mirror of https://github.com/abinit/abinit.git
4242 lines
218 KiB
Plaintext
4242 lines
218 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t26-t27-t28/t26.abi
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- output file -> t26.abo
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- root for input files -> t26i
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- root for output files -> t26o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 22 nfft = 1728 nkpt = 2
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================================================================================
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P This job should need less than 1.735 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 22 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.588 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 22 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.588 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 22
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.809 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 5 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 22
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.712 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 6.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 22 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.588 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 7 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 22
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.809 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 8.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 22 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.588 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 9 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 9 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 22
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.809 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 10 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 10.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 22 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.588 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 11 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 22
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.809 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 12.
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intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
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lnmax = 3 mgfft = 12 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 4 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 22 nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.588 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 13 (RF).
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intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
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mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1
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nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
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xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 32
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- mkqmem = 32 mk1mem = 32 mpw = 22
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nfft = 1728 nkpt = 32
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================================================================================
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P This job should need less than 1.809 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.045 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
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amu 2.69600000E+01
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asr 0
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chneut 0
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ecut 2.50000000E+00 Hartree
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enunit 2
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- fftalg 512
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getden1 0
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getden2 1
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getden3 1
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getden4 1
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getden5 1
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getden6 1
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getden7 1
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getden8 1
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getden9 1
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getden10 1
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getden11 1
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getden12 1
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getden13 1
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getwfk1 0
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getwfk2 1
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getwfk3 2
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getwfk4 2
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getwfk5 2
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getwfk6 2
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getwfk7 2
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getwfk8 2
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getwfk9 2
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getwfk10 2
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getwfk11 2
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getwfk12 2
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getwfk13 2
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getwfq1 0
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getwfq2 0
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getwfq3 0
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getwfq4 3
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getwfq5 0
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getwfq6 0
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getwfq7 6
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getwfq8 0
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getwfq9 8
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getwfq10 0
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getwfq11 10
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getwfq12 0
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getwfq13 12
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iscf1 7
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iscf2 -2
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iscf3 -2
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iscf4 7
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iscf5 7
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iscf6 -2
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iscf7 7
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iscf8 -2
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iscf9 7
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iscf10 -2
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iscf11 7
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iscf12 -2
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iscf13 7
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jdtset 1 2 3 4 5 6 7 8 9 10
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11 12 13
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kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt8 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt9 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt10 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 3
|
|
kptopt7 3
|
|
kptopt8 3
|
|
kptopt9 3
|
|
kptopt10 3
|
|
kptopt11 3
|
|
kptopt12 3
|
|
kptopt13 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.52000000E+01
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkmem4 32
|
|
P mkmem5 32
|
|
P mkmem6 32
|
|
P mkmem7 32
|
|
P mkmem8 32
|
|
P mkmem9 32
|
|
P mkmem10 32
|
|
P mkmem11 32
|
|
P mkmem12 32
|
|
P mkmem13 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mkqmem4 32
|
|
P mkqmem5 32
|
|
P mkqmem6 32
|
|
P mkqmem7 32
|
|
P mkqmem8 32
|
|
P mkqmem9 32
|
|
P mkqmem10 32
|
|
P mkqmem11 32
|
|
P mkqmem12 32
|
|
P mkqmem13 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
P mk1mem4 32
|
|
P mk1mem5 32
|
|
P mk1mem6 32
|
|
P mk1mem7 32
|
|
P mk1mem8 32
|
|
P mk1mem9 32
|
|
P mk1mem10 32
|
|
P mk1mem11 32
|
|
P mk1mem12 32
|
|
P mk1mem13 32
|
|
natom 1
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
nband6 4
|
|
nband7 4
|
|
nband8 4
|
|
nband9 4
|
|
nband10 4
|
|
nband11 4
|
|
nband12 4
|
|
nband13 4
|
|
nbdbuf 2
|
|
ndtset 13
|
|
ngfft 12 12 12
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nkpt4 32
|
|
nkpt5 32
|
|
nkpt6 32
|
|
nkpt7 32
|
|
nkpt8 32
|
|
nkpt9 32
|
|
nkpt10 32
|
|
nkpt11 32
|
|
nkpt12 32
|
|
nkpt13 32
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nqpt7 1
|
|
nqpt8 1
|
|
nqpt9 1
|
|
nqpt10 1
|
|
nqpt11 1
|
|
nqpt12 1
|
|
nqpt13 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occ4 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occ5 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occ7 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occ9 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occ11 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occ13 2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
2.000000 1.000000 0.000000 0.000000
|
|
occopt 4
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 0
|
|
optdriver7 1
|
|
optdriver8 0
|
|
optdriver9 1
|
|
optdriver10 0
|
|
optdriver11 1
|
|
optdriver12 0
|
|
optdriver13 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 0
|
|
prtpot7 1
|
|
prtpot8 0
|
|
prtpot9 1
|
|
prtpot10 0
|
|
prtpot11 1
|
|
prtpot12 0
|
|
prtpot13 1
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
qpt4 2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt7 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt8 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt10 5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
qpt11 5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
qpt12 5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
qpt13 5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 0
|
|
rfphon7 1
|
|
rfphon8 0
|
|
rfphon9 1
|
|
rfphon10 0
|
|
rfphon11 1
|
|
rfphon12 0
|
|
rfphon13 1
|
|
rprim 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
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs1 1.00000000E-13
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 1.00000000E-10
|
|
tolvrs5 1.00000000E-10
|
|
tolvrs6 0.00000000E+00
|
|
tolvrs7 1.00000000E-10
|
|
tolvrs8 0.00000000E+00
|
|
tolvrs9 1.00000000E-10
|
|
tolvrs10 0.00000000E+00
|
|
tolvrs11 1.00000000E-10
|
|
tolvrs12 0.00000000E+00
|
|
tolvrs13 1.00000000E-10
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tolwfr6 1.00000000E-22
|
|
tolwfr7 0.00000000E+00
|
|
tolwfr8 1.00000000E-22
|
|
tolwfr9 0.00000000E+00
|
|
tolwfr10 1.00000000E-22
|
|
tolwfr11 0.00000000E+00
|
|
tolwfr12 1.00000000E-22
|
|
tolwfr13 0.00000000E+00
|
|
tsmear 4.00000000E-02 Hartree
|
|
typat 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk6 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk7 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk8 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk9 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk10 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk11 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk12 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk13 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
znucl 13.00000
|
|
|
|
================================================================================
|
|
|
|
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.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
|
|
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
|
|
- 13.00000 3.00000 981214 znucl, zion, pspdat
|
|
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
No XC core correction.
|
|
1.024700 amesh (Hamman grid)
|
|
pspatm : epsatm= 1.36305739
|
|
--- l ekb(1:nproj) -->
|
|
0 1.768744
|
|
1 0.900554
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
4.08917216E+00 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 21.000 20.924
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-13, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -2.0700755653828 -2.070E+00 1.134E-04 1.410E-01
|
|
ETOT 2 -2.0702780293941 -2.025E-04 3.145E-12 8.059E-03
|
|
ETOT 3 -2.0702873635131 -9.334E-06 2.202E-07 1.744E-05
|
|
ETOT 4 -2.0702873764626 -1.295E-08 3.539E-10 4.120E-08
|
|
ETOT 5 -2.0702873765050 -4.241E-11 1.212E-12 1.374E-10
|
|
ETOT 6 -2.0702873765051 -1.559E-13 3.291E-15 1.691E-12
|
|
ETOT 7 -2.0702873765051 9.326E-15 8.074E-17 3.801E-15
|
|
|
|
At SCF step 7 vres2 = 3.80E-15 < tolvrs= 1.00E-13 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.22148236E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.22148236E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.22148236E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 9.326E-15, res2: 3.801E-15, residm: 8.074E-17, diffor: null, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 2.22148236E-04, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 2.22148236E-04, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 2.22148236E-04, ]
|
|
pressure_GPa: -6.5358E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 41.931E-18; max= 80.735E-18
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26886 Average Vxc (hartree)= -0.34629
|
|
Eigenvalues (hartree) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.09772 0.25758 0.42429 0.54086
|
|
occupation numbers for kpt# 1
|
|
2.00000 1.33333 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 7.31603 Average Vxc (eV)= -9.42302
|
|
Eigenvalues ( eV ) for nkpt= 2 k points:
|
|
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
2.65916 7.00917 11.54552 14.71761
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.30383461928583E-01
|
|
hartree : 3.41929237033801E-03
|
|
xc : -8.02816375145749E-01
|
|
Ewald energy : -2.71472096493581E+00
|
|
psp_core : 3.72610088794390E-02
|
|
local_psp : 1.04283675799723E-01
|
|
non_local_psp : 4.78279142786697E-01
|
|
internal : -2.06391075831678E+00
|
|
'-kT*entropy' : -6.37661818835896E-03
|
|
total_energy : -2.07028737650514E+00
|
|
total_energy_eV : -5.63353845025937E+01
|
|
band_energy : 3.73848506069953E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.22148236E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.22148236E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.22148236E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.5358E+00 GPa]
|
|
- sigma(1 1)= 6.53582566E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.53582566E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.53582566E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t26o_DS1_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t26o_DS2_EIG
|
|
Non-SCF case, kpt 1 ( -0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
3.20E-24 1.20E-24 1.52E-23 1.00E-23
|
|
9.7723E-02 2.5758E-01 4.2429E-01 5.4086E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.686E-23, diffor: 0.000E+00, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.482E-25; max= 26.860E-24
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS2_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
0.09772 0.25758 0.42429 0.54086
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
2.65916 7.00917 11.54552 14.71761
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t26o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t26o_DS3_EIG
|
|
Non-SCF case, kpt 1 ( -0.00000 0.75000 0.00000), residuals and eigenvalues=
|
|
3.27E-25 2.68E-23 9.09E-24 9.69E-23
|
|
-6.0635E-02 4.1706E-01 6.9457E-01 6.9457E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.686E-23, diffor: 0.000E+00, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.482E-25; max= 26.860E-24
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS3_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.7500 0.0000 (reduced coord)
|
|
-0.06064 0.41706 0.69457 0.69457
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.0000 0.7500 0.0000 (reduced coord)
|
|
-1.64997 11.34878 18.90008 18.90008
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 3.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.2500 0.2500 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.00936
|
|
|
|
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= 5.660157 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.250000 0.250000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 16 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 4, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 814.78773717566 7.977E+02 1.740E-02 9.965E+05
|
|
ETOT 2 273.32196089209 -5.415E+02 1.948E-02 3.328E+05
|
|
ETOT 3 0.21927357245799 -2.731E+02 2.595E-03 8.997E+00
|
|
ETOT 4 0.21148335899743 -7.790E-03 9.316E-07 2.031E-02
|
|
ETOT 5 0.21145603543073 -2.732E-05 2.664E-08 3.129E-04
|
|
ETOT 6 0.21145572050976 -3.149E-07 1.324E-10 9.134E-08
|
|
ETOT 7 0.21145572035387 -1.559E-10 7.741E-14 2.144E-10
|
|
ETOT 8 0.21145572035345 -4.228E-13 1.558E-16 5.209E-13
|
|
|
|
At SCF step 8 vres2 = 5.21E-13 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.159E-18; max= 15.581E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 5.63508909E+00 eigvalue= -7.28702138E-01 local= -2.70526284E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.50167306E+01 Hartree= 1.16975180E+01 xc= -1.28813392E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 1.98802779E+00 enl0= 2.24604228E+00 enl1= -8.67242598E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.68445783E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 1.37219800E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2114557204E+00 Ha. Also 2DEtotal= 0.575400277593E+01 eV
|
|
(2DErelax= -1.6844578298E+01 Ha. 2DEnonrelax= 1.7056034019E+01 Ha)
|
|
( non-var. 2DEtotal : 2.1145571595E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.2114557159 -0.0000000000
|
|
1 1 2 1 0.1312914838 0.0000000000
|
|
1 1 3 1 0.0801642322 -0.0000000000
|
|
|
|
2 1 1 1 0.1312914838 0.0000000000
|
|
2 1 2 1 0.2114557159 0.0000000000
|
|
2 1 3 1 0.0801642322 0.0000000000
|
|
|
|
3 1 1 1 0.0801642322 -0.0000000000
|
|
3 1 2 1 0.0801642322 0.0000000000
|
|
3 1 3 1 0.1603284644 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0055515396 -0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0055515396 -0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0090922080 -0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.360986E-04 3.360986E-04 4.301250E-04
|
|
Phonon energies in meV :
|
|
- 9.145709E+00 9.145709E+00 1.170430E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 7.376512E+01 7.376512E+01 9.440153E+01
|
|
Phonon frequencies in Thz :
|
|
- 2.211423E+00 2.211423E+00 2.830087E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.061314E+02 1.061314E+02 1.358226E+02
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 10 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 5, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 1.90307948560253E-03 -3.332E+00 2.220E-03 1.921E+00
|
|
ETOT 2 5.01116896263198E-05 -1.853E-03 9.942E-07 3.890E-02
|
|
ETOT 3 1.11337961605784E-06 -4.900E-05 8.248E-08 3.930E-05
|
|
ETOT 4 1.01983279421347E-06 -9.355E-08 1.028E-10 2.031E-07
|
|
ETOT 5 1.01917730610523E-06 -6.555E-10 7.906E-13 6.793E-10
|
|
ETOT 6 1.01917573402943E-06 -1.573E-12 1.267E-15 6.649E-13
|
|
|
|
At SCF step 6 vres2 = 6.65E-13 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.115E-17; max= 12.672E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 3.52969447E+00 eigvalue= -3.96710048E-01 local= -1.61285385E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 6.01019190E+00 Hartree= 2.02103613E-01 xc= -2.31013975E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 4.39803718E-01 enl0= 1.40302916E+00 enl1= -1.26782980E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -3.33405302E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 0.00000000E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1019175732E-05 Ha. Also 2DEtotal= 0.277331820711E-04 eV
|
|
(2DErelax= -3.3340530176E+00 Ha. 2DEnonrelax= 3.3340540367E+00 Ha)
|
|
( non-var. 2DEtotal : 9.8349724986E-07 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000009835 0.0000000000
|
|
1 1 2 1 0.0000004917 0.0000000000
|
|
1 1 3 1 0.0000004917 0.0000000000
|
|
1 1 2 3 0.0000000000 0.0000000000
|
|
1 1 3 3 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000004917 0.0000000000
|
|
2 1 2 1 0.0000009835 0.0000000000
|
|
2 1 3 1 0.0000004917 0.0000000000
|
|
2 1 1 3 0.0000000000 0.0000000000
|
|
2 1 3 3 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000004917 0.0000000000
|
|
3 1 2 1 0.0000004917 0.0000000000
|
|
3 1 3 1 0.0000009835 0.0000000000
|
|
3 1 1 3 0.0000000000 0.0000000000
|
|
3 1 2 3 0.0000000000 0.0000000000
|
|
|
|
1 3 2 1 0.0000000000 0.0000000000
|
|
1 3 3 1 0.0000000000 0.0000000000
|
|
|
|
2 3 1 1 0.0000000000 0.0000000000
|
|
2 3 3 1 0.0000000000 0.0000000000
|
|
|
|
3 3 1 1 0.0000000000 0.0000000000
|
|
3 3 2 1 0.0000000000 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0000000341 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 -0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0000000341 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 -0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0000000341 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
8.324316E-07 8.324322E-07 8.324338E-07
|
|
Phonon energies in meV :
|
|
- 2.265162E-02 2.265163E-02 2.265168E-02
|
|
Phonon frequencies in cm-1 :
|
|
- 1.826976E-01 1.826977E-01 1.826981E-01
|
|
Phonon frequencies in Thz :
|
|
- 5.477137E-03 5.477140E-03 5.477151E-03
|
|
Phonon energies in Kelvin :
|
|
- 2.628608E-01 2.628610E-01 2.628615E-01
|
|
|
|
================================================================================
|
|
== DATASET 6 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 6, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t26o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t26o_DS6_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 1.00000 0.00000), residuals and eigenvalues=
|
|
3.26E-25 2.68E-23 8.51E-24 6.63E-24
|
|
-6.0635E-02 4.1706E-01 6.9457E-01 6.9457E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 6, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.686E-23, diffor: 0.000E+00, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.482E-25; max= 26.860E-24
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS6_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 1.0000 0.0000 (reduced coord)
|
|
-0.06064 0.41706 0.69457 0.69457
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 1.0000 0.0000 (reduced coord)
|
|
-1.64997 11.34878 18.90008 18.90008
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 7 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 7, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 6.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.5000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 2.88766
|
|
|
|
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= 5.211616 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 2 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.500000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 16 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 7, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.547750352363 -1.273E+00 2.022E-02 5.214E+03
|
|
ETOT 2 1.5203668140141 -1.303E+01 1.802E-03 5.617E-01
|
|
ETOT 3 1.5188189188856 -1.548E-03 1.490E-06 1.008E-02
|
|
ETOT 4 1.5187999266249 -1.899E-05 2.630E-08 8.095E-05
|
|
ETOT 5 1.5187997297109 -1.969E-07 3.860E-10 3.605E-07
|
|
ETOT 6 1.5187997290001 -7.108E-10 1.042E-12 3.247E-10
|
|
ETOT 7 1.5187997289996 -5.080E-13 1.806E-15 1.676E-12
|
|
|
|
At SCF step 7 vres2 = 1.68E-12 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 30.174E-17; max= 18.058E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.92494277E+00 eigvalue= -9.58930736E-01 local= -3.76741079E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.49227762E+01 Hartree= 6.80233369E+00 xc= -1.99016285E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.24037618E+00 enl0= 3.05102966E+00 enl1= -3.68157965E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.43021779E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 1.24869236E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1518799729E+01 Ha. Also 2DEtotal= 0.413286424323E+02 eV
|
|
(2DErelax= -1.4302177887E+01 Ha. 2DEnonrelax= 1.5820977616E+01 Ha)
|
|
( non-var. 2DEtotal : 1.5187997107E+00 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.5187997107 0.0000000000
|
|
1 1 2 1 1.4203960246 0.0000000000
|
|
1 1 3 1 0.0984036861 0.0000000000
|
|
|
|
2 1 1 1 1.4203960246 0.0000000000
|
|
2 1 2 1 1.5187997107 0.0000000000
|
|
2 1 3 1 0.0984036861 0.0000000000
|
|
|
|
3 1 1 1 0.0984036861 0.0000000000
|
|
3 1 2 1 0.0984036861 0.0000000000
|
|
3 1 3 1 0.1968073721 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0068146597 0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0068146597 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0983653757 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.723764E-04 3.723764E-04 1.414755E-03
|
|
Phonon energies in meV :
|
|
- 1.013288E+01 1.013288E+01 3.849743E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.172716E+01 8.172716E+01 3.105028E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.450119E+00 2.450119E+00 9.308638E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.175870E+02 1.175870E+02 4.467436E+02
|
|
|
|
================================================================================
|
|
== DATASET 8 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 8, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t26o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t26o_DS8_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 0.50000 0.00000), residuals and eigenvalues=
|
|
3.20E-24 1.20E-24 1.52E-23 1.00E-23
|
|
9.7723E-02 2.5758E-01 4.2429E-01 5.4086E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 8, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.686E-23, diffor: 0.000E+00, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.482E-25; max= 26.860E-24
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS8_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
0.09772 0.25758 0.42429 0.54086
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 0.5000 0.0000 (reduced coord)
|
|
2.65916 7.00917 11.54552 14.71761
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 9 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 9, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 8.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 2.88174
|
|
|
|
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= 5.190257 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 2 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 20 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 52.291416140537 3.047E+01 4.539E-02 2.523E+04
|
|
ETOT 2 2.0196010091006 -5.027E+01 1.040E-02 1.148E+02
|
|
ETOT 3 1.7820112275088 -2.376E-01 4.480E-05 1.027E-01
|
|
ETOT 4 1.7817773441957 -2.339E-04 2.502E-07 5.356E-05
|
|
ETOT 5 1.7817772187893 -1.254E-07 1.649E-10 2.664E-07
|
|
ETOT 6 1.7817772181220 -6.673E-10 8.506E-13 2.761E-09
|
|
ETOT 7 1.7817772181166 -5.461E-12 8.212E-16 1.630E-11
|
|
|
|
At SCF step 7 vres2 = 1.63E-11 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.241E-17; max= 82.116E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 8.83458367E+00 eigvalue= -1.25208391E+00 local= -4.33380080E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -3.47889026E+01 Hartree= 1.17221949E+01 xc= -2.24881904E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.85890553E+00 enl0= 3.45430496E+00 enl1= -5.28166923E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.00352866E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 1.84830098E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1781777218E+01 Ha. Also 2DEtotal= 0.484846238352E+02 eV
|
|
(2DErelax= -2.0035286623E+01 Ha. 2DEnonrelax= 2.1817063841E+01 Ha)
|
|
( non-var. 2DEtotal : 1.7817779011E+00 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.000000 0.000000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 9, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 0.25740837914633 -4.435E+00 3.398E-03 7.634E+00
|
|
ETOT 2 0.22641128228394 -3.100E-02 2.199E-05 1.102E-01
|
|
ETOT 3 0.22604314234374 -3.681E-04 1.244E-07 1.249E-04
|
|
ETOT 4 0.22604293293142 -2.094E-07 2.754E-10 2.971E-07
|
|
ETOT 5 0.22604293219147 -7.399E-10 1.381E-12 1.096E-09
|
|
ETOT 6 0.22604293218818 -3.292E-12 5.233E-15 4.081E-12
|
|
|
|
At SCF step 6 vres2 = 4.08E-12 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 10.952E-16; max= 52.331E-16
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 4.49601563E+00 eigvalue= -4.52027066E-01 local= -1.87767547E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = 1.10719069E+00 Hartree= 5.02149171E-01 xc= -4.79147191E-01
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 7.63766824E-01 enl0= 1.51355712E+00 enl1= -1.00404688E+01
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -4.46663911E+00
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 1.35862801E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.2260429322E+00 Ha. Also 2DEtotal= 0.615094099661E+01 eV
|
|
(2DErelax= -4.4666391125E+00 Ha. 2DEnonrelax= 4.6926820447E+00 Ha)
|
|
( non-var. 2DEtotal : 2.2604297599E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 1.7817779210 0.0000000000
|
|
1 1 2 1 0.1130214880 0.0000000000
|
|
1 1 3 1 0.1130214880 0.0000000000
|
|
|
|
2 1 1 1 0.1130214880 0.0000000000
|
|
2 1 2 1 0.2260429760 0.0000000000
|
|
2 1 3 1 0.1130214880 0.0000000000
|
|
|
|
3 1 1 1 0.1130214880 0.0000000000
|
|
3 1 2 1 0.1130214880 0.0000000000
|
|
3 1 3 1 0.2260429760 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0347614421 0.0000000000
|
|
1 1 2 1 -0.0269344693 -0.0000000000
|
|
1 1 3 1 -0.0269344693 -0.0000000000
|
|
|
|
2 1 1 1 -0.0269344693 -0.0000000000
|
|
2 1 2 1 0.0347614421 0.0000000000
|
|
2 1 3 1 0.0269344693 0.0000000000
|
|
|
|
3 1 1 1 -0.0269344693 -0.0000000000
|
|
3 1 2 1 0.0269344693 0.0000000000
|
|
3 1 3 1 0.0347614421 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.990772E-04 3.990772E-04 1.342924E-03
|
|
Phonon energies in meV :
|
|
- 1.085944E+01 1.085944E+01 3.654281E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.758732E+01 8.758732E+01 2.947377E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.625802E+00 2.625802E+00 8.836013E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.260185E+02 1.260185E+02 4.240612E+02
|
|
|
|
================================================================================
|
|
== DATASET 10 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 10, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t26o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t26o_DS10_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 0.75000 0.25000), residuals and eigenvalues=
|
|
3.21E-24 1.20E-24 1.52E-23 1.00E-23
|
|
9.7723E-02 2.5758E-01 4.2429E-01 5.4086E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 10, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.686E-23, diffor: 0.000E+00, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.482E-25; max= 26.860E-24
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS10_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 0.7500 0.2500 (reduced coord)
|
|
0.09772 0.25758 0.42429 0.54086
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 0.7500 0.2500 (reduced coord)
|
|
2.65916 7.00917 11.54552 14.71761
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 10.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 0.2500 0.2500 ngfft= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 2.87580
|
|
|
|
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= 5.168898 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.250000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
Found 4 symmetries that leave the perturbation invariant.
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 10 .
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 300.73768440072 2.758E+02 5.640E-02 1.915E+05
|
|
ETOT 2 70.750232262000 -2.300E+02 3.444E-02 4.468E+04
|
|
ETOT 3 0.63155612736658 -7.012E+01 3.430E-03 1.400E+00
|
|
ETOT 4 0.62893330039201 -2.623E-03 1.002E-06 1.085E-02
|
|
ETOT 5 0.62891435910801 -1.894E-05 1.072E-08 6.525E-06
|
|
ETOT 6 0.62891434326810 -1.584E-08 3.891E-12 1.988E-08
|
|
ETOT 7 0.62891434323286 -3.525E-11 3.716E-14 6.991E-11
|
|
|
|
At SCF step 7 vres2 = 6.99E-11 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 61.272E-16; max= 37.162E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.92288770E+00 eigvalue= -1.07501705E+00 local= -3.99011249E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -4.49482596E+01 Hartree= 1.70417139E+01 xc= -2.52828427E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.65606287E+00 enl0= 3.28483494E+00 enl1= -3.67590915E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -2.43120831E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 2.16069435E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.6289143432E+00 Ha. Also 2DEtotal= 0.171136296088E+02 eV
|
|
(2DErelax= -2.4312083149E+01 Ha. 2DEnonrelax= 2.4940997492E+01 Ha)
|
|
( non-var. 2DEtotal : 6.2891311651E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 0.250000 0.250000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 11, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 77.041178789004 6.458E+01 3.878E-02 4.826E+04
|
|
ETOT 2 18.334270573024 -5.871E+01 1.268E-02 1.117E+04
|
|
ETOT 3 0.80521501099478 -1.753E+01 8.956E-04 1.783E+00
|
|
ETOT 4 0.80206787597586 -3.147E-03 9.810E-07 4.374E-03
|
|
ETOT 5 0.80206005530259 -7.821E-06 5.418E-09 3.411E-06
|
|
ETOT 6 0.80206004815099 -7.152E-09 7.210E-12 1.852E-08
|
|
ETOT 7 0.80206004811732 -3.368E-11 2.777E-14 5.026E-11
|
|
|
|
At SCF step 7 vres2 = 5.03E-11 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 29.040E-16; max= 27.771E-15
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.33687264E+00 eigvalue= -7.71379882E-01 local= -2.89153238E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -1.56315064E+01 Hartree= 5.93208475E+00 xc= -1.35002523E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.07070344E+00 enl0= 2.33362071E+00 enl1= -7.68918021E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.16603426E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 9.12834857E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.8020600481E+00 Ha. Also 2DEtotal= 0.218251638481E+02 eV
|
|
(2DErelax= -1.1660342561E+01 Ha. 2DEnonrelax= 1.2462402609E+01 Ha)
|
|
( non-var. 2DEtotal : 8.0205930056E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.6289131165 0.0000000000
|
|
1 1 2 1 0.3144565583 0.0000000000
|
|
1 1 3 1 0.3144565583 0.0000000000
|
|
|
|
2 1 1 1 0.3144565583 0.0000000000
|
|
2 1 2 1 0.8020593129 0.0000000000
|
|
2 1 3 1 0.6001555185 -0.0000000000
|
|
|
|
3 1 1 1 0.3144565583 0.0000000000
|
|
3 1 2 1 0.6001555185 -0.0000000000
|
|
3 1 3 1 0.8020593129 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0376647601 -0.0000000000
|
|
1 1 2 1 0.0000000000 0.0000000000
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 0.0000000000
|
|
2 1 2 1 0.0178795136 0.0000000000
|
|
2 1 3 1 0.0038972564 -0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0038972564 -0.0000000000
|
|
3 1 3 1 0.0178795136 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
5.333946E-04 6.656666E-04 8.754425E-04
|
|
Phonon energies in meV :
|
|
- 1.451441E+01 1.811371E+01 2.382200E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.170666E+02 1.460969E+02 1.921374E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.509568E+00 4.379876E+00 5.760135E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.684325E+02 2.102006E+02 2.764425E+02
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+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= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 3.13724
|
|
|
|
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= 6.151415 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t26o_DS2_WFK
|
|
|
|
================================================================================
|
|
prteigrs : about to open file t26o_DS12_EIG
|
|
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
|
|
3.27E-25 2.68E-23 9.81E-23 8.94E-24
|
|
-6.0635E-02 4.1706E-01 6.9457E-01 6.9457E-01
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 12, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 3.8000000, 3.8000000, ]
|
|
- [ 3.8000000, 0.0000000, 3.8000000, ]
|
|
- [ 3.8000000, 3.8000000, 0.0000000, ]
|
|
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.0974400E+02
|
|
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 2.686E-23, diffor: 0.000E+00, }
|
|
etotal : -2.07028738E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.68859112E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 0.85350685
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 50.482E-25; max= 26.860E-24
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
|
|
= 4.021746785284 4.021746785284 4.021746785284 angstroms
|
|
prteigrs : about to open file t26o_DS12_EIG
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-0.06064 0.41706 0.69457 0.69457
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues ( eV ) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= 0.2500 0.2500 0.2500 (reduced coord)
|
|
-1.64997 11.34878 18.90008 18.90008
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
================================================================================
|
|
== DATASET 13 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 13, }
|
|
dimensions: {natom: 1, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 22, }
|
|
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
|
|
meta: {optdriver: 1, rfphon: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 12.
|
|
|
|
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
|
|
|
|
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 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
|
|
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
|
|
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
|
|
Unit cell volume ucvol= 1.0974400E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
setup1 : take into account q-point for computing boxcut.
|
|
|
|
getcut: wavevector= 0.5000 -0.2500 0.2500 ngfft= 12 12 12
|
|
ecut(hartree)= 2.500 => boxcut(ratio)= 2.89357
|
|
|
|
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= 5.232975 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
==> initialize data related to q vector <==
|
|
|
|
The list of irreducible perturbations for this q vector is:
|
|
1) idir= 1 ipert= 1
|
|
2) idir= 2 ipert= 1
|
|
|
|
================================================================================
|
|
|
|
The perturbation idir= 3 ipert= 1 is
|
|
symmetric of a previously calculated perturbation.
|
|
So, its SCF calculation is not needed.
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 -0.250000 0.250000
|
|
Perturbation : displacement of atom 1 along direction 1
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 21.504637915845 6.383E+00 2.671E-02 6.223E+03
|
|
ETOT 2 1.1959770191512 -2.031E+01 6.528E-03 3.150E+02
|
|
ETOT 3 0.11141149345732 -1.085E+00 2.022E-04 1.692E-02
|
|
ETOT 4 0.11138662786411 -2.487E-05 2.520E-08 3.251E-05
|
|
ETOT 5 0.11138655297748 -7.489E-08 9.114E-11 9.638E-08
|
|
ETOT 6 0.11138655277036 -2.071E-10 2.671E-13 2.080E-10
|
|
ETOT 7 0.11138655276996 -4.032E-13 5.264E-16 8.821E-13
|
|
|
|
At SCF step 7 vres2 = 8.82E-13 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 15.621E-17; max= 52.642E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 7.20900263E+00 eigvalue= -8.66165390E-01 local= -3.51021938E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.76592009E+01 Hartree= 8.31733693E+00 xc= -2.45391208E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 3.40724083E+00 enl0= 2.90653918E+00 enl1= -2.36044434E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.50098225E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 1.17871550E+01
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.1113865528E+00 Ha. Also 2DEtotal= 0.303098224427E+01 eV
|
|
(2DErelax= -1.5009822532E+01 Ha. 2DEnonrelax= 1.5121209084E+01 Ha)
|
|
( non-var. 2DEtotal : 1.1138645745E-01 Ha)
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Perturbation wavevector (in red.coord.) 0.500000 -0.250000 0.250000
|
|
Perturbation : displacement of atom 1 along direction 2
|
|
The set of symmetries contains only one element for this perturbation.
|
|
symkpt : not enough symmetry to change the number of k points.
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
dfpt_looppert : total number of electrons, from k and k+q
|
|
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
|
|
Initialisation of the first-order wave-functions :
|
|
ireadwf= 0
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 13, }
|
|
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
|
|
tolerances: {tolvrs: 1.00E-10, }
|
|
...
|
|
|
|
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
|
|
-ETOT 1 14.654094246131 2.332E+00 1.122E-02 4.192E+03
|
|
ETOT 2 1.0202084835283 -1.363E+01 1.133E-02 1.702E+02
|
|
ETOT 3 0.43501150253011 -5.852E-01 3.738E-04 1.614E-01
|
|
ETOT 4 0.43447422018990 -5.373E-04 3.221E-07 2.899E-03
|
|
ETOT 5 0.43446699674551 -7.223E-06 4.385E-09 3.691E-06
|
|
ETOT 6 0.43446698835359 -8.392E-09 1.086E-11 1.411E-08
|
|
ETOT 7 0.43446698832233 -3.126E-11 2.769E-14 3.006E-10
|
|
ETOT 8 0.43446698832154 -7.851E-13 3.044E-16 8.201E-13
|
|
|
|
At SCF step 8 vres2 = 8.20E-13 < tolvrs= 1.00E-10 =>converged.
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 52.963E-18; max= 30.444E-17
|
|
|
|
Thirteen components of 2nd-order total energy (hartree) are
|
|
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
|
|
kin0= 6.53372506E+00 eigvalue= -7.63672612E-01 local= -3.03941812E+00
|
|
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
|
|
loc psp = -2.03148696E+01 Hartree= 6.03288990E+00 xc= -1.83406806E+00
|
|
note that "loc psp" includes a xc core correction that could be resolved
|
|
7,8,9: eventually, occupation + non-local contributions
|
|
edocc= 2.49487921E+00 enl0= 2.46290265E+00 enl1= -3.45960633E+00
|
|
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
|
|
erelax= -1.18872379E+01
|
|
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
|
|
fr.local= -3.00509626E+00 fr.nonlo= 6.33915029E+00 Ewald= 8.98765084E+00
|
|
13,14 Frozen wf xc core corrections (1) and (2)
|
|
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
|
|
Resulting in :
|
|
2DEtotal= 0.4344669883E+00 Ha. Also 2DEtotal= 0.118224479937E+02 eV
|
|
(2DErelax= -1.1887237884E+01 Ha. 2DEnonrelax= 1.2321704872E+01 Ha)
|
|
( non-var. 2DEtotal : 4.3446691385E-01 Ha)
|
|
|
|
================================================================================
|
|
|
|
---- first-order wavefunction calculations are completed ----
|
|
|
|
|
|
==> Compute Derivative Database <==
|
|
|
|
2nd-order matrix (non-cartesian coordinates, masses not included,
|
|
asr not included )
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.1113864633 0.0000000000
|
|
1 1 2 1 0.0556932317 0.0000000000
|
|
1 1 3 1 0.0556932317 0.0000000000
|
|
|
|
2 1 1 1 0.0556932317 0.0000000000
|
|
2 1 2 1 0.4344669050 0.0000000000
|
|
2 1 3 1 0.3787736733 0.0000000000
|
|
|
|
3 1 1 1 0.0556932317 0.0000000000
|
|
3 1 2 1 0.3787736733 0.0000000000
|
|
3 1 3 1 0.4344669050 0.0000000000
|
|
|
|
|
|
Dynamical matrix, in cartesian coordinates,
|
|
if specified in the inputs, asr has been imposed
|
|
j1 j2 matrix element
|
|
dir pert dir pert real part imaginary part
|
|
|
|
1 1 1 1 0.0262308638 0.0000000000
|
|
1 1 2 1 0.0000000000 -0.0000000000
|
|
1 1 3 1 0.0000000000 -0.0000000000
|
|
|
|
2 1 1 1 0.0000000000 -0.0000000000
|
|
2 1 2 1 0.0038568720 0.0000000000
|
|
2 1 3 1 0.0000000000 0.0000000000
|
|
|
|
3 1 1 1 0.0000000000 -0.0000000000
|
|
3 1 2 1 0.0000000000 0.0000000000
|
|
3 1 3 1 0.0038568720 0.0000000000
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 -0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
2.801416E-04 2.801416E-04 7.305775E-04
|
|
Phonon energies in meV :
|
|
- 7.623041E+00 7.623041E+00 1.988003E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 6.148398E+01 6.148398E+01 1.603432E+02
|
|
Phonon frequencies in Thz :
|
|
- 1.843243E+00 1.843243E+00 4.806969E+00
|
|
Phonon energies in Kelvin :
|
|
- 8.846162E+01 8.846162E+01 2.306979E+02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
|
|
amu 2.69600000E+01
|
|
asr 0
|
|
chneut 0
|
|
ecut 2.50000000E+00 Hartree
|
|
enunit 2
|
|
etotal1 -2.0702873765E+00
|
|
etotal4 2.1145572035E-01
|
|
etotal5 1.0191757340E-06
|
|
etotal7 1.5187997290E+00
|
|
etotal9 2.2604293219E-01
|
|
etotal11 8.0206004812E-01
|
|
etotal13 4.3446698832E-01
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getden1 0
|
|
getden2 1
|
|
getden3 1
|
|
getden4 1
|
|
getden5 1
|
|
getden6 1
|
|
getden7 1
|
|
getden8 1
|
|
getden9 1
|
|
getden10 1
|
|
getden11 1
|
|
getden12 1
|
|
getden13 1
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 2
|
|
getwfk4 2
|
|
getwfk5 2
|
|
getwfk6 2
|
|
getwfk7 2
|
|
getwfk8 2
|
|
getwfk9 2
|
|
getwfk10 2
|
|
getwfk11 2
|
|
getwfk12 2
|
|
getwfk13 2
|
|
getwfq1 0
|
|
getwfq2 0
|
|
getwfq3 0
|
|
getwfq4 3
|
|
getwfq5 0
|
|
getwfq6 0
|
|
getwfq7 6
|
|
getwfq8 0
|
|
getwfq9 8
|
|
getwfq10 0
|
|
getwfq11 10
|
|
getwfq12 0
|
|
getwfq13 12
|
|
iscf1 7
|
|
iscf2 -2
|
|
iscf3 -2
|
|
iscf4 7
|
|
iscf5 7
|
|
iscf6 -2
|
|
iscf7 7
|
|
iscf8 -2
|
|
iscf9 7
|
|
iscf10 -2
|
|
iscf11 7
|
|
iscf12 -2
|
|
iscf13 7
|
|
jdtset 1 2 3 4 5 6 7 8 9 10
|
|
11 12 13
|
|
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt4 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt5 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt6 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt7 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt8 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt9 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt10 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt1 1
|
|
kptopt2 3
|
|
kptopt3 3
|
|
kptopt4 3
|
|
kptopt5 3
|
|
kptopt6 3
|
|
kptopt7 3
|
|
kptopt8 3
|
|
kptopt9 3
|
|
kptopt10 3
|
|
kptopt11 3
|
|
kptopt12 3
|
|
kptopt13 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.52000000E+01
|
|
P mkmem1 2
|
|
P mkmem2 32
|
|
P mkmem3 32
|
|
P mkmem4 32
|
|
P mkmem5 32
|
|
P mkmem6 32
|
|
P mkmem7 32
|
|
P mkmem8 32
|
|
P mkmem9 32
|
|
P mkmem10 32
|
|
P mkmem11 32
|
|
P mkmem12 32
|
|
P mkmem13 32
|
|
P mkqmem1 2
|
|
P mkqmem2 32
|
|
P mkqmem3 32
|
|
P mkqmem4 32
|
|
P mkqmem5 32
|
|
P mkqmem6 32
|
|
P mkqmem7 32
|
|
P mkqmem8 32
|
|
P mkqmem9 32
|
|
P mkqmem10 32
|
|
P mkqmem11 32
|
|
P mkqmem12 32
|
|
P mkqmem13 32
|
|
P mk1mem1 2
|
|
P mk1mem2 32
|
|
P mk1mem3 32
|
|
P mk1mem4 32
|
|
P mk1mem5 32
|
|
P mk1mem6 32
|
|
P mk1mem7 32
|
|
P mk1mem8 32
|
|
P mk1mem9 32
|
|
P mk1mem10 32
|
|
P mk1mem11 32
|
|
P mk1mem12 32
|
|
P mk1mem13 32
|
|
natom 1
|
|
nband1 4
|
|
nband2 4
|
|
nband3 4
|
|
nband4 4
|
|
nband5 4
|
|
nband6 4
|
|
nband7 4
|
|
nband8 4
|
|
nband9 4
|
|
nband10 4
|
|
nband11 4
|
|
nband12 4
|
|
nband13 4
|
|
nbdbuf 2
|
|
ndtset 13
|
|
ngfft 12 12 12
|
|
nkpt1 2
|
|
nkpt2 32
|
|
nkpt3 32
|
|
nkpt4 32
|
|
nkpt5 32
|
|
nkpt6 32
|
|
nkpt7 32
|
|
nkpt8 32
|
|
nkpt9 32
|
|
nkpt10 32
|
|
nkpt11 32
|
|
nkpt12 32
|
|
nkpt13 32
|
|
nqpt1 0
|
|
nqpt2 0
|
|
nqpt3 1
|
|
nqpt4 1
|
|
nqpt5 1
|
|
nqpt6 1
|
|
nqpt7 1
|
|
nqpt8 1
|
|
nqpt9 1
|
|
nqpt10 1
|
|
nqpt11 1
|
|
nqpt12 1
|
|
nqpt13 1
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occ4 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occ5 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occ7 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occ9 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occ11 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occ13 2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 1.333332 0.000001 0.000000
|
|
2.000000 0.000002 0.000000 0.000000
|
|
occopt 4
|
|
optdriver1 0
|
|
optdriver2 0
|
|
optdriver3 0
|
|
optdriver4 1
|
|
optdriver5 1
|
|
optdriver6 0
|
|
optdriver7 1
|
|
optdriver8 0
|
|
optdriver9 1
|
|
optdriver10 0
|
|
optdriver11 1
|
|
optdriver12 0
|
|
optdriver13 1
|
|
prtpot1 0
|
|
prtpot2 0
|
|
prtpot3 0
|
|
prtpot4 1
|
|
prtpot5 1
|
|
prtpot6 0
|
|
prtpot7 1
|
|
prtpot8 0
|
|
prtpot9 1
|
|
prtpot10 0
|
|
prtpot11 1
|
|
prtpot12 0
|
|
prtpot13 1
|
|
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt3 2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
qpt4 2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt7 5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
qpt8 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
qpt10 5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
qpt11 5.00000000E-01 2.50000000E-01 2.50000000E-01
|
|
qpt12 5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
qpt13 5.00000000E-01 -2.50000000E-01 2.50000000E-01
|
|
rfphon1 0
|
|
rfphon2 0
|
|
rfphon3 0
|
|
rfphon4 1
|
|
rfphon5 1
|
|
rfphon6 0
|
|
rfphon7 1
|
|
rfphon8 0
|
|
rfphon9 1
|
|
rfphon10 0
|
|
rfphon11 1
|
|
rfphon12 0
|
|
rfphon13 1
|
|
rprim 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
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 225
|
|
strten1 2.2214823626E-04 2.2214823626E-04 2.2214823626E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tolvrs1 1.00000000E-13
|
|
tolvrs2 0.00000000E+00
|
|
tolvrs3 0.00000000E+00
|
|
tolvrs4 1.00000000E-10
|
|
tolvrs5 1.00000000E-10
|
|
tolvrs6 0.00000000E+00
|
|
tolvrs7 1.00000000E-10
|
|
tolvrs8 0.00000000E+00
|
|
tolvrs9 1.00000000E-10
|
|
tolvrs10 0.00000000E+00
|
|
tolvrs11 1.00000000E-10
|
|
tolvrs12 0.00000000E+00
|
|
tolvrs13 1.00000000E-10
|
|
tolwfr1 0.00000000E+00
|
|
tolwfr2 1.00000000E-22
|
|
tolwfr3 1.00000000E-22
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
tolwfr6 1.00000000E-22
|
|
tolwfr7 0.00000000E+00
|
|
tolwfr8 1.00000000E-22
|
|
tolwfr9 0.00000000E+00
|
|
tolwfr10 1.00000000E-22
|
|
tolwfr11 0.00000000E+00
|
|
tolwfr12 1.00000000E-22
|
|
tolwfr13 0.00000000E+00
|
|
tsmear 4.00000000E-02 Hartree
|
|
typat 1
|
|
wtk1 0.75000 0.25000
|
|
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk3 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk4 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk5 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk6 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk7 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk8 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk9 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk10 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk11 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk12 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
wtk13 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
znucl 13.00000
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================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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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] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
|
|
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
|
|
-
|
|
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
|
|
- interatomic force constants from density-functional perturbation theory,
|
|
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
|
|
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
|
|
-
|
|
- [4] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
|
|
- using density-functional theory.
|
|
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
|
|
- Comment: Some pseudopotential generated using the FHI code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
|
|
-
|
|
- [5] 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
|
|
-
|
|
- [6] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.6 wall= 7.1
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|
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|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 44 WARNINGs and 79 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 2.6 wall= 7.1
|