mirror of https://github.com/abinit/abinit.git
2501 lines
124 KiB
Plaintext
2501 lines
124 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 19h07 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tgw1_2-tgw1_3-tgw1_4-tgw1_5/tgw1_5.abi
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- output file -> tgw1_5.abo
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- root for input files -> tgw1_5i
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- root for output files -> tgw1_5o
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DATASET 11 : space group Fd -3 m (#227); 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.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 12 : space group Fd -3 m (#227); 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 = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 21 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 21.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 22 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 22.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 31 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 31.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 32 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 32.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 41 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 41.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 42 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 42.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 51 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 51.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 52 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 52.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 61 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 61.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
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================================================================================
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DATASET 62 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 62.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
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lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 100 mffmem = 1 mkmem = 3
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mpw = 302 nfft = 8000 nkpt = 3
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================================================================================
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P This job should need less than 4.934 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
|
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_ WF disk file : 1.384 Mbytes ; DEN or POT disk file : 0.063 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 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
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amu 2.80855000E+01
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bdgw 4 5
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ecut 8.00000000E+00 Hartree
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ecuteps11 3.00000000E+00 Hartree
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ecuteps12 3.00000000E+00 Hartree
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ecuteps21 4.00000000E+00 Hartree
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ecuteps22 4.00000000E+00 Hartree
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ecuteps31 5.00000000E+00 Hartree
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ecuteps32 5.00000000E+00 Hartree
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ecuteps41 6.00000000E+00 Hartree
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ecuteps42 6.00000000E+00 Hartree
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ecuteps51 7.00000000E+00 Hartree
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ecuteps52 7.00000000E+00 Hartree
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ecuteps61 8.00000000E+00 Hartree
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ecuteps62 8.00000000E+00 Hartree
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ecutsigx 8.00000000E+00 Hartree
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ecutwfn 8.00000000E+00 Hartree
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- fftalg 512
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getscr11 0
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getscr12 -1
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getscr21 0
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getscr22 -1
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getscr31 0
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getscr32 -1
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getscr41 0
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getscr42 -1
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getscr51 0
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getscr52 -1
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getscr61 0
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getscr62 -1
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getwfk 2
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istwfk 1 1 1
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ixc 11
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jdtset 11 12 21 22 31 32 41 42 51 52
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61 62
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlen 1.45098311E+01
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P mkmem 3
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natom 2
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nband 100
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ndtset 12
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ngfft 20 20 20
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nkpt 3
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nkptgw 1
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npweps11 59
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npweps12 59
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npweps21 113
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npweps22 113
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npweps31 137
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npweps32 137
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npweps41 169
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npweps42 169
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npweps51 259
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npweps52 259
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npweps61 283
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npweps62 283
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npwsigx 283
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npwwfn 283
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver11 3
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optdriver12 4
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optdriver21 3
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optdriver22 4
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optdriver31 3
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optdriver32 4
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optdriver41 3
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optdriver42 4
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optdriver51 3
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optdriver52 4
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optdriver61 3
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optdriver62 4
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ppmfrq 6.13713734E-01 Hartree
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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typat 1 1
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wtk 0.12500 0.50000 0.37500
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 11.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 12.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 21.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 22.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 31.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 32.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 41.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 42.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 51.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 52.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 61.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 62.
|
|
|
|
================================================================================
|
|
== DATASET 11 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 11, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.psp8
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pbe_std_psp8/Si.psp8
|
|
- Si ONCVPSP-3.2.3.1 r_core= 1.60303 1.72197 1.91712
|
|
- 14.00000 4.00000 170510 znucl, zion, pspdat
|
|
8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
|
|
nproj 2 2 2
|
|
extension_switch 1
|
|
pspatm : epsatm= 9.34321699
|
|
--- l ekb(1:nproj) -->
|
|
0 5.168965 0.829883
|
|
1 2.571282 0.578307
|
|
2 -2.427311 -0.488097
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
1.49491472E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -19.646 0.000 -0.025 -0.000 -0.025 -0.000 -0.025 0.000
|
|
-0.000 0.000 -7.719 0.000 -0.121 0.000 -0.121 -0.000 -0.121
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.587 0.000 -0.065 -0.000 -0.065 -0.000 -0.065 0.000
|
|
-0.000 0.000 -1.232 0.000 -0.116 0.000 -0.116 -0.000 -0.116
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 49.6678
|
|
dielectric constant without local fields = 56.9816
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 91.37 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.480 -2.509 4.494 -1.936 -3.721 -1.936 -3.721 -1.936 -3.721
|
|
0.000 -2.509 -4.494 -1.936 3.721 -1.936 3.721 -1.936 3.721
|
|
|
|
2 -2.509 -18.919 0.000 0.207 -0.000 0.207 -0.000 0.207 0.000
|
|
2.509 0.000 -6.703 -0.000 0.515 0.000 0.515 0.000 0.515
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.398 -1.030 0.576 -0.340 -0.756 -0.340 -0.756 -0.340 -0.756
|
|
0.000 -1.030 -0.576 -0.340 0.756 -0.340 0.756 -0.340 0.756
|
|
|
|
2 -1.030 -8.745 0.000 0.036 -0.000 0.036 -0.000 0.036 0.000
|
|
1.030 0.000 -0.910 -0.000 -0.015 0.000 -0.015 0.000 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 92.19 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -20.589 -4.715 -0.216 -0.216 -4.715 -0.216 -4.715 -4.715 -0.216
|
|
0.000 -4.715 0.216 -0.216 4.715 -0.216 4.715 -4.715 0.216
|
|
|
|
2 -4.715 -20.800 -0.000 0.320 0.000 0.321 0.000 -0.804 -0.000
|
|
4.715 0.000 -4.856 -0.000 1.541 -0.000 1.541 -0.000 -0.977
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.236 -0.999 -0.205 -0.205 -0.999 -0.205 -0.999 -0.999 -0.205
|
|
0.000 -0.999 0.205 -0.205 0.999 -0.205 0.999 -0.999 0.205
|
|
|
|
2 -0.999 -8.756 -0.000 -0.060 0.000 -0.060 0.000 0.121 -0.000
|
|
0.999 0.000 -0.716 -0.000 -0.007 -0.000 -0.007 -0.000 -0.026
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 92.13 [%]
|
|
|
|
================================================================================
|
|
== DATASET 12 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 12, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 11.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4432 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6196 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 283
|
|
number of plane-waves for SigmaC and W 59
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 3
|
|
number of q-points in IBZ 3
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 8
|
|
number of q-points in BZ 8
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 59
|
|
dimension of the eps^-1 matrix used 59
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of q-points in IBZ 3
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 12, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.443
|
|
QP_gap : 3.052
|
|
Delta_QP_KS: 0.609
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 4.665 -11.412 -13.527 1.899 0.786 -0.272 -11.582 -0.169 4.496
|
|
3 4.665 -11.412 -13.527 1.899 0.786 -0.272 -11.582 -0.169 4.496
|
|
4 4.665 -11.412 -13.527 1.899 0.786 -0.272 -11.582 -0.169 4.496
|
|
5 7.108 -9.962 -4.945 -4.462 0.791 -0.264 -9.523 0.440 7.548
|
|
6 7.108 -9.962 -4.945 -4.462 0.791 -0.264 -9.523 0.440 7.548
|
|
7 7.108 -9.962 -4.945 -4.462 0.791 -0.264 -9.523 0.440 7.548
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 21 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 21, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -19.646 0.000 -0.025 -0.000 -0.025 -0.000 -0.025 0.000
|
|
-0.000 0.000 -7.719 0.000 -0.121 0.000 -0.121 -0.000 -0.121
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.587 0.000 -0.065 -0.000 -0.065 -0.000 -0.065 0.000
|
|
-0.000 0.000 -1.232 0.000 -0.116 0.000 -0.116 -0.000 -0.116
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 49.5790
|
|
dielectric constant without local fields = 56.9816
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 89.66 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.480 -2.509 4.494 -1.936 -3.721 -1.936 -3.721 -1.936 -3.721
|
|
0.000 -2.509 -4.494 -1.936 3.721 -1.936 3.721 -1.936 3.721
|
|
|
|
2 -2.509 -18.919 0.000 0.207 -0.000 0.207 -0.000 0.207 0.000
|
|
2.509 0.000 -6.703 -0.000 0.515 0.000 0.515 0.000 0.515
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.398 -1.030 0.576 -0.340 -0.756 -0.340 -0.756 -0.340 -0.756
|
|
0.000 -1.030 -0.576 -0.340 0.756 -0.340 0.756 -0.340 0.756
|
|
|
|
2 -1.030 -8.745 0.000 0.036 -0.000 0.036 -0.000 0.036 0.000
|
|
1.030 0.000 -0.910 -0.000 -0.015 0.000 -0.015 0.000 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.23 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -20.589 -4.715 -0.216 -0.216 -4.715 -0.216 -4.715 -4.715 -0.216
|
|
0.000 -4.715 0.216 -0.216 4.715 -0.216 4.715 -4.715 0.216
|
|
|
|
2 -4.715 -20.800 -0.000 0.320 0.000 0.321 0.000 -0.804 -0.000
|
|
4.715 0.000 -4.856 -0.000 1.541 -0.000 1.541 -0.000 -0.977
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.236 -0.999 -0.205 -0.205 -0.999 -0.205 -0.999 -0.999 -0.205
|
|
0.000 -0.999 0.205 -0.205 0.999 -0.205 0.999 -0.999 0.205
|
|
|
|
2 -0.999 -8.756 -0.000 -0.060 0.000 -0.060 0.000 0.121 -0.000
|
|
0.999 0.000 -0.716 -0.000 -0.007 -0.000 -0.007 -0.000 -0.026
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 91.17 [%]
|
|
|
|
================================================================================
|
|
== DATASET 22 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 22, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 21.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4432 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6196 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 283
|
|
number of plane-waves for SigmaC and W 113
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 3
|
|
number of q-points in IBZ 3
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 8
|
|
number of q-points in BZ 8
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 113
|
|
dimension of the eps^-1 matrix used 113
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of q-points in IBZ 3
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 22, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.443
|
|
QP_gap : 3.124
|
|
Delta_QP_KS: 0.681
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 4.665 -11.412 -13.527 1.755 0.784 -0.275 -11.694 -0.282 4.383
|
|
3 4.665 -11.412 -13.527 1.755 0.784 -0.275 -11.694 -0.282 4.383
|
|
4 4.665 -11.412 -13.527 1.755 0.784 -0.275 -11.694 -0.282 4.383
|
|
5 7.108 -9.962 -4.945 -4.513 0.791 -0.264 -9.563 0.400 7.508
|
|
6 7.108 -9.962 -4.945 -4.513 0.791 -0.264 -9.563 0.400 7.508
|
|
7 7.108 -9.962 -4.945 -4.513 0.791 -0.264 -9.563 0.400 7.508
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 31 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 31, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -19.646 0.000 -0.025 -0.000 -0.025 -0.000 -0.025 0.000
|
|
-0.000 0.000 -7.719 0.000 -0.121 0.000 -0.121 -0.000 -0.121
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.587 0.000 -0.065 -0.000 -0.065 -0.000 -0.065 0.000
|
|
-0.000 0.000 -1.232 0.000 -0.116 0.000 -0.116 -0.000 -0.116
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 49.5776
|
|
dielectric constant without local fields = 56.9816
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 89.32 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.480 -2.509 4.494 -1.936 -3.721 -1.936 -3.721 -1.936 -3.721
|
|
0.000 -2.509 -4.494 -1.936 3.721 -1.936 3.721 -1.936 3.721
|
|
|
|
2 -2.509 -18.919 0.000 0.207 -0.000 0.207 -0.000 0.207 0.000
|
|
2.509 0.000 -6.703 -0.000 0.515 0.000 0.515 0.000 0.515
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.398 -1.030 0.576 -0.340 -0.756 -0.340 -0.756 -0.340 -0.756
|
|
0.000 -1.030 -0.576 -0.340 0.756 -0.340 0.756 -0.340 0.756
|
|
|
|
2 -1.030 -8.745 0.000 0.036 -0.000 0.036 -0.000 0.036 0.000
|
|
1.030 0.000 -0.910 -0.000 -0.015 0.000 -0.015 0.000 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 91.00 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -20.589 -4.715 -0.216 -0.216 -4.715 -0.216 -4.715 -4.715 -0.216
|
|
0.000 -4.715 0.216 -0.216 4.715 -0.216 4.715 -4.715 0.216
|
|
|
|
2 -4.715 -20.800 -0.000 0.320 0.000 0.321 0.000 -0.804 -0.000
|
|
4.715 0.000 -4.856 -0.000 1.541 -0.000 1.541 -0.000 -0.977
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.236 -0.999 -0.205 -0.205 -0.999 -0.205 -0.999 -0.999 -0.205
|
|
0.000 -0.999 0.205 -0.205 0.999 -0.205 0.999 -0.999 0.205
|
|
|
|
2 -0.999 -8.756 -0.000 -0.060 0.000 -0.060 0.000 0.121 -0.000
|
|
0.999 0.000 -0.716 -0.000 -0.007 -0.000 -0.007 -0.000 -0.026
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 90.92 [%]
|
|
|
|
================================================================================
|
|
== DATASET 32 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 32, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 31.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4432 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6196 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 283
|
|
number of plane-waves for SigmaC and W 137
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 3
|
|
number of q-points in IBZ 3
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 8
|
|
number of q-points in BZ 8
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 137
|
|
dimension of the eps^-1 matrix used 137
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of q-points in IBZ 3
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 32, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.443
|
|
QP_gap : 3.141
|
|
Delta_QP_KS: 0.698
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 4.665 -11.412 -13.527 1.728 0.784 -0.276 -11.715 -0.303 4.362
|
|
3 4.665 -11.412 -13.527 1.728 0.784 -0.276 -11.715 -0.303 4.362
|
|
4 4.665 -11.412 -13.527 1.728 0.784 -0.276 -11.715 -0.303 4.362
|
|
5 7.108 -9.962 -4.945 -4.518 0.791 -0.264 -9.567 0.395 7.504
|
|
6 7.108 -9.962 -4.945 -4.518 0.791 -0.264 -9.567 0.395 7.504
|
|
7 7.108 -9.962 -4.945 -4.518 0.791 -0.264 -9.567 0.395 7.504
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 41 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 41, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -19.646 0.000 -0.025 -0.000 -0.025 -0.000 -0.025 0.000
|
|
-0.000 0.000 -7.719 0.000 -0.121 0.000 -0.121 -0.000 -0.121
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.587 0.000 -0.065 -0.000 -0.065 -0.000 -0.065 0.000
|
|
-0.000 0.000 -1.232 0.000 -0.116 0.000 -0.116 -0.000 -0.116
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 49.5723
|
|
dielectric constant without local fields = 56.9816
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 89.06 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
-0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
-0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.480 -2.509 4.494 -1.936 -3.721 -1.936 -3.721 -1.936 -3.721
|
|
0.000 -2.509 -4.494 -1.936 3.721 -1.936 3.721 -1.936 3.721
|
|
|
|
2 -2.509 -18.919 0.000 0.207 -0.000 0.207 -0.000 0.207 0.000
|
|
2.509 0.000 -6.703 -0.000 0.515 0.000 0.515 0.000 0.515
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.398 -1.030 0.576 -0.340 -0.756 -0.340 -0.756 -0.340 -0.756
|
|
0.000 -1.030 -0.576 -0.340 0.756 -0.340 0.756 -0.340 0.756
|
|
|
|
2 -1.030 -8.745 0.000 0.036 -0.000 0.036 -0.000 0.036 0.000
|
|
1.030 0.000 -0.910 -0.000 -0.015 0.000 -0.015 0.000 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 90.81 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -20.589 -4.715 -0.216 -0.216 -4.715 -0.216 -4.715 -4.715 -0.216
|
|
0.000 -4.715 0.216 -0.216 4.715 -0.216 4.715 -4.715 0.216
|
|
|
|
2 -4.715 -20.800 -0.000 0.320 0.000 0.321 0.000 -0.804 -0.000
|
|
4.715 0.000 -4.856 -0.000 1.541 -0.000 1.541 -0.000 -0.977
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.236 -0.999 -0.205 -0.205 -0.999 -0.205 -0.999 -0.999 -0.205
|
|
0.000 -0.999 0.205 -0.205 0.999 -0.205 0.999 -0.999 0.205
|
|
|
|
2 -0.999 -8.756 -0.000 -0.060 0.000 -0.060 0.000 0.121 -0.000
|
|
0.999 0.000 -0.716 -0.000 -0.007 -0.000 -0.007 -0.000 -0.026
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 90.71 [%]
|
|
|
|
================================================================================
|
|
== DATASET 42 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 42, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 41.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4432 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6196 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 283
|
|
number of plane-waves for SigmaC and W 169
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 3
|
|
number of q-points in IBZ 3
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 8
|
|
number of q-points in BZ 8
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 169
|
|
dimension of the eps^-1 matrix used 169
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of q-points in IBZ 3
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 42, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.443
|
|
QP_gap : 3.153
|
|
Delta_QP_KS: 0.709
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 4.665 -11.412 -13.527 1.708 0.784 -0.276 -11.731 -0.318 4.347
|
|
3 4.665 -11.412 -13.527 1.708 0.784 -0.276 -11.731 -0.318 4.347
|
|
4 4.665 -11.412 -13.527 1.708 0.784 -0.276 -11.731 -0.318 4.347
|
|
5 7.108 -9.962 -4.945 -4.523 0.791 -0.264 -9.571 0.391 7.499
|
|
6 7.108 -9.962 -4.945 -4.523 0.791 -0.264 -9.571 0.391 7.499
|
|
7 7.108 -9.962 -4.945 -4.523 0.791 -0.264 -9.571 0.391 7.499
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 51 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 51, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -19.646 0.000 -0.025 -0.000 -0.025 -0.000 -0.025 0.000
|
|
-0.000 0.000 -7.719 0.000 -0.121 0.000 -0.121 -0.000 -0.121
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.587 0.000 -0.065 -0.000 -0.065 -0.000 -0.065 0.000
|
|
-0.000 0.000 -1.232 0.000 -0.116 0.000 -0.116 -0.000 -0.116
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 49.5688
|
|
dielectric constant without local fields = 56.9816
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 88.91 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
-0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
-0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.480 -2.509 4.494 -1.936 -3.721 -1.936 -3.721 -1.936 -3.721
|
|
0.000 -2.509 -4.494 -1.936 3.721 -1.936 3.721 -1.936 3.721
|
|
|
|
2 -2.509 -18.919 0.000 0.207 -0.000 0.207 -0.000 0.207 0.000
|
|
2.509 0.000 -6.703 -0.000 0.515 0.000 0.515 0.000 0.515
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.398 -1.030 0.576 -0.340 -0.756 -0.340 -0.756 -0.340 -0.756
|
|
0.000 -1.030 -0.576 -0.340 0.756 -0.340 0.756 -0.340 0.756
|
|
|
|
2 -1.030 -8.745 0.000 0.036 -0.000 0.036 -0.000 0.036 0.000
|
|
1.030 0.000 -0.910 -0.000 -0.015 0.000 -0.015 0.000 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 90.66 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -20.589 -4.715 -0.216 -0.216 -4.715 -0.216 -4.715 -4.715 -0.216
|
|
0.000 -4.715 0.216 -0.216 4.715 -0.216 4.715 -4.715 0.216
|
|
|
|
2 -4.715 -20.800 -0.000 0.320 0.000 0.321 0.000 -0.804 -0.000
|
|
4.715 0.000 -4.856 -0.000 1.541 -0.000 1.541 -0.000 -0.977
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.236 -0.999 -0.205 -0.205 -0.999 -0.205 -0.999 -0.999 -0.205
|
|
0.000 -0.999 0.205 -0.205 0.999 -0.205 0.999 -0.999 0.205
|
|
|
|
2 -0.999 -8.756 -0.000 -0.060 0.000 -0.060 0.000 0.121 -0.000
|
|
0.999 0.000 -0.716 -0.000 -0.007 -0.000 -0.007 -0.000 -0.026
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 90.54 [%]
|
|
|
|
================================================================================
|
|
== DATASET 52 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 52, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 51.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4432 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6196 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 283
|
|
number of plane-waves for SigmaC and W 259
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 3
|
|
number of q-points in IBZ 3
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 8
|
|
number of q-points in BZ 8
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 259
|
|
dimension of the eps^-1 matrix used 259
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of q-points in IBZ 3
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 52, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.443
|
|
QP_gap : 3.159
|
|
Delta_QP_KS: 0.716
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 4.665 -11.412 -13.527 1.696 0.784 -0.276 -11.740 -0.328 4.338
|
|
3 4.665 -11.412 -13.527 1.696 0.784 -0.276 -11.740 -0.328 4.338
|
|
4 4.665 -11.412 -13.527 1.696 0.784 -0.276 -11.740 -0.328 4.338
|
|
5 7.108 -9.962 -4.945 -4.527 0.791 -0.264 -9.574 0.388 7.496
|
|
6 7.108 -9.962 -4.945 -4.527 0.791 -0.264 -9.574 0.388 7.496
|
|
7 7.108 -9.962 -4.945 -4.527 0.791 -0.264 -9.574 0.388 7.496
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 61 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 61, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 96
|
|
- Number of bands treated by each node ~96
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.670000E+01
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -19.646 0.000 -0.025 -0.000 -0.025 -0.000 -0.025 0.000
|
|
-0.000 0.000 -7.719 0.000 -0.121 0.000 -0.121 -0.000 -0.121
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -7.587 0.000 -0.065 -0.000 -0.065 -0.000 -0.065 0.000
|
|
-0.000 0.000 -1.232 0.000 -0.116 0.000 -0.116 -0.000 -0.116
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 49.5676
|
|
dielectric constant without local fields = 56.9816
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 88.90 [%]
|
|
Heads and wings of the symmetrical epsilon^-1(G,G')
|
|
|
|
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
-0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.020 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
-0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
-0.000 0.006 0.006 -0.017 -0.017 0.017 0.017 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.339 0.006 -0.006 -0.017 0.017 0.017 -0.017 -0.006 0.006
|
|
-0.000 -0.006 -0.006 0.017 0.017 -0.017 -0.017 0.006 0.006
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.480 -2.509 4.494 -1.936 -3.721 -1.936 -3.721 -1.936 -3.721
|
|
0.000 -2.509 -4.494 -1.936 3.721 -1.936 3.721 -1.936 3.721
|
|
|
|
2 -2.509 -18.919 0.000 0.207 -0.000 0.207 -0.000 0.207 0.000
|
|
2.509 0.000 -6.703 -0.000 0.515 0.000 0.515 0.000 0.515
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.398 -1.030 0.576 -0.340 -0.756 -0.340 -0.756 -0.340 -0.756
|
|
0.000 -1.030 -0.576 -0.340 0.756 -0.340 0.756 -0.340 0.756
|
|
|
|
2 -1.030 -8.745 0.000 0.036 -0.000 0.036 -0.000 0.036 0.000
|
|
1.030 0.000 -0.910 -0.000 -0.015 0.000 -0.015 0.000 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 90.65 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.]
|
|
--------------------------------------------------------------------------------
|
|
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -20.589 -4.715 -0.216 -0.216 -4.715 -0.216 -4.715 -4.715 -0.216
|
|
0.000 -4.715 0.216 -0.216 4.715 -0.216 4.715 -4.715 0.216
|
|
|
|
2 -4.715 -20.800 -0.000 0.320 0.000 0.321 0.000 -0.804 -0.000
|
|
4.715 0.000 -4.856 -0.000 1.541 -0.000 1.541 -0.000 -0.977
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.7000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.236 -0.999 -0.205 -0.205 -0.999 -0.205 -0.999 -0.999 -0.205
|
|
0.000 -0.999 0.205 -0.205 0.999 -0.205 0.999 -0.999 0.205
|
|
|
|
2 -0.999 -8.756 -0.000 -0.060 0.000 -0.060 0.000 0.121 -0.000
|
|
0.999 0.000 -0.716 -0.000 -0.007 -0.000 -0.007 -0.000 -0.026
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 90.52 [%]
|
|
|
|
================================================================================
|
|
== DATASET 62 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 62, }
|
|
dimensions: {natom: 2, nkpt: 3, mband: 100, nsppol: 1, nspinor: 1, nspden: 1, mpw: 302, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 61.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
|
|
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
|
|
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
|
|
Unit cell volume ucvol= 2.7001139E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 3
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
|
|
2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 8 points in the full Brillouin Zone.
|
|
|
|
|
|
setmesh: FFT mesh size selected = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029628
|
|
r_s = 2.0048
|
|
omega_plasma = 16.6039 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4432 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6196 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 283
|
|
number of plane-waves for SigmaC and W 283
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 3
|
|
number of q-points in IBZ 3
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 8
|
|
number of q-points in BZ 8
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 283
|
|
dimension of the eps^-1 matrix used 283
|
|
number of plane-waves for wavefunctions 283
|
|
number of bands 100
|
|
number of q-points in IBZ 3
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 62, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.443
|
|
QP_gap : 3.159
|
|
Delta_QP_KS: 0.716
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
2 4.665 -11.412 -13.527 1.695 0.784 -0.276 -11.741 -0.329 4.337
|
|
3 4.665 -11.412 -13.527 1.695 0.784 -0.276 -11.741 -0.329 4.337
|
|
4 4.665 -11.412 -13.527 1.695 0.784 -0.276 -11.741 -0.329 4.337
|
|
5 7.108 -9.962 -4.945 -4.527 0.791 -0.264 -9.575 0.388 7.496
|
|
6 7.108 -9.962 -4.945 -4.527 0.791 -0.264 -9.575 0.388 7.496
|
|
7 7.108 -9.962 -4.945 -4.527 0.791 -0.264 -9.575 0.388 7.496
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw 4 5
|
|
ecut 8.00000000E+00 Hartree
|
|
ecuteps11 3.00000000E+00 Hartree
|
|
ecuteps12 3.00000000E+00 Hartree
|
|
ecuteps21 4.00000000E+00 Hartree
|
|
ecuteps22 4.00000000E+00 Hartree
|
|
ecuteps31 5.00000000E+00 Hartree
|
|
ecuteps32 5.00000000E+00 Hartree
|
|
ecuteps41 6.00000000E+00 Hartree
|
|
ecuteps42 6.00000000E+00 Hartree
|
|
ecuteps51 7.00000000E+00 Hartree
|
|
ecuteps52 7.00000000E+00 Hartree
|
|
ecuteps61 8.00000000E+00 Hartree
|
|
ecuteps62 8.00000000E+00 Hartree
|
|
ecutsigx 8.00000000E+00 Hartree
|
|
ecutwfn 8.00000000E+00 Hartree
|
|
etotal11 0.0000000000E+00
|
|
etotal12 0.0000000000E+00
|
|
etotal21 0.0000000000E+00
|
|
etotal22 0.0000000000E+00
|
|
etotal31 0.0000000000E+00
|
|
etotal32 0.0000000000E+00
|
|
etotal41 0.0000000000E+00
|
|
etotal42 0.0000000000E+00
|
|
etotal51 0.0000000000E+00
|
|
etotal52 0.0000000000E+00
|
|
etotal61 0.0000000000E+00
|
|
etotal62 0.0000000000E+00
|
|
fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart51 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart61 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart62 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getscr11 0
|
|
getscr12 -1
|
|
getscr21 0
|
|
getscr22 -1
|
|
getscr31 0
|
|
getscr32 -1
|
|
getscr41 0
|
|
getscr42 -1
|
|
getscr51 0
|
|
getscr52 -1
|
|
getscr61 0
|
|
getscr62 -1
|
|
getwfk 2
|
|
istwfk 1 1 1
|
|
ixc 11
|
|
jdtset 11 12 21 22 31 32 41 42 51 52
|
|
61 62
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptrlatt 2 0 0 0 2 0 0 0 2
|
|
kptrlen 1.45098311E+01
|
|
P mkmem 3
|
|
natom 2
|
|
nband 100
|
|
ndtset 12
|
|
ngfft 20 20 20
|
|
nkpt 3
|
|
nkptgw 1
|
|
npweps11 59
|
|
npweps12 59
|
|
npweps21 113
|
|
npweps22 113
|
|
npweps31 137
|
|
npweps32 137
|
|
npweps41 169
|
|
npweps42 169
|
|
npweps51 259
|
|
npweps52 259
|
|
npweps61 283
|
|
npweps62 283
|
|
npwsigx 283
|
|
npwwfn 283
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver11 3
|
|
optdriver12 4
|
|
optdriver21 3
|
|
optdriver22 4
|
|
optdriver31 3
|
|
optdriver32 4
|
|
optdriver41 3
|
|
optdriver42 4
|
|
optdriver51 3
|
|
optdriver52 4
|
|
optdriver61 3
|
|
optdriver62 4
|
|
ppmfrq 6.13713734E-01 Hartree
|
|
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
|
|
spgroup 227
|
|
strten11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten41 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten42 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten51 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten52 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten61 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten62 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
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
typat 1 1
|
|
wtk 0.12500 0.50000 0.37500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 23.0 wall= 23.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 23 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 23.0 wall= 23.1
|