
|
nsym8 8
|
|
nsym9 16
|
|
nsym10 16
|
|
nsym11 2
|
|
nsym12 4
|
|
nsym13 2
|
|
nsym14 2
|
|
nsym15 4
|
|
nsym16 4
|
|
nsym17 4
|
|
nsym18 4
|
|
nsym19 2
|
|
nsym20 4
|
|
nsym21 8
|
|
nsym22 12
|
|
nsym23 8
|
|
nsym24 8
|
|
ntypat 1
|
|
occ 2.000000 2.000000
|
|
optforces 1
|
|
ptgroupma1 0
|
|
ptgroupma2 0
|
|
ptgroupma3 0
|
|
ptgroupma4 0
|
|
ptgroupma5 0
|
|
ptgroupma6 0
|
|
ptgroupma7 0
|
|
ptgroupma8 0
|
|
ptgroupma9 0
|
|
ptgroupma10 0
|
|
ptgroupma11 0
|
|
ptgroupma12 0
|
|
ptgroupma13 0
|
|
ptgroupma14 0
|
|
ptgroupma15 0
|
|
ptgroupma16 0
|
|
ptgroupma17 0
|
|
ptgroupma18 0
|
|
ptgroupma19 0
|
|
ptgroupma20 0
|
|
ptgroupma21 0
|
|
ptgroupma22 0
|
|
ptgroupma23 0
|
|
ptgroupma24 11
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
6.1232339957E-17 8.7488663526E-02 9.9616551524E-01
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
8.7155742748E-02 5.5895589888E-17 9.9619469809E-01
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 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
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 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 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 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
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
1.7364817767E-01 1.8950373248E-01 9.6640294172E-01
|
|
rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
|
|
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 9.8480775301E-01 0.0000000000E+00
|
|
1.7364817767E-01 -1.1911911944E-01 9.7757707920E-01
|
|
rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
-8.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 -3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 -4.0000000000E+00
|
|
rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 -4.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 4.0000000000E+00
|
|
rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim24 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup1 2
|
|
spgroup2 10
|
|
spgroup3 47
|
|
spgroup4 47
|
|
spgroup5 47
|
|
spgroup6 47
|
|
spgroup7 12
|
|
spgroup8 65
|
|
spgroup9 123
|
|
spgroup10 123
|
|
spgroup11 2
|
|
spgroup12 12
|
|
spgroup13 2
|
|
spgroup14 2
|
|
spgroup15 12
|
|
spgroup16 10
|
|
spgroup17 10
|
|
spgroup18 10
|
|
spgroup19 2
|
|
spgroup20 12
|
|
spgroup21 71
|
|
spgroup22 166
|
|
spgroup23 71
|
|
spgroup24 71
|
|
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat24 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
|
|
symafm1 1 1
|
|
symafm2 1 1 1 1
|
|
symafm3 1 1 1 1 1 1 1 1
|
|
symafm4 1 1 1 1 1 1 1 1
|
|
symafm5 1 1 1 1 1 1 1 1
|
|
symafm6 1 1 1 1 1 1 1 1
|
|
symafm7 1 1 1 1
|
|
symafm8 1 1 1 1 1 1 1 1
|
|
symafm9 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm10 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1
|
|
symafm11 1 1
|
|
symafm12 1 1 1 1
|
|
symafm13 1 1
|
|
symafm14 1 1
|
|
symafm15 1 1 1 1
|
|
symafm16 1 1 1 1
|
|
symafm17 1 1 1 1
|
|
symafm18 1 1 1 1
|
|
symafm19 1 1
|
|
symafm20 1 1 1 1
|
|
symafm21 1 1 1 1 1 1 1 1
|
|
symafm22 1 1 1 1 1 1 1 1 1 1
|
|
1 1
|
|
symafm23 1 1 1 1 1 1 1 1
|
|
symafm24 1 -1 -1 1 -1 1 1 -1
|
|
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
symrel4 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
symrel5 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
symrel6 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
symrel7 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
symrel8 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
|
|
symrel9 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
symrel10 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 1 0 0 0 -1 1 0 0 1 -1 0 0 0 1
|
|
symrel13 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel14 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel15 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
symrel16 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
symrel17 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
symrel18 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 -1 0 2 2 1 1 0 0 0 1 0 -2 -2 -1
|
|
symrel19 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
symrel20 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
|
|
1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 0 1
|
|
symrel22 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
symrel24 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
tnons1 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons2 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons3 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons4 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons5 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons6 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons7 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons8 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons9 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons10 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons11 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons12 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons13 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons14 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons15 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons16 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons17 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons18 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons19 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons20 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
tnons21 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons22 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons23 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
tnons24 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
|
|
toldff 1.00000000E-08
|
|
typat 1 1
|
|
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.8896941944E-01 -1.6203921610E-34 2.3175557921E-01
|
|
xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
|
|
xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
|
|
xangst15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 1.5875316258E-01 0.0000000000E+00
|
|
xangst17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
|
|
xangst18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
|
|
xangst19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-1.0583544172E-01 1.5875316258E-01 2.1167088344E-01
|
|
xangst20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.5875316258E-01 2.1167088344E-01
|
|
xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-2.1167088344E-01 2.1167088344E-01 2.1167088344E-01
|
|
xangst23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.1167088344E-01 2.1167088344E-01
|
|
xangst24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.1167088344E-01 2.1167088344E-01
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.4607306352E-01 -3.0620974122E-34 4.3795457447E-01
|
|
xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
|
|
xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
|
|
xcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 3.0000000000E-01 0.0000000000E+00
|
|
xcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
|
|
xcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
|
|
xcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-2.0000000000E-01 3.0000000000E-01 4.0000000000E-01
|
|
xcart20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.0000000000E-01 4.0000000000E-01
|
|
xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-4.0000000000E-01 4.0000000000E-01 4.0000000000E-01
|
|
xcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 4.0000000000E-01 4.0000000000E-01
|
|
xcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 4.0000000000E-01 4.0000000000E-01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 12.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 4.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 5.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 6.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 7.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 8.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 9.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 10.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 13.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 14.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 15.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 16.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 17.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 18.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 19.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 20.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 23.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 24.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0124984 -0.0010977
|
|
R(2)= -0.6972459 7.9695576 0.0000000 G(2)= 0.0000000 0.1254775 -0.0110201
|
|
R(3)= 0.0000000 0.7873980 8.9654896 G(3)= 0.0000000 0.0000000 0.1115388
|
|
Unit cell volume ucvol= 5.0015690E+02 bohr^3
|
|
Angles (23,13,12)= 8.50000000E+01 9.00000000E+01 9.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00055
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_gonze-10.2/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
|
|
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
|
|
- 12.00000 2.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= -1.54393848
|
|
--- l ekb(1:nproj) -->
|
|
0 1.755924
|
|
1 0.853613
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
-1.23515078E+01 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.1500213151814 2.150E+00 5.609E-04 2.429E+00 8.058E+00 8.058E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.05412498E-02 sigma(3 2)= -3.95475354E-05
|
|
sigma(2 2)= 3.40521357E-04 sigma(3 1)= -9.09549983E-06
|
|
sigma(3 3)= -5.81997028E-04 sigma(2 1)= -2.17567669E-06
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.058E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ -0.6972459, 7.9695576, 0.0000000, ]
|
|
- [ 0.0000000, 0.7873980, 8.9654896, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 85.000, 90.000, 95.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0015690E+02
|
|
convergence: {deltae: 2.150E+00, res2: 2.429E+00, residm: 5.609E-04, diffor: 8.058E+00, }
|
|
etotal : 2.15002132E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.24302227E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.05412498E-02, -2.17567669E-06, -9.09549983E-06, ]
|
|
- [ -2.17567669E-06, 3.40521357E-04, -3.95475354E-05, ]
|
|
- [ -9.09549983E-06, -3.95475354E-05, -5.81997028E-04, ]
|
|
pressure_GPa: 1.0575E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05807857E+00, -9.26448596E-04, -6.13834645E-04, ]
|
|
- [ 8.05807857E+00, 9.26448596E-04, 6.13834645E-04, ]
|
|
force_length_stats: {min: 8.05807865E+00, max: 8.05807865E+00, mean: 8.05807865E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.69157148
|
|
2 2.00000 0.67960529
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 33.314E-05; max= 56.088E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2727E+01; max dE/dt= 5.6407E+01; dE/dt below (all hartree)
|
|
1 56.406550020126 -5.611079200663 0.006232811895
|
|
2 -56.406550020126 5.611079200663 -0.006232811895
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05807857430377 -0.00092644859617 -0.00061383464510
|
|
2 8.05807857430377 0.00092644859617 0.00061383464510
|
|
frms,max,avg= 4.6523339E+00 8.0580786E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.36302565575954 -0.04763989825638 -0.03156464390987
|
|
2 414.36302565575954 0.04763989825638 0.03156464390987
|
|
frms,max,avg= 2.3923261E+02 4.1436303E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.01243 Average Vxc (hartree)= -0.22616
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.21554 0.01243
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.86301625103121E-01
|
|
hartree : 2.57124009191211E-01
|
|
xc : -1.45577067221593E+00
|
|
Ewald energy : 2.91197201355739E+00
|
|
psp_core : -2.46952661518072E-02
|
|
local_psp : -1.22000289322716E+00
|
|
non_local_psp : 7.95092498924609E-01
|
|
total_energy : 2.15002131518143E+00
|
|
total_energy_eV : 5.85050553145839E+01
|
|
band_energy : -4.06228590434243E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.05412498E-02 sigma(3 2)= -3.95475354E-05
|
|
sigma(2 2)= 3.40521357E-04 sigma(3 1)= -9.09549983E-06
|
|
sigma(3 3)= -5.81997028E-04 sigma(2 1)= -2.17567669E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0575E+02 GPa]
|
|
- sigma(1 1)= -3.10134223E+02 sigma(3 2)= -1.16352847E+00
|
|
- sigma(2 2)= 1.00184825E+01 sigma(3 1)= -2.67598799E-01
|
|
- sigma(3 3)= -1.71229408E+01 sigma(2 1)= -6.40106074E-02
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 -0.0124984
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 0.7844017 0.0000000 8.9657523 G(3)= 0.0000000 0.0000000 0.1115355
|
|
Unit cell volume ucvol= 5.0208213E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 8.50000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.00270
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 125.000 125.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.1520136103873 2.152E+00 5.894E-05 2.604E+00 8.058E+00 8.058E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04894766E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.57722652E-04 sigma(3 1)= -1.70530084E-05
|
|
sigma(3 3)= -6.13832917E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.058E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 0.7844017, 0.0000000, 8.9657523, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 85.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0208213E+02
|
|
convergence: {deltae: 2.152E+00, res2: 2.604E+00, residm: 5.894E-05, diffor: 8.058E+00, }
|
|
etotal : 2.15201361E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.16472548E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.04894766E-02, 0.00000000E+00, -1.70530084E-05, ]
|
|
- [ 0.00000000E+00, 3.57722652E-04, 0.00000000E+00, ]
|
|
- [ -1.70530084E-05, 0.00000000E+00, -6.13832917E-04, ]
|
|
pressure_GPa: 1.0538E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05825695E+00, 4.93425929E-16, 2.41078523E-03, ]
|
|
- [ 8.05825695E+00, -4.93425929E-16, -2.41078523E-03, ]
|
|
force_length_stats: {min: 8.05825731E+00, max: 8.05825731E+00, mean: 8.05825731E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.66251969
|
|
2 2.00000 0.68575717
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 46.983E-06; max= 58.942E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2770E+01; max dE/dt= 5.6408E+01; dE/dt below (all hartree)
|
|
1 56.407798664540 0.000000000000 6.299295825976
|
|
2 -56.407798664540 0.000000000000 -6.299295825976
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05825695207716 0.00000000000000 0.00241078523359
|
|
2 8.05825695207716 -0.00000000000000 -0.00241078523359
|
|
frms,max,avg= 4.6524370E+00 8.0582570E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.37219820889493 0.00000000000003 0.12396755062477
|
|
2 414.37219820889493 -0.00000000000003 -0.12396755062477
|
|
frms,max,avg= 2.3923791E+02 4.1437220E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.01165 Average Vxc (hartree)= -0.22567
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.21533 0.01165
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.85029027027350E-01
|
|
hartree : 2.59485942244480E-01
|
|
xc : -1.45500955585865E+00
|
|
Ewald energy : 2.91666195965568E+00
|
|
psp_core : -2.46005725301173E-02
|
|
local_psp : -1.22945651053830E+00
|
|
non_local_psp : 7.99903320386874E-01
|
|
total_energy : 2.15201361038732E+00
|
|
total_energy_eV : 5.85592684241939E+01
|
|
band_energy : -4.07357060199816E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04894766E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.57722652E-04 sigma(3 1)= -1.70530084E-05
|
|
sigma(3 3)= -6.13832917E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0538E+02 GPa]
|
|
- sigma(1 1)= -3.08611006E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.05245620E+01 sigma(3 1)= -5.01716744E-01
|
|
- sigma(3 3)= -1.80595849E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 5.0400000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.1503354562961 2.150E+00 2.021E-04 2.809E+00 8.058E+00 8.058E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04530096E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.57689059E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.04840285E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.058E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0400000E+02
|
|
convergence: {deltae: 2.150E+00, res2: 2.809E+00, residm: 2.021E-04, diffor: 8.058E+00, }
|
|
etotal : 2.15033546E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.00854687E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.04530096E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.57689059E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -6.04840285E-04, ]
|
|
pressure_GPa: 1.0494E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05808628E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 8.05808628E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 8.05808628E+00, max: 8.05808628E+00, mean: 8.05808628E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.66932537
|
|
2 2.00000 0.67316762
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.194E-05; max= 20.208E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2566E+01; max dE/dt= 5.6407E+01; dE/dt below (all hartree)
|
|
1 56.406603934604 0.000000000000 0.000000000000
|
|
2 -56.406603934604 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05808627637199 -0.00000000000000 -0.00000000000000
|
|
2 8.05808627637199 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6523383E+00 8.0580863E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.36342171199846 -0.00000000000000 -0.00000000000000
|
|
2 414.36342171199846 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.3923283E+02 4.1436342E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.01009 Average Vxc (hartree)= -0.22524
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.21672 0.01009
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.85139212532194E-01
|
|
hartree : 2.61868397866899E-01
|
|
xc : -1.45500341787479E+00
|
|
Ewald energy : 2.92194410159526E+00
|
|
psp_core : -2.45069599245243E-02
|
|
local_psp : -1.23364421689048E+00
|
|
non_local_psp : 7.94538338991486E-01
|
|
total_energy : 2.15033545629606E+00
|
|
total_energy_eV : 5.85136035290402E+01
|
|
band_energy : -4.13269831692826E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04530096E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.57689059E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.04840285E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0494E+02 GPa]
|
|
- sigma(1 1)= -3.07538108E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.05235737E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.77950126E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 5.0400000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.1503354562961 2.150E+00 2.021E-04 2.809E+00 8.058E+00 8.058E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04530096E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.57689059E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.04840285E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.058E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 4, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 8.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0400000E+02
|
|
convergence: {deltae: 2.150E+00, res2: 2.809E+00, residm: 2.021E-04, diffor: 8.058E+00, }
|
|
etotal : 2.15033546E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.00854687E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.04530096E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.57689059E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -6.04840285E-04, ]
|
|
pressure_GPa: 1.0494E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05808628E+00, 4.93415478E-16, 4.93415478E-16, ]
|
|
- [ 8.05808628E+00, -4.93415478E-16, -4.93415478E-16, ]
|
|
force_length_stats: {min: 8.05808628E+00, max: 8.05808628E+00, mean: 8.05808628E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.66932537
|
|
2 2.00000 0.67316762
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.194E-05; max= 20.208E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2566E+01; max dE/dt= 5.6407E+01; dE/dt below (all hartree)
|
|
1 56.406603934604 0.000000000000 0.000000000000
|
|
2 -56.406603934604 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05808627637199 0.00000000000000 0.00000000000000
|
|
2 8.05808627637199 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6523383E+00 8.0580863E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.36342171199857 0.00000000000003 0.00000000000003
|
|
2 414.36342171199857 -0.00000000000003 -0.00000000000003
|
|
frms,max,avg= 2.3923283E+02 4.1436342E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 8.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 4.233417668720 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS4_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.01009 Average Vxc (hartree)= -0.22524
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.21672 0.01009
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 4, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.85139212532194E-01
|
|
hartree : 2.61868397866899E-01
|
|
xc : -1.45500341787479E+00
|
|
Ewald energy : 2.92194410159526E+00
|
|
psp_core : -2.45069599245243E-02
|
|
local_psp : -1.23364421689048E+00
|
|
non_local_psp : 7.94538338991486E-01
|
|
total_energy : 2.15033545629606E+00
|
|
total_energy_eV : 5.85136035290402E+01
|
|
band_energy : -4.13269831692826E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04530096E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.57689059E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -6.04840285E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0494E+02 GPa]
|
|
- sigma(1 1)= -3.07538108E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.05235737E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.77950126E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 4.4100000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.0921794618750 2.092E+00 8.329E-05 1.060E+00 8.059E+00 8.059E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.20178749E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.95449997E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -7.38113538E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.059E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 5, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.4100000E+02
|
|
convergence: {deltae: 2.092E+00, res2: 1.060E+00, residm: 8.329E-05, diffor: 8.059E+00, }
|
|
etotal : 2.09217946E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.90811858E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.20178749E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.95449997E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -7.38113538E-04, ]
|
|
pressure_GPa: 1.1632E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05907750E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 8.05907750E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 8.05907750E+00, max: 8.05907750E+00, mean: 8.05907750E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.65491004
|
|
2 2.00000 0.64602396
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 79.247E-06; max= 83.289E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2570E+01; max dE/dt= 5.6414E+01; dE/dt below (all hartree)
|
|
1 56.413542465128 0.000000000000 0.000000000000
|
|
2 -56.413542465128 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05907749501824 -0.00000000000000 -0.00000000000000
|
|
2 8.05907749501824 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6529106E+00 8.0590775E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.41439221986298 -0.00000000000000 -0.00000000000000
|
|
2 414.41439221986298 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.3926226E+02 4.1441439E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS5_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.02908 Average Vxc (hartree)= -0.24008
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.20966 0.02908
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 5, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47149428024061E-01
|
|
hartree : 2.09006434941015E-01
|
|
xc : -1.45687251287003E+00
|
|
Ewald energy : 2.81139727662115E+00
|
|
psp_core : -2.80079541994563E-02
|
|
local_psp : -1.03114043422213E+00
|
|
non_local_psp : 7.40647223580420E-01
|
|
total_energy : 2.09217946187502E+00
|
|
total_energy_eV : 5.69310984410895E+01
|
|
band_energy : -3.61160825437043E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.20178749E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.95449997E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -7.38113538E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1632E+02 GPa]
|
|
- sigma(1 1)= -3.53578028E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.63450440E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.17160464E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 62, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 4.4100000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 123.000 123.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 6, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.0921794618750 2.092E+00 8.329E-05 1.060E+00 8.059E+00 8.059E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.20178749E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.95449997E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -7.38113538E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.059E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.4100000E+02
|
|
convergence: {deltae: 2.092E+00, res2: 1.060E+00, residm: 8.329E-05, diffor: 8.059E+00, }
|
|
etotal : 2.09217946E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.90811858E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.20178749E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 8.95449997E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -7.38113538E-04, ]
|
|
pressure_GPa: 1.1632E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05907750E+00, 4.93476173E-16, 4.93476173E-16, ]
|
|
- [ 8.05907750E+00, -4.93476173E-16, -4.93476173E-16, ]
|
|
force_length_stats: {min: 8.05907750E+00, max: 8.05907750E+00, mean: 8.05907750E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.65491004
|
|
2 2.00000 0.64602396
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 79.247E-06; max= 83.289E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2570E+01; max dE/dt= 5.6414E+01; dE/dt below (all hartree)
|
|
1 56.413542465128 0.000000000000 0.000000000000
|
|
2 -56.413542465128 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05907749501824 0.00000000000000 0.00000000000000
|
|
2 8.05907749501824 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6529106E+00 8.0590775E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.41439221986298 0.00000000000003 0.00000000000003
|
|
2 414.41439221986298 -0.00000000000003 -0.00000000000003
|
|
frms,max,avg= 2.3926226E+02 4.1441439E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS6_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.02908 Average Vxc (hartree)= -0.24008
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.20966 0.02908
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 6, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.47149428024060E-01
|
|
hartree : 2.09006434941015E-01
|
|
xc : -1.45687251287003E+00
|
|
Ewald energy : 2.81139727662115E+00
|
|
psp_core : -2.80079541994563E-02
|
|
local_psp : -1.03114043422213E+00
|
|
non_local_psp : 7.40647223580421E-01
|
|
total_energy : 2.09217946187502E+00
|
|
total_energy_eV : 5.69310984410895E+01
|
|
band_energy : -3.61160825437043E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.20178749E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 8.95449997E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -7.38113538E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.1632E+02 GPa]
|
|
- sigma(1 1)= -3.53578028E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.63450440E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.17160464E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 5.4607306 0.0000000 4.3795457 G(1)= 0.1220838 0.0000000 0.0761114
|
|
R(2)= -2.7303653 4.7291315 4.3795457 G(2)= -0.0610419 0.1057277 0.0761114
|
|
R(3)= -2.7303653 -4.7291315 4.3795457 G(3)= -0.0610419 -0.1057277 0.0761114
|
|
Unit cell volume ucvol= 3.3929891E+02 bohr^3
|
|
Angles (23,13,12)= 8.50000000E+01 8.50000000E+01 8.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.21159
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.668333 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.2429503481721 2.243E+00 7.765E-04 1.392E+00 6.277E+00 6.277E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.98371710E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.00375076E-04 sigma(3 1)= -7.60467674E-03
|
|
sigma(3 3)= -6.66561557E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 6.277E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 7, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4607306, 0.0000000, 4.3795457, ]
|
|
- [ -2.7303653, 4.7291315, 4.3795457, ]
|
|
- [ -2.7303653, -4.7291315, 4.3795457, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 85.000, 85.000, 85.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.3929891E+02
|
|
convergence: {deltae: 2.243E+00, res2: 1.392E+00, residm: 7.765E-04, diffor: 6.277E+00, }
|
|
etotal : 2.24295035E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.87053117E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -9.98371710E-03, 0.00000000E+00, -7.60467674E-03, ]
|
|
- [ 0.00000000E+00, -4.00375076E-04, 0.00000000E+00, ]
|
|
- [ -7.60467674E-03, 0.00000000E+00, -6.66561557E-03, ]
|
|
pressure_GPa: 1.6721E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 8.4131E-19, 8.4131E-19, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -6.27727199E+00, -5.62784454E-17, -5.05224785E+00, ]
|
|
- [ 6.27727199E+00, 5.62784454E-17, 5.05224785E+00, ]
|
|
force_length_stats: {min: 8.05787516E+00, max: 8.05787516E+00, mean: 8.05787516E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.73673362
|
|
2 2.00000 0.74308726
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 39.187E-05; max= 77.647E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2819E+01; max dE/dt= 5.6405E+01; dE/dt below (all hartree)
|
|
1 56.405042054975 4.987304841960 4.987304841960
|
|
2 -56.405042054975 -4.987304841960 -4.987304841960
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.28896941943986 -0.00000000000000 0.23175557920627
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -6.27727199257274 -0.00000000000000 -5.05224785161858
|
|
2 6.27727199257274 0.00000000000000 5.05224785161858
|
|
frms,max,avg= 4.6522164E+00 6.2772720E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -322.79027707685725 -0.00000000000000 -259.79700828871142
|
|
2 322.79027707685725 0.00000000000000 259.79700828871142
|
|
frms,max,avg= 2.3922657E+02 3.2279028E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t54o_DS7_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18705 Average Vxc (hartree)= -0.26993
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.15797 0.18705
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 7, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.08939592858304E+00
|
|
hartree : 1.46450766533564E-01
|
|
xc : -1.51263094236869E+00
|
|
Ewald energy : 2.46834910350547E+00
|
|
psp_core : -3.64030284401909E-02
|
|
local_psp : -7.97578956606449E-01
|
|
non_local_psp : 8.85367476965398E-01
|
|
total_energy : 2.24295034817214E+00
|
|
total_energy_eV : 6.10337829030327E+01
|
|
band_energy : 5.81591071472002E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -9.98371710E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -4.00375076E-04 sigma(3 1)= -7.60467674E-03
|
|
sigma(3 3)= -6.66561557E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.6721E+02 GPa]
|
|
- sigma(1 1)= -2.93731049E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.17794394E+01 sigma(3 1)= -2.23737276E+02
|
|
- sigma(3 3)= -1.96109148E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 49, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0824786 0.0000000
|
|
R(2)= -3.5000000 6.0621778 0.0000000 G(2)= 0.0000000 0.1649572 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 3.8191720E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 97.000 97.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 8, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.0297707341476 2.030E+00 1.467E-05 4.558E-01 8.061E+00 8.061E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.35254754E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35438466E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.11541317E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.061E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ -3.5000000, 6.0621778, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8191720E+02
|
|
convergence: {deltae: 2.030E+00, res2: 4.558E-01, residm: 1.467E-05, diffor: 8.061E+00, }
|
|
etotal : 2.02977073E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.98507520E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.35254754E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.35438466E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -9.11541317E-04, ]
|
|
pressure_GPa: 1.2830E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.06109515E+00, 2.25217747E-15, 4.93599719E-16, ]
|
|
- [ 8.06109515E+00, -2.25217747E-15, -4.93599719E-16, ]
|
|
force_length_stats: {min: 8.06109515E+00, max: 8.06109515E+00, mean: 8.06109515E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.61199258
|
|
2 2.00000 0.60029128
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 13.248E-06; max= 14.670E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.6424E+01; max dE/dt= 5.6428E+01; dE/dt below (all hartree)
|
|
1 56.427666048590 -28.213833024295 0.000000000000
|
|
2 -56.427666048590 28.213833024295 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.06109514979853 0.00000000000000 0.00000000000000
|
|
2 8.06109514979853 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6540755E+00 8.0610951E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.51814419147519 0.00000000000012 0.00000000000003
|
|
2 414.51814419147519 -0.00000000000012 -0.00000000000003
|
|
frms,max,avg= 2.3932216E+02 4.1451814E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS8_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04985 Average Vxc (hartree)= -0.25562
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.20056 0.04985
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 8, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 7.87417634920754E-01
|
|
hartree : 1.81737485560166E-01
|
|
xc : -1.46400535091601E+00
|
|
Ewald energy : 2.69269015959492E+00
|
|
psp_core : -3.23407997930136E-02
|
|
local_psp : -8.30693215840922E-01
|
|
non_local_psp : 6.94964820621672E-01
|
|
total_energy : 2.02977073414756E+00
|
|
total_energy_eV : 5.52328705946834E+01
|
|
band_energy : -3.01416330678278E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.35254754E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.35438466E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -9.11541317E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.2830E+02 GPa]
|
|
- sigma(1 1)= -3.97933157E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.98473657E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -2.68184669E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
|
|
Unit cell volume ucvol= 3.4300000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.2394997106219 2.239E+00 3.393E-04 1.424E+00 8.063E+00 8.063E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.55965773E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.23969985E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.23969985E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.063E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 9, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.4300000E+02
|
|
convergence: {deltae: 2.239E+00, res2: 1.424E+00, residm: 3.393E-04, diffor: 8.063E+00, }
|
|
etotal : 2.23949971E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.83581991E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.55965773E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -5.23969985E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.23969985E-04, ]
|
|
pressure_GPa: 1.6323E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.06292348E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ 8.06292348E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 8.06292348E+00, max: 8.06292348E+00, mean: 8.06292348E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.73706447
|
|
2 2.00000 0.75015525
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.319E-05; max= 33.930E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2586E+01; max dE/dt= 5.6440E+01; dE/dt below (all hartree)
|
|
1 56.440464381654 0.000000000000 0.000000000000
|
|
2 -56.440464381654 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.06292348309339 -0.00000000000000 -0.00000000000000
|
|
2 8.06292348309339 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6551310E+00 8.0629235E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.61216086170020 -0.00000000000000 -0.00000000000000
|
|
2 414.61216086170020 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 2.3937644E+02 4.1461216E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t54o_DS9_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18358 Average Vxc (hartree)= -0.27016
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16021 0.18358
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 9, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.09472700545367E+00
|
|
hartree : 1.34425319027958E-01
|
|
xc : -1.49707914151046E+00
|
|
Ewald energy : 2.48380595471828E+00
|
|
psp_core : -3.60102268278724E-02
|
|
local_psp : -7.88850574364865E-01
|
|
non_local_psp : 8.48481374125146E-01
|
|
total_energy : 2.23949971062186E+00
|
|
total_energy_eV : 6.09398862800904E+01
|
|
band_energy : 4.67493651798908E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.55965773E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.23969985E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.23969985E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.6323E+02 GPa]
|
|
- sigma(1 1)= -4.58867068E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.54157266E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.54157266E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 41, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
|
|
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
|
|
R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
|
|
Unit cell volume ucvol= 3.4300000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.19866
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 81.000 81.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 10, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.2394997106219 2.239E+00 3.393E-04 1.424E+00 8.063E+00 8.063E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.55965773E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.23969985E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.23969985E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.063E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 7.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 7.0000000, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.4300000E+02
|
|
convergence: {deltae: 2.239E+00, res2: 1.424E+00, residm: 3.393E-04, diffor: 8.063E+00, }
|
|
etotal : 2.23949971E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.83581991E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.55965773E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -5.23969985E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -5.23969985E-04, ]
|
|
pressure_GPa: 1.6323E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.06292348E+00, 4.93711672E-16, 4.93711672E-16, ]
|
|
- [ 8.06292348E+00, -4.93711672E-16, -4.93711672E-16, ]
|
|
force_length_stats: {min: 8.06292348E+00, max: 8.06292348E+00, mean: 8.06292348E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.73706447
|
|
2 2.00000 0.75015525
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 17.319E-05; max= 33.930E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.2586E+01; max dE/dt= 5.6440E+01; dE/dt below (all hartree)
|
|
1 56.440464381654 0.000000000000 0.000000000000
|
|
2 -56.440464381654 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.06292348309339 0.00000000000000 0.00000000000000
|
|
2 8.06292348309339 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 4.6551310E+00 8.0629235E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.61216086170020 0.00000000000003 0.00000000000003
|
|
2 414.61216086170020 -0.00000000000003 -0.00000000000003
|
|
frms,max,avg= 2.3937644E+02 4.1461216E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t54o_DS10_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18358 Average Vxc (hartree)= -0.27016
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.16021 0.18358
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 10, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.09472700545368E+00
|
|
hartree : 1.34425319027958E-01
|
|
xc : -1.49707914151046E+00
|
|
Ewald energy : 2.48380595471828E+00
|
|
psp_core : -3.60102268278724E-02
|
|
local_psp : -7.88850574364867E-01
|
|
non_local_psp : 8.48481374125147E-01
|
|
total_energy : 2.23949971062186E+00
|
|
total_energy_eV : 6.09398862800903E+01
|
|
band_energy : 4.67493651798907E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.55965773E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -5.23969985E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -5.23969985E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.6323E+02 GPa]
|
|
- sigma(1 1)= -4.58867068E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -1.54157266E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.54157266E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0124984 -0.0281201
|
|
R(2)= -0.6100902 6.9733629 0.0000000 G(2)= 0.0000000 0.1434028 -0.0281201
|
|
R(3)= 1.5628336 1.7055336 8.6976265 G(3)= 0.0000000 0.0000000 0.1149739
|
|
Unit cell volume ucvol= 4.2456194E+02 bohr^3
|
|
Angles (23,13,12)= 8.00000000E+01 8.00000000E+01 9.50000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.20663
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.651906 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 103.000 103.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.1043795831333 2.104E+00 3.115E-05 9.606E-01 8.062E+00 8.062E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.24819394E-02 sigma(3 2)= -2.85063034E-05
|
|
sigma(2 2)= 9.12066835E-04 sigma(3 1)= -2.22401797E-05
|
|
sigma(3 3)= -7.76194777E-04 sigma(2 1)= -2.87478329E-05
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.062E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 11, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ -0.6100902, 6.9733629, 0.0000000, ]
|
|
- [ 1.5628336, 1.7055336, 8.6976265, ]
|
|
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
|
|
lattice_angles: [ 80.000, 80.000, 95.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.2456194E+02
|
|
convergence: {deltae: 2.104E+00, res2: 9.606E-01, residm: 3.115E-05, diffor: 8.062E+00, }
|
|
etotal : 2.10437958E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.50438432E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.24819394E-02, -2.87478329E-05, -2.22401797E-05, ]
|
|
- [ -2.87478329E-05, 9.12066835E-04, -2.85063034E-05, ]
|
|
- [ -2.22401797E-05, -2.85063034E-05, -7.76194777E-04, ]
|
|
pressure_GPa: 1.2108E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.06155835E+00, 7.13842432E-04, -5.58203840E-04, ]
|
|
- [ 8.06155835E+00, -7.13842432E-04, 5.58203840E-04, ]
|
|
force_length_stats: {min: 8.06155840E+00, max: 8.06155840E+00, mean: 8.06155840E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.67626892
|
|
2 2.00000 0.67676168
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.817E-06; max= 31.153E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.3504E+01; max dE/dt= 5.6431E+01; dE/dt below (all hartree)
|
|
1 56.430908466492 -4.923255623645 12.602511819626
|
|
2 -56.430908466492 4.923255623645 -12.602511819626
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.06155835235593 0.00071384243212 -0.00055820383952
|
|
2 8.06155835235593 -0.00071384243212 0.00055820383952
|
|
frms,max,avg= 4.6543429E+00 8.0615584E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.54196302265291 0.03670725065392 -0.02870399310982
|
|
2 414.54196302265291 -0.03670725065392 0.02870399310982
|
|
frms,max,avg= 2.3933592E+02 4.1454196E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 4.762594877310 angstroms
|
|
prteigrs : about to open file t54o_DS11_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.04504 Average Vxc (hartree)= -0.24516
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19819 0.04504
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 11, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.51545015720641E-01
|
|
hartree : 1.85125022354586E-01
|
|
xc : -1.45938538006641E+00
|
|
Ewald energy : 2.75311714317994E+00
|
|
psp_core : -2.90923576705364E-02
|
|
local_psp : -9.58384258738034E-01
|
|
non_local_psp : 7.61454398353123E-01
|
|
total_energy : 2.10437958313330E+00
|
|
total_energy_eV : 5.72630806237871E+01
|
|
band_energy : -3.06287936242099E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.24819394E-02 sigma(3 2)= -2.85063034E-05
|
|
sigma(2 2)= 9.12066835E-04 sigma(3 1)= -2.22401797E-05
|
|
sigma(3 3)= -7.76194777E-04 sigma(2 1)= -2.87478329E-05
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.2108E+02 GPa]
|
|
- sigma(1 1)= -3.67231273E+02 sigma(3 2)= -8.38684261E-01
|
|
- sigma(2 2)= 2.68339282E+01 sigma(3 1)= -6.54328568E-01
|
|
- sigma(3 3)= -2.28364349E+01 sigma(2 1)= -8.45790304E-01
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 64, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 -0.0625000 -0.0158730
|
|
R(2)= 3.5000000 8.0000000 0.0000000 G(2)= 0.0000000 0.1250000 0.0000000
|
|
R(3)= 1.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 5.0400000E+02 bohr^3
|
|
Angles (23,13,12)= 8.74630860E+01 8.36598083E+01 6.63706223E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.06030
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 12, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.1517414758643 2.152E+00 6.697E-05 3.534E+00 8.057E+00 8.057E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04047251E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.04685151E-04 sigma(3 1)= -1.13511348E-05
|
|
sigma(3 3)= -5.97970569E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.057E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 7.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 3.5000000, 8.0000000, 0.0000000, ]
|
|
- [ 1.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 7.00000, 8.73212, 9.05539, ]
|
|
lattice_angles: [ 87.463, 83.660, 66.371, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 5.0400000E+02
|
|
convergence: {deltae: 2.152E+00, res2: 3.534E+00, residm: 6.697E-05, diffor: 8.057E+00, }
|
|
etotal : 2.15174148E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.12520382E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.04047251E-02, 0.00000000E+00, -1.13511348E-05, ]
|
|
- [ 0.00000000E+00, 3.04685151E-04, 0.00000000E+00, ]
|
|
- [ -1.13511348E-05, 0.00000000E+00, -5.97970569E-04, ]
|
|
pressure_GPa: 1.0492E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -8.05737204E+00, 6.66133815E-16, -1.06220210E-03, ]
|
|
- [ 8.05737204E+00, -6.66133815E-16, 1.06220210E-03, ]
|
|
force_length_stats: {min: 8.05737211E+00, max: 8.05737211E+00, mean: 8.05737211E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.65672645
|
|
2 2.00000 0.69896569
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 53.392E-06; max= 66.968E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.6704E+01; max dE/dt= 5.6402E+01; dE/dt below (all hartree)
|
|
1 56.401604270019 28.200802135009 8.066931857453
|
|
2 -56.401604270019 -28.200802135009 -8.066931857453
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.37042404601300 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -8.05737203857412 0.00000000000000 -0.00106220209765
|
|
2 8.05737203857412 -0.00000000000000 0.00106220209765
|
|
frms,max,avg= 4.6519260E+00 8.0573720E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -414.32669413082220 0.00000000000003 -0.05462062338818
|
|
2 414.32669413082220 -0.00000000000003 0.05462062338818
|
|
frms,max,avg= 2.3921163E+02 4.1432669E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS12_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.01125 Average Vxc (hartree)= -0.22541
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.21503 0.01125
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 12, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.84182251695969E-01
|
|
hartree : 2.59504217883857E-01
|
|
xc : -1.45377948858307E+00
|
|
Ewald energy : 2.91552692676816E+00
|
|
psp_core : -2.45069599245243E-02
|
|
local_psp : -1.22737223615847E+00
|
|
non_local_psp : 7.98186764182368E-01
|
|
total_energy : 2.15174147586428E+00
|
|
total_energy_eV : 5.85518632672259E+01
|
|
band_energy : -4.07550603684377E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.04047251E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.04685151E-04 sigma(3 1)= -1.13511348E-05
|
|
sigma(3 3)= -5.97970569E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.0492E+02 GPa]
|
|
- sigma(1 1)= -3.06117529E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 8.96414512E+00 sigma(3 1)= -3.33961861E-01
|
|
- sigma(3 3)= -1.75928986E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 3.5000000 4.0000000 0.0000000 G(1)= 0.2857143 0.0000000 -0.0317460
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= -0.1428571 0.1250000 0.0158730
|
|
R(3)= 1.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 2.5200000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 8.58297889E+01 4.11859252E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 16
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.27454
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.880162 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 59.000 59.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 3.6534903501877 3.653E+00 2.812E-04 1.020E+01 1.057E+01 1.057E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.07478016E-02 sigma(3 2)= 5.29908112E-06
|
|
sigma(2 2)= -1.49184234E-02 sigma(3 1)= -1.18858829E-05
|
|
sigma(3 3)= -1.93082268E-03 sigma(2 1)= -1.48891157E-02
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.057E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 13, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.5000000, 4.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 1.0000000, 0.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 5.31507, 8.00000, 9.05539, ]
|
|
lattice_angles: [ 90.000, 85.830, 41.186, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5200000E+02
|
|
convergence: {deltae: 3.653E+00, res2: 1.020E+01, residm: 2.812E-04, diffor: 1.057E+01, }
|
|
etotal : 3.65349035E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.65745586E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.07478016E-02, -1.48891157E-02, -1.18858829E-05, ]
|
|
- [ -1.48891157E-02, -1.49184234E-02, 5.29908112E-06, ]
|
|
- [ -1.18858829E-05, 5.29908112E-06, -1.93082268E-03, ]
|
|
pressure_GPa: 2.7064E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 7.9302E-19, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -9.24853856E+00, -1.05698918E+01, 2.65466439E-04, ]
|
|
- [ 9.24853856E+00, 1.05698918E+01, -2.65466439E-04, ]
|
|
force_length_stats: {min: 1.40448595E+01, max: 1.40448595E+01, mean: 1.40448595E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.71884326
|
|
2 2.00000 0.69445708
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 26.163E-05; max= 28.123E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 6.5341E+01; max dE/dt= 8.4559E+01; dE/dt below (all hartree)
|
|
1 74.649452136271 84.559134319250 9.246149366807
|
|
2 -74.649452136271 -84.559134319250 -9.246149366807
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.18521202300650 0.21167088343600 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -9.24853856475601 -10.56989178990630 0.00026546643883
|
|
2 9.24853856475601 10.56989178990630 -0.00026546643883
|
|
frms,max,avg= 8.1088034E+00 1.0569892E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -475.57893451260964 -543.52564355553807 0.01365083199291
|
|
2 475.57893451260964 543.52564355553807 -0.01365083199291
|
|
frms,max,avg= 4.1697140E+02 5.4352564E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS13_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.07657 Average Vxc (hartree)= -0.28820
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.22877 0.07657
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 13, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.58902243664967E-01
|
|
hartree : 3.43116690396310E-01
|
|
xc : -1.60935389591313E+00
|
|
Ewald energy : 4.33576681471510E+00
|
|
psp_core : -4.90139198490485E-02
|
|
local_psp : -9.65933235576941E-01
|
|
non_local_psp : 7.40005652750430E-01
|
|
total_energy : 3.65349035018770E+00
|
|
total_energy_eV : 9.94165283477632E+01
|
|
band_energy : -3.04395477230168E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.07478016E-02 sigma(3 2)= 5.29908112E-06
|
|
sigma(2 2)= -1.49184234E-02 sigma(3 1)= -1.18858829E-05
|
|
sigma(3 3)= -1.93082268E-03 sigma(2 1)= -1.48891157E-02
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.7064E+02 GPa]
|
|
- sigma(1 1)= -3.16211186E+02 sigma(3 2)= 1.55904323E-01
|
|
- sigma(2 2)= -4.38915097E+02 sigma(3 1)= -3.49694690E-01
|
|
- sigma(3 3)= -5.68067550E+01 sigma(2 1)= -4.38052835E+02
|
|
|
|
================================================================================
|
|
== DATASET 14 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 14, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 30, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 3.5000000 4.0000000 0.0000000 G(1)= 0.2857143 0.0000000 -0.0317460
|
|
R(2)= 0.0000000 8.0000000 0.0000000 G(2)= -0.1428571 0.1250000 -0.2063492
|
|
R(3)= 1.0000000 16.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
|
|
Unit cell volume ucvol= 2.5200000E+02 bohr^3
|
|
Angles (23,13,12)= 2.95081934E+01 4.63085641E+01 4.11859252E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 30
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10528
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 59.000 59.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 14, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 3.6558768864797 3.656E+00 4.975E-04 2.104E+01 1.057E+01 1.057E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.07144405E-02 sigma(3 2)= 2.77823359E-06
|
|
sigma(2 2)= -1.48894602E-02 sigma(3 1)= -1.22029904E-05
|
|
sigma(3 3)= -2.08515206E-03 sigma(2 1)= -1.48780423E-02
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.057E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 14, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 3.5000000, 4.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 8.0000000, 0.0000000, ]
|
|
- [ 1.0000000, 16.0000000, 9.0000000, ]
|
|
lattice_lengths: [ 5.31507, 8.00000, 18.38478, ]
|
|
lattice_angles: [ 29.508, 46.309, 41.186, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5200000E+02
|
|
convergence: {deltae: 3.656E+00, res2: 2.104E+01, residm: 4.975E-04, diffor: 1.057E+01, }
|
|
etotal : 3.65587689E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.65646730E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.07144405E-02, -1.48780423E-02, -1.22029904E-05, ]
|
|
- [ -1.48780423E-02, -1.48894602E-02, 2.77823359E-06, ]
|
|
- [ -1.22029904E-05, 2.77823359E-06, -2.08515206E-03, ]
|
|
pressure_GPa: 2.7155E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 7.9302E-19, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -9.24803268E+00, -1.05693621E+01, 1.82869660E-04, ]
|
|
- [ 9.24803268E+00, 1.05693621E+01, -1.82869660E-04, ]
|
|
force_length_stats: {min: 1.40441278E+01, max: 1.40441278E+01, mean: 1.40441278E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.70876544
|
|
2 2.00000 0.70517860
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 35.895E-05; max= 49.746E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 1.2184E+02; max dE/dt= 1.7836E+02; dE/dt below (all hartree)
|
|
1 74.645562980995 84.554897168014 178.356181193941
|
|
2 -74.645562980995 -84.554897168014 -178.356181193941
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.18521202300650 0.21167088343600 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -9.24803268485369 -10.56936214600170 0.00018286966004
|
|
2 9.24803268485369 10.56936214600170 -0.00018286966004
|
|
frms,max,avg= 8.1083809E+00 1.0569362E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -475.55292112430521 -543.49840817320614 0.00940353521428
|
|
2 475.55292112430521 543.49840817320614 -0.00940353521428
|
|
frms,max,avg= 4.1694968E+02 5.4349841E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS14_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.07656 Average Vxc (hartree)= -0.28753
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.22875 0.07656
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 14, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.66666458226610E-01
|
|
hartree : 3.51879306013152E-01
|
|
xc : -1.61161074718322E+00
|
|
Ewald energy : 4.33576681471510E+00
|
|
psp_core : -4.90139198490485E-02
|
|
local_psp : -9.84280880848546E-01
|
|
non_local_psp : 7.46469855405613E-01
|
|
total_energy : 3.65587688647966E+00
|
|
total_energy_eV : 9.94814693028997E+01
|
|
band_energy : -3.04361504237218E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.07144405E-02 sigma(3 2)= 2.77823359E-06
|
|
sigma(2 2)= -1.48894602E-02 sigma(3 1)= -1.22029904E-05
|
|
sigma(3 3)= -2.08515206E-03 sigma(2 1)= -1.48780423E-02
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.7155E+02 GPa]
|
|
- sigma(1 1)= -3.15229670E+02 sigma(3 2)= 8.17384405E-02
|
|
- sigma(2 2)= -4.38062969E+02 sigma(3 1)= -3.59024312E-01
|
|
- sigma(3 3)= -6.13472812E+01 sigma(2 1)= -4.37727044E+02
|
|
|
|
================================================================================
|
|
== DATASET 15 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 15, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 52, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 9.0000000 0.0000000 0.0000000 G(1)= 0.1111111 -0.0195919 -0.0221241
|
|
R(2)= 1.2155372 6.8936543 0.0000000 G(2)= 0.0000000 0.1450609 0.0176759
|
|
R(3)= 1.2155372 -0.8338338 6.8430396 G(3)= 0.0000000 0.0000000 0.1461339
|
|
Unit cell volume ucvol= 4.2456194E+02 bohr^3
|
|
Angles (23,13,12)= 9.50000000E+01 8.00000000E+01 8.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.20663
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.651906 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 103.000 103.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 15, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 0.87822056321423 8.782E-01 4.530E-04 6.123E-01 4.769E+00 4.769E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.09710884E-02 sigma(3 2)= -6.72140617E-05
|
|
sigma(2 2)= 9.42244925E-04 sigma(3 1)= 2.76829521E-04
|
|
sigma(3 3)= 9.25864672E-04 sigma(2 1)= 2.45145038E-04
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 4.769E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 15, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 9.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 1.2155372, 6.8936543, 0.0000000, ]
|
|
- [ 1.2155372, -0.8338338, 6.8430396, ]
|
|
lattice_lengths: [ 9.00000, 7.00000, 7.00000, ]
|
|
lattice_angles: [ 95.000, 80.000, 80.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.2456194E+02
|
|
convergence: {deltae: 8.782E-01, res2: 6.123E-01, residm: 4.530E-04, diffor: 4.769E+00, }
|
|
etotal : 8.78220563E-01
|
|
entropy : 0.00000000E+00
|
|
fermie : 6.38327011E-02
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.09710884E-02, 2.45145038E-04, 2.76829521E-04, ]
|
|
- [ 2.45145038E-04, 9.42244925E-04, -6.72140617E-05, ]
|
|
- [ 2.76829521E-04, -6.72140617E-05, 9.25864672E-04, ]
|
|
pressure_GPa: 8.9273E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.76886987E+00, -1.71735407E-02, -1.93931850E-02, ]
|
|
- [ 4.76886987E+00, 1.71735407E-02, 1.93931850E-02, ]
|
|
force_length_stats: {min: 4.76894022E+00, max: 4.76894022E+00, mean: 4.76894022E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.63194418
|
|
2 2.00000 0.60770738
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.150E-05; max= 45.296E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 2.5246E+01; max dE/dt= 4.2920E+01; dE/dt below (all hartree)
|
|
1 42.919828805712 5.915127386386 5.915127386386
|
|
2 -42.919828805712 -5.915127386386 -5.915127386386
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.47625948773100 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -4.76886986730130 -0.01717354074016 -0.01939318496880
|
|
2 4.76886986730130 0.01717354074016 0.01939318496880
|
|
frms,max,avg= 2.7533489E+00 4.7688699E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -245.22512767186342 -0.88309889717467 -0.99723758296399
|
|
2 245.22512767186342 0.88309889717467 0.99723758296399
|
|
frms,max,avg= 1.4158288E+02 2.4522513E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 9.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 4.762594877310 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t54o_DS15_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.06383 Average Vxc (hartree)= -0.24724
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.19447 0.06383
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 15, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.12449379154126E-01
|
|
hartree : 1.62423597295718E-01
|
|
xc : -1.44058991075101E+00
|
|
Ewald energy : 1.47671652797340E+00
|
|
psp_core : -2.90923576705364E-02
|
|
local_psp : -8.71267451046780E-01
|
|
non_local_psp : 7.67580778259306E-01
|
|
total_energy : 8.78220563214227E-01
|
|
total_energy_eV : 2.38975968593677E+01
|
|
band_energy : -2.61275936845308E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.09710884E-02 sigma(3 2)= -6.72140617E-05
|
|
sigma(2 2)= 9.42244925E-04 sigma(3 1)= 2.76829521E-04
|
|
sigma(3 3)= 9.25864672E-04 sigma(2 1)= 2.45145038E-04
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 8.9273E+01 GPa]
|
|
- sigma(1 1)= -3.22780512E+02 sigma(3 2)= -1.97750564E+00
|
|
- sigma(2 2)= 2.77217981E+01 sigma(3 1)= 8.14460434E+00
|
|
- sigma(3 3)= 2.72398745E+01 sigma(2 1)= 7.21241480E+00
|
|
|
|
================================================================================
|
|
== DATASET 16 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 16, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.0000000 3.0000000 0.0000000 G(1)= 0.2500000 0.0000000 0.0000000
|
|
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= -0.1250000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
|
|
Unit cell volume ucvol= 1.9200000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 5.31301024E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.16150
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 16, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 4.1165743107544 4.117E+00 1.388E-06 7.771E+00 1.269E+01 1.269E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.46207259E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.21624963E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.98067308E-03 sigma(2 1)= -2.01174934E-02
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.269E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 16, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, 3.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 6.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 8.0000000, ]
|
|
lattice_lengths: [ 5.00000, 6.00000, 8.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 53.130, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9200000E+02
|
|
convergence: {deltae: 4.117E+00, res2: 7.771E+00, residm: 1.388E-06, diffor: 1.269E+01, }
|
|
etotal : 4.11657431E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.74247984E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.46207259E-02, -2.01174934E-02, 0.00000000E+00, ]
|
|
- [ -2.01174934E-02, -1.21624963E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.98067308E-03, ]
|
|
pressure_GPa: 3.9977E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.26930452E+01, -9.52673661E+00, -0.00000000E+00, ]
|
|
- [ 1.26930452E+01, 9.52673661E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.58704791E+01, max: 1.58704791E+01, mean: 1.58704791E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.80520861
|
|
2 2.00000 0.80520861
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.069E-07; max= 13.883E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 5.6463E+01; max dE/dt= 7.9352E+01; dE/dt below (all hartree)
|
|
1 79.352390820642 57.160419676040 0.000000000000
|
|
2 -79.352390820642 -57.160419676040 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.21167088343600 0.15875316257700 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -12.69304524565541 -9.52673661267332 -0.00000000000000
|
|
2 12.69304524565541 9.52673661267332 -0.00000000000000
|
|
frms,max,avg= 9.1628254E+00 1.2693045E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -652.70257472385856 -489.88445211256737 -0.00000000000000
|
|
2 652.70257472385856 489.88445211256737 -0.00000000000000
|
|
frms,max,avg= 4.7117139E+02 6.5270257E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS16_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17425 Average Vxc (hartree)= -0.32104
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.17950 0.17425
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 16, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.92557873736792E-01
|
|
hartree : 2.95387044872757E-01
|
|
xc : -1.69766725147089E+00
|
|
Ewald energy : 4.42682594564616E+00
|
|
psp_core : -6.43307698018762E-02
|
|
local_psp : -6.66145476324506E-01
|
|
non_local_psp : 8.29946944095975E-01
|
|
total_energy : 4.11657431075441E+00
|
|
total_energy_eV : 1.12017683758153E+02
|
|
band_energy : -1.05082019704382E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.46207259E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.21624963E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.98067308E-03 sigma(2 1)= -2.01174934E-02
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.9977E+02 GPa]
|
|
- sigma(1 1)= -7.24366641E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.57832936E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.17115426E+02 sigma(2 1)= -5.91876990E+02
|
|
|
|
================================================================================
|
|
== DATASET 17 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 17, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.0000000 -3.0000000 0.0000000 G(1)= 0.1250000 -0.1666667 0.0000000
|
|
R(2)= 4.0000000 3.0000000 0.0000000 G(2)= 0.1250000 0.1666667 0.0000000
|
|
R(3)= 0.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
|
|
Unit cell volume ucvol= 1.9200000E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 7.37397953E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 15
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05308
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 17, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 4.1165550350547 4.117E+00 1.424E-06 4.972E+00 1.269E+01 1.269E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.46214858E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.21633948E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.98001340E-03 sigma(2 1)= 2.01174199E-02
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.269E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 17, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, -3.0000000, 0.0000000, ]
|
|
- [ 4.0000000, 3.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 8.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 8.00000, ]
|
|
lattice_angles: [ 90.000, 90.000, 73.740, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9200000E+02
|
|
convergence: {deltae: 4.117E+00, res2: 4.972E+00, residm: 1.424E-06, diffor: 1.269E+01, }
|
|
etotal : 4.11655504E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.74247944E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.46214858E-02, 2.01174199E-02, 0.00000000E+00, ]
|
|
- [ 2.01174199E-02, -1.21633948E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.98001340E-03, ]
|
|
pressure_GPa: 3.9978E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.26930220E+01, 9.52670686E+00, -0.00000000E+00, ]
|
|
- [ 1.26930220E+01, -9.52670686E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 1.58704427E+01, max: 1.58704427E+01, mean: 1.58704427E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.78076491
|
|
2 2.00000 0.83327502
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.594E-07; max= 14.242E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.7572E+01; max dE/dt= 7.9352E+01; dE/dt below (all hartree)
|
|
1 79.352208517756 22.191967371418 0.000000000000
|
|
2 -79.352208517756 -22.191967371418 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.21167088343600 -0.15875316257700 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -12.69302198614678 9.52670685772302 -0.00000000000000
|
|
2 12.69302198614678 -9.52670685772302 -0.00000000000000
|
|
frms,max,avg= 9.1628044E+00 1.2693022E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -652.70137867193614 489.88292205163282 -0.00000000000000
|
|
2 652.70137867193614 -489.88292205163282 -0.00000000000000
|
|
frms,max,avg= 4.7117030E+02 6.5270138E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS17_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17425 Average Vxc (hartree)= -0.32104
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.17950 0.17425
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 17, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.92424929061595E-01
|
|
hartree : 2.95342096608396E-01
|
|
xc : -1.69766170886985E+00
|
|
Ewald energy : 4.42682594564617E+00
|
|
psp_core : -6.43307698018762E-02
|
|
local_psp : -6.66176947374839E-01
|
|
non_local_psp : 8.30131489785086E-01
|
|
total_energy : 4.11655503505467E+00
|
|
total_energy_eV : 1.12017159239689E+02
|
|
band_energy : -1.05082826944981E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.46214858E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.21633948E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.98001340E-03 sigma(2 1)= 2.01174199E-02
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.9978E+02 GPa]
|
|
- sigma(1 1)= -7.24389000E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.57859371E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.17096017E+02 sigma(2 1)= 5.91874827E+02
|
|
|
|
================================================================================
|
|
== DATASET 18 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 18, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.0000000 -3.0000000 0.0000000 G(1)= 0.1250000 -0.1666667 0.1250000
|
|
R(2)= 4.0000000 3.0000000 0.0000000 G(2)= 0.1250000 0.1666667 0.1250000
|
|
R(3)= -8.0000000 0.0000000 8.0000000 G(3)= 0.0000000 0.0000000 0.1250000
|
|
Unit cell volume ucvol= 1.9200000E+02 bohr^3
|
|
Angles (23,13,12)= 1.24449902E+02 1.24449902E+02 7.37397953E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 20
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.30720
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.992392 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 43.000 43.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 18, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 4.1165713346579 4.117E+00 2.867E-06 1.036E+01 1.269E+01 1.269E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.46212931E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.21633778E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.98132798E-03 sigma(2 1)= 2.01170998E-02
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.269E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 18, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, -3.0000000, 0.0000000, ]
|
|
- [ 4.0000000, 3.0000000, 0.0000000, ]
|
|
- [ -8.0000000, 0.0000000, 8.0000000, ]
|
|
lattice_lengths: [ 5.00000, 5.00000, 11.31371, ]
|
|
lattice_angles: [124.450, 124.450, 73.740, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.9200000E+02
|
|
convergence: {deltae: 4.117E+00, res2: 1.036E+01, residm: 2.867E-06, diffor: 1.269E+01, }
|
|
etotal : 4.11657133E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.74247913E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -2.46212931E-02, 2.01170998E-02, 0.00000000E+00, ]
|
|
- [ 2.01170998E-02, -1.21633778E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -3.98132798E-03, ]
|
|
pressure_GPa: 3.9979E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -1.26930399E+01, 9.52672224E+00, 1.77635684E-15, ]
|
|
- [ 1.26930399E+01, -9.52672224E+00, -1.77635684E-15, ]
|
|
force_length_stats: {min: 1.58704663E+01, max: 1.58704663E+01, mean: 1.58704663E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.77206536
|
|
2 2.00000 0.77206536
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 16.523E-07; max= 28.669E-07
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 7.5500E+01; max dE/dt= 1.0154E+02; dE/dt below (all hartree)
|
|
1 79.352326457357 22.191993012155 -101.544319469512
|
|
2 -79.352326457357 -22.191993012155 101.544319469512
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.21167088343600 -0.15875316257700 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -12.69303993368900 9.52672224086697 0.00000000000000
|
|
2 12.69303993368900 -9.52672224086697 -0.00000000000000
|
|
frms,max,avg= 9.1628180E+00 1.2693040E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -652.70230157158653 489.88371308463286 0.00000000000009
|
|
2 652.70230157158653 -489.88371308463286 -0.00000000000009
|
|
frms,max,avg= 4.7117100E+02 6.5270230E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS18_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17425 Average Vxc (hartree)= -0.32103
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.17950 0.17425
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 18, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.92534342034802E-01
|
|
hartree : 2.95404370755912E-01
|
|
xc : -1.69768903327372E+00
|
|
Ewald energy : 4.42682594564612E+00
|
|
psp_core : -6.43307698018762E-02
|
|
local_psp : -6.66256230846569E-01
|
|
non_local_psp : 8.30082710143211E-01
|
|
total_energy : 4.11657133465788E+00
|
|
total_energy_eV : 1.12017602774448E+02
|
|
band_energy : -1.05082608360828E-02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -2.46212931E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.21633778E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -3.98132798E-03 sigma(2 1)= 2.01170998E-02
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 3.9979E+02 GPa]
|
|
- sigma(1 1)= -7.24383332E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -3.57858868E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -1.17134693E+02 sigma(2 1)= 5.91865411E+02
|
|
|
|
================================================================================
|
|
== DATASET 19 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 19, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.0000000 3.0000000 4.0000000 G(1)= 0.0000000 0.1666667 0.1250000
|
|
R(2)= 2.0000000 -3.0000000 4.0000000 G(2)= 0.2500000 0.0000000 0.1250000
|
|
R(3)= 2.0000000 3.0000000 -4.0000000 G(3)= 0.2500000 0.1666667 0.0000000
|
|
Unit cell volume ucvol= 9.6000000E+01 bohr^3
|
|
Angles (23,13,12)= 1.36397181E+02 1.12290970E+02 8.40622275E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.39943
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 4.317952 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 17.000 17.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 19, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 3.9468296768560 3.947E+00 8.094E-04 3.280E+00 1.014E+01 1.014E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.25877862E-02 sigma(3 2)= -2.99915366E-02
|
|
sigma(2 2)= -2.98254321E-02 sigma(3 1)= 2.11699292E-02
|
|
sigma(3 3)= -3.56839914E-02 sigma(2 1)= 1.58486890E-02
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.014E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 19, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.0000000, 3.0000000, 4.0000000, ]
|
|
- [ 2.0000000, -3.0000000, 4.0000000, ]
|
|
- [ 2.0000000, 3.0000000, -4.0000000, ]
|
|
lattice_lengths: [ 5.38516, 5.38516, 5.38516, ]
|
|
lattice_angles: [136.397, 112.291, 84.062, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 9.6000000E+01
|
|
convergence: {deltae: 3.947E+00, res2: 3.280E+00, residm: 8.094E-04, diffor: 1.014E+01, }
|
|
etotal : 3.94682968E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.27179096E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.25877862E-02, 1.58486890E-02, 2.11699292E-02, ]
|
|
- [ 1.58486890E-02, -2.98254321E-02, -2.99915366E-02, ]
|
|
- [ 2.11699292E-02, -2.99915366E-02, -3.56839914E-02, ]
|
|
pressure_GPa: 7.6590E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 5.02616209E+00, -7.58357199E+00, -1.01365203E+01, ]
|
|
- [ -5.02616209E+00, 7.58357199E+00, 1.01365203E+01, ]
|
|
force_length_stats: {min: 1.36206429E+01, max: 1.36206429E+01, mean: 1.36206429E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.87473261
|
|
2 2.00000 0.87473261
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 40.943E-05; max= 80.941E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.5518E+01; max dE/dt= 7.3349E+01; dE/dt below (all hartree)
|
|
1 73.349121286619 7.743040980638 -27.847689345946
|
|
2 -73.349121286619 -7.743040980638 27.847689345946
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.10583544171800 0.15875316257700 0.21167088343600
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 5.02616209132706 -7.58357199011218 -10.13652028340705
|
|
2 -5.02616209132706 7.58357199011218 10.13652028340705
|
|
frms,max,avg= 7.8638818E+00 1.0136520E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 258.45562467458376 -389.96291809833332 -521.24078656262384
|
|
2 -258.45562467458376 389.96291809833332 521.24078656262384
|
|
frms,max,avg= 4.0437703E+02 5.2124079E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS19_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.72718 Average Vxc (hartree)= -0.42836
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.11122 0.72718
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 19, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.91349869334109E+00
|
|
hartree : 1.23609493567805E-01
|
|
xc : -1.93657679262773E+00
|
|
Ewald energy : 2.52741040992594E+00
|
|
psp_core : -1.28661539603752E-01
|
|
local_psp : 9.80444710012749E-01
|
|
non_local_psp : 4.67104702239940E-01
|
|
total_energy : 3.94682967685604E+00
|
|
total_energy_eV : 1.07398697366969E+02
|
|
band_energy : 1.67679749011978E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.25877862E-02 sigma(3 2)= -2.99915366E-02
|
|
sigma(2 2)= -2.98254321E-02 sigma(3 1)= 2.11699292E-02
|
|
sigma(3 3)= -3.56839914E-02 sigma(2 1)= 1.58486890E-02
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 7.6590E+02 GPa]
|
|
- sigma(1 1)= -3.70345394E+02 sigma(3 2)= -8.82381323E+02
|
|
- sigma(2 2)= -8.77494360E+02 sigma(3 1)= 6.22840716E+02
|
|
- sigma(3 3)= -1.04985910E+03 sigma(2 1)= 4.66284451E+02
|
|
|
|
================================================================================
|
|
== DATASET 20 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 20, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 7, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 3.0000000 4.0000000 G(1)= -0.2500000 0.1666667 0.1250000
|
|
R(2)= 2.0000000 0.0000000 4.0000000 G(2)= 0.2500000 -0.1666667 0.1250000
|
|
R(3)= 2.0000000 3.0000000 0.0000000 G(3)= 0.2500000 0.1666667 -0.1250000
|
|
Unit cell volume ucvol= 4.8000000E+01 bohr^3
|
|
Angles (23,13,12)= 7.56366973E+01 6.00509181E+01 4.43123846E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.10528
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 13.000 13.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 20, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 4.7562888436552 4.756E+00 4.795E-05 1.888E+00 1.235E+01 1.235E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.34651168E-03 sigma(3 2)= -7.76235600E-02
|
|
sigma(2 2)= -7.83853976E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.40023209E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 1.235E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 20, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.0000000, 4.0000000, ]
|
|
- [ 2.0000000, 0.0000000, 4.0000000, ]
|
|
- [ 2.0000000, 3.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.00000, 4.47214, 3.60555, ]
|
|
lattice_angles: [ 75.637, 60.051, 44.312, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 4.8000000E+01
|
|
convergence: {deltae: 4.756E+00, res2: 1.888E+00, residm: 4.795E-05, diffor: 1.235E+01, }
|
|
etotal : 4.75628884E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.18447485E+00
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.34651168E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -7.83853976E-02, -7.76235600E-02, ]
|
|
- [ 0.00000000E+00, -7.76235600E-02, -1.40023209E-01, ]
|
|
pressure_GPa: 2.2238E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 3.55271368E-15, -9.22987487E+00, -1.23517648E+01, ]
|
|
- [ -3.55271368E-15, 9.22987487E+00, 1.23517648E+01, ]
|
|
force_length_stats: {min: 1.54193607E+01, max: 1.54193607E+01, mean: 1.54193607E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.51420774
|
|
2 2.00000 2.58735718
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 24.226E-06; max= 47.949E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 5.5232E+01; max dE/dt= 7.7097E+01; dE/dt below (all hartree)
|
|
1 77.096683984955 49.407059389012 27.689624595943
|
|
2 -77.096683984955 -49.407059389012 -27.689624595943
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.15875316257700 0.21167088343600
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -9.22987486531450 -12.35176484725292
|
|
2 -0.00000000000000 9.22987486531450 12.35176484725292
|
|
frms,max,avg= 8.9023721E+00 1.2351765E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000018 -474.61920858052764 -635.15323251093798
|
|
2 -0.00000000000018 474.61920858052764 635.15323251093798
|
|
frms,max,avg= 4.5777834E+02 6.3515323E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS20_EIG
|
|
Fermi (or HOMO) energy (hartree) = 1.18447 Average Vxc (hartree)= -0.53559
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.49439 1.18447
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 20, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.35178855766490E+00
|
|
hartree : 1.22256766044378E-01
|
|
xc : -2.36471651043234E+00
|
|
Ewald energy : 1.77368345443471E+00
|
|
psp_core : -2.57323079207505E-01
|
|
local_psp : 1.21915787548510E+00
|
|
non_local_psp : 9.11441779665966E-01
|
|
total_energy : 4.75628884365521E+00
|
|
total_energy_eV : 1.29425201473738E+02
|
|
band_energy : 3.35772000031969E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.34651168E-03 sigma(3 2)= -7.76235600E-02
|
|
sigma(2 2)= -7.83853976E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.40023209E-01 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.2238E+03 GPa]
|
|
- sigma(1 1)= -2.45562810E+02 sigma(3 2)= -2.28376360E+03
|
|
- sigma(2 2)= -2.30617763E+03 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.11962433E+03 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 8, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 4.0000000 0.0000000 0.0000000 G(1)= 0.2500000 -0.2500000 0.0000000
|
|
R(2)= 2.0000000 2.0000000 -4.0000000 G(2)= 0.0000000 0.2500000 -0.1250000
|
|
R(3)= 2.0000000 2.0000000 4.0000000 G(3)= 0.0000000 0.2500000 0.1250000
|
|
Unit cell volume ucvol= 6.4000000E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 6.59051574E+01 6.59051574E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 8
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.12687
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 15.000 15.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 21, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 6.7207666279006 6.721E+00 1.975E-03 4.343E+00 2.465E+01 2.465E+01
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.61509871E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.39533344E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.60506658E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 2.465E+01 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 21, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 4.0000000, 0.0000000, 0.0000000, ]
|
|
- [ 2.0000000, 2.0000000, -4.0000000, ]
|
|
- [ 2.0000000, 2.0000000, 4.0000000, ]
|
|
lattice_lengths: [ 4.00000, 4.89898, 4.89898, ]
|
|
lattice_angles: [109.471, 65.905, 65.905, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 6.4000000E+01
|
|
convergence: {deltae: 6.721E+00, res2: 4.343E+00, residm: 1.975E-03, diffor: 2.465E+01, }
|
|
etotal : 6.72076663E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.06260899E+00
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -1.61509871E-01, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 3.39533344E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, -1.60506658E-02, ]
|
|
pressure_GPa: 1.7080E+03
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -2.46526023E+01, -0.00000000E+00, -8.88178420E-16, ]
|
|
- [ 2.46526023E+01, -0.00000000E+00, 8.88178420E-16, ]
|
|
force_length_stats: {min: 2.46526023E+01, max: 2.46526023E+01, mean: 2.46526023E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 2.16057773
|
|
2 2.00000 1.94274776
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 98.750E-05; max= 19.749E-04
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 6.9728E+01; max dE/dt= 9.8610E+01; dE/dt below (all hartree)
|
|
1 98.610409142615 49.305204571307 49.305204571307
|
|
2 -98.610409142615 -49.305204571307 -49.305204571307
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.21167088343600 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -24.65260228565368 -0.00000000000000 -0.00000000000000
|
|
2 24.65260228565368 -0.00000000000000 0.00000000000000
|
|
frms,max,avg= 1.4233187E+01 2.4652602E+01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -1267.68767258566459 -0.00000000000000 -0.00000000000005
|
|
2 1267.68767258566459 -0.00000000000000 0.00000000000005
|
|
frms,max,avg= 7.3189982E+02 1.2676877E+03 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
|
|
= 0.529177208590 0.529177208590 0.529177208590 angstroms
|
|
prteigrs : about to open file t54o_DS21_EIG
|
|
Fermi (or HOMO) energy (hartree) = 1.06261 Average Vxc (hartree)= -0.48511
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.28162 1.06261
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 21, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.26109098803817E+00
|
|
hartree : 2.12007116282683E-01
|
|
xc : -2.22182833126554E+00
|
|
Ewald energy : 4.28973755159342E+00
|
|
psp_core : -1.92992309405629E-01
|
|
local_psp : 8.43646410713603E-01
|
|
non_local_psp : 5.29105201943906E-01
|
|
total_energy : 6.72076662790061E+00
|
|
total_energy_eV : 1.82881360545281E+02
|
|
band_energy : 2.68845435707627E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.61509871E-01 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 3.39533344E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.60506658E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 1.7080E+03 GPa]
|
|
- sigma(1 1)= -4.75178365E+03 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 9.98941417E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.72226813E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -4.0000000 4.0000000 4.0000000 G(1)= 0.0000000 0.1250000 0.1250000
|
|
R(2)= 4.0000000 -4.0000000 4.0000000 G(2)= 0.1250000 0.0000000 0.1250000
|
|
R(3)= 4.0000000 4.0000000 -4.0000000 G(3)= 0.1250000 0.1250000 0.0000000
|
|
Unit cell volume ucvol= 2.5600000E+02 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.22144
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.701102 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 55.000 55.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 22, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 2.4193308023402 2.419E+00 3.396E-04 1.668E+00 4.754E+00 4.754E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.53236391E-03 sigma(3 2)= -7.01109972E-03
|
|
sigma(2 2)= -8.53236391E-03 sigma(3 1)= 7.01109972E-03
|
|
sigma(3 3)= -8.53236391E-03 sigma(2 1)= 7.01109972E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 4.754E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 22, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -4.0000000, 4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, -4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 4.0000000, -4.0000000, ]
|
|
lattice_lengths: [ 6.92820, 6.92820, 6.92820, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.5600000E+02
|
|
convergence: {deltae: 2.419E+00, res2: 1.668E+00, residm: 3.396E-04, diffor: 4.754E+00, }
|
|
etotal : 2.41933080E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 3.68655224E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.53236391E-03, 7.01109972E-03, 7.01109972E-03, ]
|
|
- [ 7.01109972E-03, -8.53236391E-03, -7.01109972E-03, ]
|
|
- [ 7.01109972E-03, -7.01109972E-03, -8.53236391E-03, ]
|
|
pressure_GPa: 2.5103E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 4.75383085E+00, -4.75383085E+00, -4.75383085E+00, ]
|
|
- [ -4.75383085E+00, 4.75383085E+00, 4.75383085E+00, ]
|
|
force_length_stats: {min: 8.23387656E+00, max: 8.23387656E+00, mean: 8.23387656E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.06744581
|
|
2 2.00000 0.92252088
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.263E-05; max= 33.963E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 3.6412E+01; max dE/dt= 5.7046E+01; dE/dt below (all hartree)
|
|
1 57.045970202438 -19.015323400813 -19.015323400813
|
|
2 -57.045970202438 19.015323400813 19.015323400813
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 -0.21167088343600 0.21167088343600 0.21167088343600
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 4.75383085020319 -4.75383085020320 -4.75383085020320
|
|
2 -4.75383085020319 4.75383085020320 4.75383085020320
|
|
frms,max,avg= 4.7538309E+00 4.7538309E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 244.45179038429555 -244.45179038429566 -244.45179038429558
|
|
2 -244.45179038429555 244.45179038429566 244.45179038429558
|
|
frms,max,avg= 2.4445179E+02 2.4445179E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
|
|
= 4.233417668720 4.233417668720 4.233417668720 angstroms
|
|
prteigrs : about to open file t54o_DS22_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.36866 Average Vxc (hartree)= -0.30131
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.10585 0.36866
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 22, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.35493702598278E+00
|
|
hartree : 9.09433374091862E-02
|
|
xc : -1.58580544307794E+00
|
|
Ewald energy : 2.15003749800875E+00
|
|
psp_core : -4.82480773514071E-02
|
|
local_psp : -6.67609995313344E-01
|
|
non_local_psp : 1.12507645668222E+00
|
|
total_energy : 2.41933080234024E+00
|
|
total_energy_eV : 6.58333391468022E+01
|
|
band_energy : 5.25609510430782E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.53236391E-03 sigma(3 2)= -7.01109972E-03
|
|
sigma(2 2)= -8.53236391E-03 sigma(3 1)= 7.01109972E-03
|
|
sigma(3 3)= -8.53236391E-03 sigma(2 1)= 7.01109972E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.5103E+02 GPa]
|
|
- sigma(1 1)= -2.51030771E+02 sigma(3 2)= -2.06273641E+02
|
|
- sigma(2 2)= -2.51030771E+02 sigma(3 1)= 2.06273641E+02
|
|
- sigma(3 3)= -2.51030771E+02 sigma(2 1)= 2.06273641E+02
|
|
|
|
================================================================================
|
|
== DATASET 23 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 23, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 14, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
|
|
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
|
|
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
|
|
Unit cell volume ucvol= 1.2800000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.28981
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.932421 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 27.000 27.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 23, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 3.7122976228712 3.712E+00 1.902E-05 1.036E+00 8.671E+00 8.671E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.90973466E-03 sigma(3 2)= -3.31982104E-02
|
|
sigma(2 2)= -2.77405226E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.77405226E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.671E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 23, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 0.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 4.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.65685, 5.65685, 5.65685, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2800000E+02
|
|
convergence: {deltae: 3.712E+00, res2: 1.036E+00, residm: 1.902E-05, diffor: 8.671E+00, }
|
|
etotal : 3.71229762E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.18159731E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.90973466E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.77405226E-02, -3.31982104E-02, ]
|
|
- [ 0.00000000E+00, -3.31982104E-02, -2.77405226E-02, ]
|
|
pressure_GPa: 5.2537E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -8.67066358E+00, -8.67066358E+00, ]
|
|
- [ -0.00000000E+00, 8.67066358E+00, 8.67066358E+00, ]
|
|
force_length_stats: {min: 1.22621700E+01, max: 1.22621700E+01, mean: 1.22621700E+01, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.73496807
|
|
2 2.00000 0.73496807
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.450E-06; max= 19.016E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.9049E+01; max dE/dt= 6.9365E+01; dE/dt below (all hartree)
|
|
1 69.365308640206 34.682654320103 34.682654320103
|
|
2 -69.365308640206 -34.682654320103 -34.682654320103
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.21167088343600 0.21167088343600
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -8.67066358002578 -8.67066358002578
|
|
2 -0.00000000000000 8.67066358002578 8.67066358002578
|
|
frms,max,avg= 7.0795672E+00 8.6706636E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -445.86341053060602 -445.86341053060602
|
|
2 -0.00000000000000 445.86341053060602 445.86341053060602
|
|
frms,max,avg= 3.6404595E+02 4.4586341E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
|
|
= 4.233417668720 4.233417668720 4.233417668720 angstroms
|
|
prteigrs : about to open file t54o_DS23_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.71816 Average Vxc (hartree)= -0.39172
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.01874 0.71816
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 23, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.02864200204140E+00
|
|
hartree : 6.03732173756394E-02
|
|
xc : -1.77879629185257E+00
|
|
Ewald energy : 2.50717592594219E+00
|
|
psp_core : -9.64961547028143E-02
|
|
local_psp : 6.35998816973963E-01
|
|
non_local_psp : 3.55400107093349E-01
|
|
total_energy : 3.71229762287116E+00
|
|
total_energy_eV : 1.01016755618513E+02
|
|
band_energy : 1.47379485640608E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.90973466E-03 sigma(3 2)= -3.31982104E-02
|
|
sigma(2 2)= -2.77405226E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.77405226E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 5.2537E+02 GPa]
|
|
- sigma(1 1)= 5.61863241E+01 sigma(3 2)= -9.76724908E+02
|
|
- sigma(2 2)= -8.16154216E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -8.16154216E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 24 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 24, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 2, mpw: 14, }
|
|
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 4.0000000 4.0000000 G(1)= -0.1250000 0.1250000 0.1250000
|
|
R(2)= 4.0000000 0.0000000 4.0000000 G(2)= 0.1250000 -0.1250000 0.1250000
|
|
R(3)= 4.0000000 4.0000000 0.0000000 G(3)= 0.1250000 0.1250000 -0.1250000
|
|
Unit cell volume ucvol= 1.2800000E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 10 10 10
|
|
ecut(hartree)= 3.000 => boxcut(ratio)= 2.28981
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 3.932421 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 27.000 27.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 24, }
|
|
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
|
|
tolerances: {toldff: 1.00E-08, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
|
|
ETOT 1 3.7123031062382 3.712E+00 1.901E-05 2.074E+00 8.671E+00 8.671E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.91098009E-03 sigma(3 2)= -3.31990322E-02
|
|
sigma(2 2)= -2.77411466E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.77411466E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 1 was not enough SCF cycles to converge;
|
|
maximum force difference= 8.671E+00 exceeds toldff= 1.000E-08
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 24, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 4.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 0.0000000, 4.0000000, ]
|
|
- [ 4.0000000, 4.0000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.65685, 5.65685, 5.65685, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.2800000E+02
|
|
convergence: {deltae: 3.712E+00, res2: 2.074E+00, residm: 1.901E-05, diffor: 8.671E+00, }
|
|
etotal : 3.71230311E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 7.18160371E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.91098009E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, -2.77411466E-02, -3.31990322E-02, ]
|
|
- [ 0.00000000E+00, -3.31990322E-02, -2.77411466E-02, ]
|
|
pressure_GPa: 5.2537E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
|
|
- [ 1.0000E-01, 0.0000E+00, 0.0000E+00, Mg]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ 1.77635684E-15, -8.67065987E+00, -8.67065987E+00, ]
|
|
- [ -1.77635684E-15, 8.67065987E+00, 8.67065987E+00, ]
|
|
force_length_stats: {min: 1.22621648E+01, max: 1.22621648E+01, mean: 1.22621648E+01, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.00000 0.367354 0.367611 0.734965 -0.000258
|
|
2 2.00000 0.367611 0.367354 0.734965 0.000258
|
|
---------------------------------------------------------------------
|
|
Sum: 0.734965 0.734965 1.469931 0.000000
|
|
Total magnetization (from the atomic spheres): 0.000000
|
|
Total magnetization (exact up - dn): 0.000000
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.445E-06; max= 19.014E-06
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.100000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 4.9049E+01; max dE/dt= 6.9365E+01; dE/dt below (all hartree)
|
|
1 69.365278967242 34.682639483621 34.682639483621
|
|
2 -69.365278967242 -34.682639483621 -34.682639483621
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.00000000000000 0.21167088343600 0.21167088343600
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -8.67065987090524 -8.67065987090524
|
|
2 -0.00000000000000 8.67065987090524 8.67065987090524
|
|
frms,max,avg= 7.0795641E+00 8.6706599E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000009 -445.86321979997524 -445.86321979997524
|
|
2 -0.00000000000009 445.86321979997524 445.86321979997524
|
|
frms,max,avg= 3.6404579E+02 4.4586322E+02 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 8.000000000000 8.000000000000 8.000000000000 bohr
|
|
= 4.233417668720 4.233417668720 4.233417668720 angstroms
|
|
prteigrs : about to open file t54o_DS24_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.71816 Average Vxc (hartree)= -0.39172
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
0.01874 0.71816
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 24, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 2.02864495518542E+00
|
|
hartree : 6.03918783888310E-02
|
|
xc : -1.77880993005620E+00
|
|
Ewald energy : 2.50717592594219E+00
|
|
psp_core : -9.64961547028143E-02
|
|
local_psp : 6.36003877563516E-01
|
|
non_local_psp : 3.55392553917217E-01
|
|
total_energy : 3.71230310623816E+00
|
|
total_energy_eV : 1.01016904828517E+02
|
|
band_energy : 1.47379627055614E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.91098009E-03 sigma(3 2)= -3.31990322E-02
|
|
sigma(2 2)= -2.77411466E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -2.77411466E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 5.2537E+02 GPa]
|
|
- sigma(1 1)= 5.62229659E+01 sigma(3 2)= -9.76749086E+02
|
|
- sigma(2 2)= -8.16172575E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -8.16172575E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
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 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell6 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell7 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell8 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell9 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell10 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell11 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
|
|
acell12 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell13 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell14 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell15 9.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
acell16 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell17 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell18 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell19 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell20 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell21 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
|
|
acell22 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell23 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
acell24 8.0000000000E+00 8.0000000000E+00 8.0000000000E+00 Bohr
|
|
amu 2.43050000E+01
|
|
ecut 3.00000000E+00 Hartree
|
|
etotal1 2.1500213152E+00
|
|
etotal2 2.1520136104E+00
|
|
etotal3 2.1503354563E+00
|
|
etotal4 2.1503354563E+00
|
|
etotal5 2.0921794619E+00
|
|
etotal6 2.0921794619E+00
|
|
etotal7 2.2429503482E+00
|
|
etotal8 2.0297707341E+00
|
|
etotal9 2.2394997106E+00
|
|
etotal10 2.2394997106E+00
|
|
etotal11 2.1043795831E+00
|
|
etotal12 2.1517414759E+00
|
|
etotal13 3.6534903502E+00
|
|
etotal14 3.6558768865E+00
|
|
etotal15 8.7822056321E-01
|
|
etotal16 4.1165743108E+00
|
|
etotal17 4.1165550351E+00
|
|
etotal18 4.1165713347E+00
|
|
etotal19 3.9468296769E+00
|
|
etotal20 4.7562888437E+00
|
|
etotal21 6.7207666279E+00
|
|
etotal22 2.4193308023E+00
|
|
etotal23 3.7122976229E+00
|
|
etotal24 3.7123031062E+00
|
|
fcart1 -8.0580785743E+00 -9.2644859617E-04 -6.1383464510E-04
|
|
8.0580785743E+00 9.2644859617E-04 6.1383464510E-04
|
|
fcart2 -8.0582569521E+00 4.9342592915E-16 2.4107852336E-03
|
|
8.0582569521E+00 -4.9342592915E-16 -2.4107852336E-03
|
|
fcart3 -8.0580862764E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
8.0580862764E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 -8.0580862764E+00 4.9341547828E-16 4.9341547828E-16
|
|
8.0580862764E+00 -4.9341547828E-16 -4.9341547828E-16
|
|
fcart5 -8.0590774950E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
8.0590774950E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart6 -8.0590774950E+00 4.9347617292E-16 4.9347617292E-16
|
|
8.0590774950E+00 -4.9347617292E-16 -4.9347617292E-16
|
|
fcart7 -6.2772719926E+00 -5.6278445405E-17 -5.0522478516E+00
|
|
6.2772719926E+00 5.6278445405E-17 5.0522478516E+00
|
|
fcart8 -8.0610951498E+00 2.2521774709E-15 4.9359971864E-16
|
|
8.0610951498E+00 -2.2521774709E-15 -4.9359971864E-16
|
|
fcart9 -8.0629234831E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
8.0629234831E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart10 -8.0629234831E+00 4.9371167177E-16 4.9371167177E-16
|
|
8.0629234831E+00 -4.9371167177E-16 -4.9371167177E-16
|
|
fcart11 -8.0615583524E+00 7.1384243212E-04 -5.5820383952E-04
|
|
8.0615583524E+00 -7.1384243212E-04 5.5820383952E-04
|
|
fcart12 -8.0573720386E+00 6.6613381478E-16 -1.0622020976E-03
|
|
8.0573720386E+00 -6.6613381478E-16 1.0622020976E-03
|
|
fcart13 -9.2485385648E+00 -1.0569891790E+01 2.6546643883E-04
|
|
9.2485385648E+00 1.0569891790E+01 -2.6546643883E-04
|
|
fcart14 -9.2480326849E+00 -1.0569362146E+01 1.8286966004E-04
|
|
9.2480326849E+00 1.0569362146E+01 -1.8286966004E-04
|
|
fcart15 -4.7688698673E+00 -1.7173540740E-02 -1.9393184969E-02
|
|
4.7688698673E+00 1.7173540740E-02 1.9393184969E-02
|
|
fcart16 -1.2693045246E+01 -9.5267366127E+00 -0.0000000000E+00
|
|
1.2693045246E+01 9.5267366127E+00 -0.0000000000E+00
|
|
fcart17 -1.2693021986E+01 9.5267068577E+00 -0.0000000000E+00
|
|
1.2693021986E+01 -9.5267068577E+00 -0.0000000000E+00
|
|
fcart18 -1.2693039934E+01 9.5267222409E+00 1.7763568394E-15
|
|
1.2693039934E+01 -9.5267222409E+00 -1.7763568394E-15
|
|
fcart19 5.0261620913E+00 -7.5835719901E+00 -1.0136520283E+01
|
|
-5.0261620913E+00 7.5835719901E+00 1.0136520283E+01
|
|
fcart20 3.5527136788E-15 -9.2298748653E+00 -1.2351764847E+01
|
|
-3.5527136788E-15 9.2298748653E+00 1.2351764847E+01
|
|
fcart21 -2.4652602286E+01 -0.0000000000E+00 -8.8817841970E-16
|
|
2.4652602286E+01 -0.0000000000E+00 8.8817841970E-16
|
|
fcart22 4.7538308502E+00 -4.7538308502E+00 -4.7538308502E+00
|
|
-4.7538308502E+00 4.7538308502E+00 4.7538308502E+00
|
|
fcart23 -0.0000000000E+00 -8.6706635800E+00 -8.6706635800E+00
|
|
-0.0000000000E+00 8.6706635800E+00 8.6706635800E+00
|
|
fcart24 1.7763568394E-15 -8.6706598709E+00 -8.6706598709E+00
|
|
-1.7763568394E-15 8.6706598709E+00 8.6706598709E+00
|
|
- fftalg 512
|
|
intxc 1
|
|
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
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 2
|
|
ndtset 24
|
|
ngfft1 12 15 15
|
|
ngfft2 12 15 15
|
|
ngfft3 12 15 16
|
|
ngfft4 12 15 16
|
|
ngfft5 12 12 16
|
|
ngfft6 12 12 16
|
|
ngfft7 12 12 12
|
|
ngfft8 12 12 16
|
|
ngfft9 12 12 12
|
|
ngfft10 12 12 12
|
|
ngfft11 12 12 16
|
|
ngfft12 15 15 16
|
|
ngfft13 15 15 16
|
|
ngfft14 15 15 30
|
|
ngfft15 16 12 12
|
|
ngfft16 10 10 15
|
|
ngfft17 8 8 15
|
|
ngfft18 10 10 20
|
|
ngfft19 10 10 10
|
|
ngfft20 8 8 8
|
|
ngfft21 8 8 8
|
|
ngfft22 12 12 12
|
|
ngfft23 10 10 10
|
|
ngfft24 10 10 10
|
|
nkpt 1
|
|
nspden1 1
|
|
nspden2 1
|
|
nspden3 1
|
|
nspden4 1
|
|
nspden5 1
|
|
nspden6 1
|
|
nspden7 1
|
|
nspden8 1
|
|
nspden9 1
|
|
nspden10 1
|
|
nspden11 1
|
|
nspden12 1
|
|
nspden13 1
|
|
nspden14 1
|
|
nspden15 1
|
|
nspden16 1
|
|
nspden17 1
|
|
nspden18 1
|
|
nspden19 1
|
|
nspden20 1
|
|
nspden21 1
|
|
nspden22 1
|
|
nspden23 1
|
|
nspden24 2
|
|
nstep 1
|
|
nsym1 2
|
|
nsym2 4
|
|
nsym3 8
|
|
nsym4 8
|
|
nsym5 8
|
|
nsym6 8
|
|
nsym7 4
|
|
nsym8 8
|
|
nsym9 16
|
|
nsym10 16
|
|
nsym11 2
|
|
nsym12 4
|
|
nsym13 2
|
|
nsym14 2
|
|
nsym15 4
|
|
nsym16 4
|
|
nsym17 4
|
|
nsym18 4
|
|
nsym19 2
|
|
nsym20 4
|
|
nsym21 8
|
|
nsym22 12
|
|
nsym23 8
|
|
nsym24 8
|
|
ntypat 1
|
|
occ 2.000000 2.000000
|
|
optforces 1
|
|
ptgroupma1 0
|
|
ptgroupma2 0
|
|
ptgroupma3 0
|
|
ptgroupma4 0
|
|
ptgroupma5 0
|
|
ptgroupma6 0
|
|
ptgroupma7 0
|
|
ptgroupma8 0
|
|
ptgroupma9 0
|
|
ptgroupma10 0
|
|
ptgroupma11 0
|
|
ptgroupma12 0
|
|
ptgroupma13 0
|
|
ptgroupma14 0
|
|
ptgroupma15 0
|
|
ptgroupma16 0
|
|
ptgroupma17 0
|
|
ptgroupma18 0
|
|
ptgroupma19 0
|
|
ptgroupma20 0
|
|
ptgroupma21 0
|
|
ptgroupma22 0
|
|
ptgroupma23 0
|
|
ptgroupma24 11
|
|
rprim1 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
6.1232339957E-17 8.7488663526E-02 9.9616551524E-01
|
|
rprim2 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
6.1232339957E-17 1.0000000000E+00 0.0000000000E+00
|
|
8.7155742748E-02 5.5895589888E-17 9.9619469809E-01
|
|
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 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
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 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 7.8010437646E-01 0.0000000000E+00 6.2564939210E-01
|
|
-3.9005218823E-01 6.7559020762E-01 6.2564939210E-01
|
|
-3.9005218823E-01 -6.7559020762E-01 6.2564939210E-01
|
|
rprim8 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
rprim9 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 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
|
|
-8.7155742748E-02 9.9619469809E-01 0.0000000000E+00
|
|
1.7364817767E-01 1.8950373248E-01 9.6640294172E-01
|
|
rprim12 7.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim13 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 9.0000000000E+00
|
|
rprim14 3.5000000000E+00 4.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 8.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 1.6000000000E+01 9.0000000000E+00
|
|
rprim15 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.7364817767E-01 9.8480775301E-01 0.0000000000E+00
|
|
1.7364817767E-01 -1.1911911944E-01 9.7757707920E-01
|
|
rprim16 4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 6.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim17 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim18 4.0000000000E+00 -3.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
-8.0000000000E+00 0.0000000000E+00 8.0000000000E+00
|
|
rprim19 -2.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 -3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 -4.0000000000E+00
|
|
rprim20 0.0000000000E+00 3.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 0.0000000000E+00 4.0000000000E+00
|
|
2.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
rprim21 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 -4.0000000000E+00
|
|
2.0000000000E+00 2.0000000000E+00 4.0000000000E+00
|
|
rprim22 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
rprim23 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
rprim24 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup1 2
|
|
spgroup2 10
|
|
spgroup3 47
|
|
spgroup4 47
|
|
spgroup5 47
|
|
spgroup6 47
|
|
spgroup7 12
|
|
spgroup8 65
|
|
spgroup9 123
|
|
spgroup10 123
|
|
spgroup11 2
|
|
spgroup12 12
|
|
spgroup13 2
|
|
spgroup14 2
|
|
spgroup15 12
|
|
spgroup16 10
|
|
spgroup17 10
|
|
spgroup18 10
|
|
spgroup19 2
|
|
spgroup20 12
|
|
spgroup21 71
|
|
spgroup22 166
|
|
spgroup23 71
|
|
spgroup24 71
|
|
spinat1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
spinat11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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spinat24 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
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strten1 -1.0541249763E-02 3.4052135662E-04 -5.8199702780E-04
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-3.9547535401E-05 -9.0954998318E-06 -2.1756766888E-06
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strten2 -1.0489476641E-02 3.5772265205E-04 -6.1383291741E-04
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0.0000000000E+00 -1.7053008402E-05 0.0000000000E+00
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strten3 -1.0453009580E-02 3.5768905924E-04 -6.0484028482E-04
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten5 -1.2017874918E-02 8.9544999715E-04 -7.3811353771E-04
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten7 -9.9837171002E-03 -4.0037507633E-04 -6.6656155663E-03
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten11 -1.2481939355E-02 9.1206683534E-04 -7.7619477703E-04
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-2.8506303428E-05 -2.2240179721E-05 -2.8747832944E-05
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strten12 -1.0404725080E-02 3.0468515115E-04 -5.9797056877E-04
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0.0000000000E+00 -1.1351134847E-05 0.0000000000E+00
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strten13 -1.0747801583E-02 -1.4918423421E-02 -1.9308226821E-03
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2.7782335901E-06 -1.2202990386E-05 -1.4878042313E-02
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-6.7214061693E-05 2.7682952128E-04 2.4514503777E-04
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strten16 -2.4620725851E-02 -1.2162496324E-02 -3.9806730785E-03
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0.0000000000E+00 0.0000000000E+00 -2.0117493388E-02
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strten17 -2.4621485820E-02 -1.2163394837E-02 -3.9800134000E-03
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0.0000000000E+00 0.0000000000E+00 2.0117419866E-02
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strten18 -2.4621293149E-02 -1.2163377759E-02 -3.9813279775E-03
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0.0000000000E+00 0.0000000000E+00 2.0117099803E-02
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strten19 -1.2587786207E-02 -2.9825432084E-02 -3.5683991408E-02
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-2.9991536615E-02 2.1169929221E-02 1.5848689010E-02
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strten20 -8.3465116827E-03 -7.8385397593E-02 -1.4002320859E-01
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-7.7623560009E-02 0.0000000000E+00 0.0000000000E+00
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strten21 -1.6150987073E-01 3.3953334373E-03 -1.6050665846E-02
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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strten22 -8.5323639071E-03 -8.5323639071E-03 -8.5323639071E-03
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-7.0110997226E-03 7.0110997226E-03 7.0110997226E-03
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strten23 1.9097346599E-03 -2.7740522637E-02 -2.7740522637E-02
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-3.3198210436E-02 0.0000000000E+00 0.0000000000E+00
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strten24 1.9109800908E-03 -2.7741146637E-02 -2.7741146637E-02
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-3.3199032217E-02 0.0000000000E+00 0.0000000000E+00
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symafm1 1 1
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symafm2 1 1 1 1
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symafm3 1 1 1 1 1 1 1 1
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symafm4 1 1 1 1 1 1 1 1
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symafm5 1 1 1 1 1 1 1 1
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symafm6 1 1 1 1 1 1 1 1
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symafm7 1 1 1 1
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symafm8 1 1 1 1 1 1 1 1
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symafm9 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1
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symafm10 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1
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symafm11 1 1
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symafm12 1 1 1 1
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symafm13 1 1
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symafm14 1 1
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symafm15 1 1 1 1
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symafm16 1 1 1 1
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symafm17 1 1 1 1
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symafm18 1 1 1 1
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symafm19 1 1
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symafm20 1 1 1 1
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symafm21 1 1 1 1 1 1 1 1
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symafm22 1 1 1 1 1 1 1 1 1 1
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1 1
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symafm23 1 1 1 1 1 1 1 1
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symafm24 1 -1 -1 1 -1 1 1 -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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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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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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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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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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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 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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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 1 1 0 0 0 1 1 0 0 -1 -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 -1 -1 0 0 0 1 -1 0 0 1 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 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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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 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
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-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
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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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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 -1 1 0 0 0 -1 1 0 0 1 -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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symrel14 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 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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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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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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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 2 2 1 1 0 0 0 1 0 -2 -2 -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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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 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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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 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0
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1 0 0 1 -1 0 1 0 -1 -1 0 0 -1 1 0 -1 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 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
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1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
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1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
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1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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symrel23 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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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 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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tnons1 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons2 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons3 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons4 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons5 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons6 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons7 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons8 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons9 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons10 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons11 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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tnons12 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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tnons14 0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.1000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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0.0000000 0.0000000 0.0000000 0.1000000 0.0000000 0.0000000
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toldff 1.00000000E-08
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typat 1 1
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xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.8896941944E-01 -1.6203921610E-34 2.3175557921E-01
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xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
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xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
|
|
xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.8521202301E-01 2.1167088344E-01 0.0000000000E+00
|
|
xangst15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.7625948773E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 1.5875316258E-01 0.0000000000E+00
|
|
xangst17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
|
|
xangst18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 -1.5875316258E-01 0.0000000000E+00
|
|
xangst19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-1.0583544172E-01 1.5875316258E-01 2.1167088344E-01
|
|
xangst20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 1.5875316258E-01 2.1167088344E-01
|
|
xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.1167088344E-01 0.0000000000E+00 0.0000000000E+00
|
|
xangst22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-2.1167088344E-01 2.1167088344E-01 2.1167088344E-01
|
|
xangst23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.1167088344E-01 2.1167088344E-01
|
|
xangst24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 2.1167088344E-01 2.1167088344E-01
|
|
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.4607306352E-01 -3.0620974122E-34 4.3795457447E-01
|
|
xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
|
|
xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
3.5000000000E-01 4.0000000000E-01 0.0000000000E+00
|
|
xcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
9.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 3.0000000000E-01 0.0000000000E+00
|
|
xcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
|
|
xcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 -3.0000000000E-01 0.0000000000E+00
|
|
xcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-2.0000000000E-01 3.0000000000E-01 4.0000000000E-01
|
|
xcart20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 3.0000000000E-01 4.0000000000E-01
|
|
xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
4.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
xcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
-4.0000000000E-01 4.0000000000E-01 4.0000000000E-01
|
|
xcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 4.0000000000E-01 4.0000000000E-01
|
|
xcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 4.0000000000E-01 4.0000000000E-01
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
znucl 12.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [3] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 6.2 wall= 6.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 48 WARNINGs and 83 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 6.2 wall= 6.3
|