mirror of https://github.com/abinit/abinit.git
2043 lines
110 KiB
Plaintext
2043 lines
110 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 19h31 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t73_MPI4/t73.abi
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- output file -> t73_MPI4.abo
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- root for input files -> t73_MPI4i
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- root for output files -> t73_MPI4o
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DATASET 1 : 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 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 18 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 = 1
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- mband = 35 mffmem = 1 mkmem = 2
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mpw = 200 nfft = 5832 nkpt = 8
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================================================================================
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P This job should need less than 2.663 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.856 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 2 : 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 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 18 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 = 1
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- mband = 10 mffmem = 1 mkmem = 2
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mpw = 200 nfft = 5832 nkpt = 8
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================================================================================
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P This job should need less than 2.450 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 3 : 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 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 18 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 = 1
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- mband = 10 mffmem = 1 mkmem = 2
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mpw = 200 nfft = 5832 nkpt = 8
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================================================================================
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P This job should need less than 2.450 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 4 : 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 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 18 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 = 1
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- mband = 10 mffmem = 1 mkmem = 2
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mpw = 200 nfft = 5832 nkpt = 8
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================================================================================
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P This job should need less than 2.450 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
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================================================================================
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DATASET 5 : 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 5.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
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lnmax = 2 mgfft = 18 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 = 1
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- mband = 10 mffmem = 1 mkmem = 2
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mpw = 200 nfft = 5832 nkpt = 8
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================================================================================
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P This job should need less than 2.450 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.246 Mbytes ; DEN or POT disk file : 0.046 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 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
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amu 2.80855000E+01
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bdgw 1 8 1 8 1 8 1 8
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1 8 1 8 1 8 1 8
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ecut 6.00000000E+00 Hartree
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ecuteps 1.49923969E+00 Hartree
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ecutsigx 1.49923969E+00 Hartree
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ecutwfn1 0.00000000E+00 Hartree
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ecutwfn2 6.00000000E+00 Hartree
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ecutwfn3 6.00000000E+00 Hartree
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ecutwfn4 6.00000000E+00 Hartree
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ecutwfn5 6.00000000E+00 Hartree
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enunit 2
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- fftalg 512
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getqps1 0
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getqps2 0
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getqps3 0
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getqps4 3
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getqps5 3
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getscr1 0
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getscr2 0
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getscr3 2
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getscr4 0
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getscr5 4
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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getwfk5 1
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gwcalctyp1 0
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gwcalctyp2 28
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gwcalctyp3 28
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gwcalctyp4 28
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gwcalctyp5 28
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- gwpara 1
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gw_icutcoul1 6
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gw_icutcoul2 6
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gw_icutcoul3 3
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gw_icutcoul4 6
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gw_icutcoul5 3
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istwfk 1 0 1 0 0 0 1 0
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jdtset 1 2 3 4 5
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.90281476E+01
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P mkmem 2
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natom 2
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nband1 35
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nband2 10
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nband3 10
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nband4 10
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nband5 10
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nbdbuf1 5
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nbdbuf2 0
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nbdbuf3 0
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nbdbuf4 0
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nbdbuf5 0
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ndtset 5
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ngfft 18 18 18
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nkpt 8
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nkptgw 8
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npweps1 0
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npweps2 27
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npweps3 27
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npweps4 27
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npweps5 27
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npwsigx1 0
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npwsigx2 27
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npwsigx3 27
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npwsigx4 27
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npwsigx5 27
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npwwfn1 0
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npwwfn2 181
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npwwfn3 181
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npwwfn4 181
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npwwfn5 181
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nstep 100
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nsym 48
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ntypat 1
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occ1 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
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occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 3
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optdriver3 4
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optdriver4 3
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optdriver5 4
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rhoqpmix 5.00000000E-01
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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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symsigma 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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tolwfr1 1.00000000E-10
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tolwfr2 0.00000000E+00
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tolwfr3 0.00000000E+00
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tolwfr4 0.00000000E+00
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tolwfr5 0.00000000E+00
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typat 1 1
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wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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chkinp: Checking input parameters for consistency, jdtset= 5.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 8, mband: 35, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
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cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
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R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
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R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
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Unit cell volume ucvol= 2.7024832E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
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ecut(hartree)= 6.000 => boxcut(ratio)= 2.25636
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 7.636752 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
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- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
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- 14.00000 4.00000 940714 znucl, zion, pspdat
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1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.43386982
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--- l ekb(1:nproj) -->
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0 3.287949
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1 1.849886
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pspatm: atomic psp has been read and splines computed
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2.29419171E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 188.297 188.215
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -8.8533754534780 -8.853E+00 2.905E-03 4.333E+00
|
|
ETOT 2 -8.8580366452426 -4.661E-03 3.152E-07 1.873E-01
|
|
ETOT 3 -8.8581684405136 -1.318E-04 1.965E-05 3.867E-03
|
|
ETOT 4 -8.8581701361779 -1.696E-06 6.051E-07 1.006E-05
|
|
ETOT 5 -8.8581701420630 -5.885E-09 2.150E-09 8.959E-09
|
|
ETOT 6 -8.8581701420647 -1.750E-12 9.852E-11 6.627E-11
|
|
|
|
At SCF step 6 max residual= 9.85E-11 < tolwfr= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.91713694E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.91713694E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.91713694E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1315000, 5.1315000, ]
|
|
- [ 5.1315000, 0.0000000, 5.1315000, ]
|
|
- [ 5.1315000, 5.1315000, 0.0000000, ]
|
|
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7024832E+02
|
|
convergence: {deltae: -1.750E-12, res2: 6.627E-11, residm: 9.852E-11, diffor: null, }
|
|
etotal : -8.85817014E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.14966249E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 9.91713694E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 9.91713694E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 9.91713694E-05, ]
|
|
pressure_GPa: -2.9177E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.68057733
|
|
2 2.00000 1.81337873
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 27.744E-13; max= 98.525E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35773642293979 1.35773642293979 1.35773642293979
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
|
|
= 5.430945691759 5.430945691759 5.430945691759 angstroms
|
|
prteigrs : about to open file t73_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.21497 Average Vxc (hartree)= -0.35216
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.22646 0.21497 0.21497 0.21497 0.30762 0.30762 0.30762 0.32949
|
|
0.49316 0.50913 0.50913 0.62361 0.62361 0.62361 0.76334 1.08297
|
|
1.08297 1.08297 1.13598 1.13598 1.14805 1.14805 1.14805 1.29629
|
|
1.29629 1.29629 1.50416 1.55347 1.55347 1.55347 1.67906 1.67906
|
|
1.72737 1.72771 1.72936
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 5.84953 Average Vxc (eV)= -9.58281
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 35, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-6.16233 5.84953 5.84953 5.84953 8.37088 8.37088 8.37088 8.96590
|
|
13.41946 13.85410 13.85410 16.96919 16.96919 16.96919 20.77165 29.46922
|
|
29.46922 29.46922 30.91150 30.91150 31.23993 31.23993 31.23993 35.27390
|
|
35.27390 35.27390 40.93028 42.27207 42.27207 42.27207 45.68956 45.68956
|
|
47.00416 47.01347 47.05815
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01335511165570E+00
|
|
hartree : 5.52776062708892E-01
|
|
xc : -3.53505959707193E+00
|
|
Ewald energy : -8.39800922793231E+00
|
|
psp_core : 8.48919894711432E-02
|
|
local_psp : -2.49365851219965E+00
|
|
non_local_psp : 1.91753403130340E+00
|
|
total_energy : -8.85817014206475E+00
|
|
total_energy_eV : -2.41043068032915E+02
|
|
band_energy : 2.24819328102816E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 9.91713694E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 9.91713694E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 9.91713694E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -2.9177E+00 GPa]
|
|
- sigma(1 1)= 2.91772193E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 2.91772193E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 2.91772193E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 28, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
|
|
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
|
|
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
|
|
Unit cell volume ucvol= 2.7024832E+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 : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 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 = 6
|
|
- Number of bands treated by each node ~1
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t73_MPI4i_DS2_QPS
|
|
file not found, 1st iteration initialized with KS eigenelements
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029602
|
|
r_s = 2.0054
|
|
omega_plasma = 16.5966 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.659660E+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 -11.874 0.000 -0.152 0.000 -0.173 -0.000 -0.131 0.000
|
|
-0.000 0.000 -5.042 0.000 -0.204 0.000 -0.225 -0.000 -0.183
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [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 -3.226 0.000 0.066 0.000 0.062 0.000 0.070 0.000
|
|
-0.000 0.000 -1.120 0.000 -0.047 0.000 -0.051 -0.000 -0.043
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 24.1931
|
|
dielectric constant without local fields = 25.7878
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 17.79 [%]
|
|
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
|
|
0.041 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
|
|
0.000 0.004 0.004 -0.012 -0.012 0.012 0.012 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.041 0.004 -0.004 -0.012 0.012 0.012 -0.012 -0.004 0.004
|
|
0.000 -0.004 -0.004 0.012 0.012 -0.012 -0.012 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.490 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
|
|
-0.000 0.007 0.007 -0.022 -0.022 0.022 0.022 -0.007 -0.007
|
|
1 2 3 4 5 6 7 8 9
|
|
0.490 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
|
|
-0.000 -0.007 -0.007 0.022 0.022 -0.022 -0.022 0.007 0.007
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.250000, 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 -8.430 -1.488 2.443 -0.946 -1.813 -0.949 -1.802 -0.943 -1.823
|
|
0.000 -1.488 -2.443 -0.946 1.813 -0.949 1.802 -0.943 1.823
|
|
|
|
2 -1.488 -9.908 0.000 -0.522 -0.000 -0.526 -0.000 -0.519 -0.000
|
|
1.488 0.000 -4.421 0.000 0.117 0.000 0.106 0.000 0.129
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.039 -0.371 0.376 -0.071 -0.265 -0.072 -0.263 -0.070 -0.267
|
|
0.000 -0.371 -0.376 -0.071 0.265 -0.072 0.263 -0.070 0.267
|
|
|
|
2 -0.371 -2.674 0.000 0.021 -0.000 0.021 -0.000 0.022 -0.000
|
|
0.371 0.000 -1.062 0.000 0.018 0.000 0.016 0.000 0.021
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 67.20 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 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 -13.004 -1.616 3.015 -1.991 -2.167 -1.994 -2.152 -1.988 -2.182
|
|
0.000 -1.616 -3.015 -1.991 2.167 -1.994 2.152 -1.988 2.182
|
|
|
|
2 -1.616 -7.588 0.000 0.262 -0.000 0.261 -0.000 0.264 -0.000
|
|
1.616 0.000 -4.010 0.000 0.275 0.000 0.267 0.000 0.283
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.777 -0.521 0.550 -0.380 -0.492 -0.380 -0.488 -0.379 -0.495
|
|
0.000 -0.521 -0.550 -0.380 0.492 -0.380 0.488 -0.379 0.495
|
|
|
|
2 -0.521 -1.886 0.000 0.067 -0.000 0.067 -0.000 0.068 -0.000
|
|
0.521 0.000 -0.817 0.000 0.014 0.000 0.013 0.000 0.016
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 45.40 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.250000, 0.250000, 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 -10.719 -2.124 -0.250 -0.250 -2.124 -0.250 -2.124 -2.124 -0.250
|
|
0.000 -2.124 0.250 -0.250 2.124 -0.250 2.124 -2.124 0.250
|
|
|
|
2 -2.124 -10.614 -0.000 -0.449 -0.000 -0.470 -0.000 -0.572 0.000
|
|
2.124 0.000 -3.450 0.000 0.261 -0.000 0.257 -0.000 -0.217
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.326 -0.355 0.020 0.020 -0.355 0.020 -0.355 -0.355 0.020
|
|
0.000 -0.355 -0.020 0.020 0.355 0.020 0.355 -0.355 -0.020
|
|
|
|
2 -0.355 -2.771 0.000 0.021 -0.000 0.015 -0.000 0.020 0.000
|
|
0.355 0.000 -0.920 0.000 0.011 -0.000 0.010 -0.000 -0.009
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 61.51 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.500000, 0.250000, 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 -15.037 -2.039 0.379 -1.665 -2.441 -1.670 -2.438 -2.347 -1.604
|
|
0.000 -2.039 -0.379 -1.665 2.441 -1.670 2.438 -2.347 1.604
|
|
|
|
2 -2.039 -8.257 0.000 -0.032 0.000 -0.037 -0.000 -0.033 -0.000
|
|
2.039 0.000 -3.192 0.000 0.365 -0.000 0.362 -0.000 -0.002
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.646 -0.501 0.221 -0.232 -0.489 -0.233 -0.488 -0.488 -0.413
|
|
0.000 -0.501 -0.221 -0.232 0.489 -0.233 0.488 -0.488 0.413
|
|
|
|
2 -0.501 -2.069 -0.000 0.039 0.000 0.038 -0.000 0.075 0.000
|
|
0.501 0.000 -0.765 0.000 0.005 -0.000 0.004 -0.000 0.021
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 42.68 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = (-0.250000, 0.250000, 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 -13.941 0.233 -2.067 -2.243 -2.237 -2.237 -2.243 -2.067 0.233
|
|
0.000 0.233 2.067 -2.243 2.237 -2.237 2.243 -2.067 -0.233
|
|
|
|
2 0.233 -14.788 -0.000 0.879 0.000 0.860 -0.000 -0.125 0.000
|
|
-0.233 0.000 -3.307 0.000 -0.080 -0.000 -0.079 0.000 -1.796
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.189 0.177 -0.471 -0.382 -0.380 -0.380 -0.382 -0.471 0.177
|
|
0.000 0.177 0.471 -0.382 0.380 -0.380 0.382 -0.471 -0.177
|
|
|
|
2 0.177 -3.360 -0.000 0.108 0.000 0.101 -0.000 0.024 0.000
|
|
-0.177 0.000 -0.832 0.000 -0.077 -0.000 -0.077 -0.000 -0.185
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 47.73 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 7 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 -15.569 -2.334 -1.350 -1.350 -2.334 -1.350 -2.334 -2.334 -1.350
|
|
0.000 -2.334 1.350 -1.350 2.334 -1.350 2.334 -2.334 1.350
|
|
|
|
2 -2.334 -8.516 -0.000 0.040 -0.000 0.020 -0.000 0.060 0.000
|
|
2.334 0.000 -2.154 0.000 0.355 -0.000 0.354 -0.000 -0.175
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.172 -0.531 -0.306 -0.306 -0.531 -0.306 -0.531 -0.531 -0.306
|
|
0.000 -0.531 0.306 -0.306 0.531 -0.306 0.531 -0.531 0.306
|
|
|
|
2 -0.531 -2.103 -0.000 0.014 -0.000 0.008 -0.000 0.088 0.000
|
|
0.531 0.000 -0.498 0.000 -0.006 -0.000 -0.006 -0.000 0.002
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 39.54 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [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 -16.131 -1.564 -2.057 -2.347 -2.098 -2.098 -2.347 -2.057 -1.564
|
|
0.000 -1.564 2.057 -2.347 2.098 -2.098 2.347 -2.057 1.564
|
|
|
|
2 -1.564 -16.090 -0.000 -0.163 0.000 1.835 -0.000 -0.241 0.000
|
|
1.564 0.000 -2.361 0.000 0.000 -0.000 0.111 -0.000 0.000
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.293 -0.165 -0.503 -0.531 -0.482 -0.482 -0.531 -0.503 -0.165
|
|
0.000 -0.165 0.503 -0.531 0.482 -0.482 0.531 -0.503 0.165
|
|
|
|
2 -0.165 -3.278 -0.000 -0.077 -0.000 0.161 -0.000 0.026 0.000
|
|
0.165 0.000 -0.461 0.000 0.000 -0.000 -0.027 -0.000 0.000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 38.56 [%]
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 28, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
|
|
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
|
|
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
|
|
Unit cell volume ucvol= 2.7024832E+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 : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 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 = 0.029602
|
|
r_s = 2.0054
|
|
omega_plasma = 16.5966 [eV]
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t73_MPI4i_DS3_QPS
|
|
file not found, 1st iteration initialized with KS eigenelements
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029602
|
|
r_s = 2.0054
|
|
omega_plasma = 16.5966 [eV]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
QP results after the unitary transformation in the KS subspace:
|
|
|
|
Number of electrons = 8.0000
|
|
|
|
QP Band energy [Ha] = 2.24819328102816E-01
|
|
QP Hartree energy [Ha] = 5.52776062708892E-01
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.5213 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6087 [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:
|
|
MODEL GW with PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 27
|
|
number of plane-waves for SigmaC and W 27
|
|
number of plane-waves for wavefunctions 181
|
|
number of bands 10
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 8
|
|
number of q-points in IBZ 8
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 64
|
|
number of q-points in BZ 64
|
|
number of frequencies for dSigma/dE 1
|
|
frequency step for dSigma/dE [eV] 0.00
|
|
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 27
|
|
dimension of the eps^-1 matrix used 27
|
|
number of plane-waves for wavefunctions 181
|
|
number of bands 10
|
|
number of q-points in IBZ 8
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Self-Consistent on Energies and Wavefunctions
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.521
|
|
QP_gap : 3.275
|
|
Delta_QP_KS: 0.753
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -6.162 -10.405 -6.162 4.243 -16.870 9.457 1.000 0.000 -7.413 2.992 -3.170 -3.170
|
|
2 5.850 -11.214 5.850 17.063 -11.905 2.344 1.000 0.000 -9.561 1.653 7.502 7.500
|
|
3 5.850 -11.214 5.850 17.063 -11.903 2.347 1.000 0.000 -9.557 1.657 7.506 7.502
|
|
4 5.850 -11.214 5.850 17.063 -11.908 2.347 1.000 0.000 -9.560 1.653 7.503 7.508
|
|
5 8.371 -10.022 8.371 18.392 -5.201 -2.414 1.000 0.000 -7.615 2.407 10.777 10.776
|
|
6 8.371 -10.022 8.371 18.392 -5.190 -2.415 1.000 0.000 -7.604 2.417 10.788 10.785
|
|
7 8.371 -10.022 8.371 18.392 -5.190 -2.415 1.000 0.000 -7.605 2.417 10.788 10.792
|
|
8 8.966 -10.782 8.966 19.748 -5.175 -2.797 1.000 0.000 -7.972 2.810 11.776 11.776
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.250, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.662
|
|
QP_gap : 3.585
|
|
Delta_QP_KS: 0.923
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -5.353 -10.474 -5.353 5.120 -16.600 7.972 1.000 0.000 -8.628 1.846 -3.508 -3.511
|
|
2 1.876 -10.593 1.876 12.469 -12.918 3.339 1.000 0.000 -9.580 1.013 2.889 2.888
|
|
3 5.070 -10.991 5.070 16.060 -11.958 2.417 1.000 0.000 -9.541 1.450 6.520 6.520
|
|
4 5.070 -10.991 5.070 16.060 -11.962 2.424 1.000 0.000 -9.538 1.453 6.523 6.523
|
|
5 7.732 -10.081 7.732 17.813 -5.266 -2.439 1.000 0.000 -7.705 2.376 10.108 10.109
|
|
6 9.336 -10.066 9.336 19.401 -4.936 -2.575 1.000 0.000 -7.511 2.554 11.890 11.887
|
|
7 9.336 -10.066 9.336 19.401 -4.922 -2.571 1.000 0.000 -7.493 2.573 11.909 11.911
|
|
8 12.525 -10.390 12.525 22.915 -4.142 -3.007 1.000 0.000 -7.149 3.241 15.766 15.769
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.634
|
|
QP_gap : 3.591
|
|
Delta_QP_KS: 0.957
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -3.787 -10.756 -3.787 6.969 -16.206 6.959 1.000 0.000 -9.246 1.510 -2.277 -2.278
|
|
2 -1.195 -10.164 -1.195 8.969 -14.179 4.803 1.000 0.000 -9.376 0.789 -0.406 -0.410
|
|
3 4.621 -10.966 4.621 15.587 -12.254 2.609 1.000 0.000 -9.644 1.322 5.943 5.943
|
|
4 4.621 -10.966 4.621 15.587 -12.252 2.615 1.000 0.000 -9.637 1.329 5.950 5.950
|
|
5 7.255 -10.073 7.255 17.328 -5.407 -2.380 1.000 0.000 -7.787 2.286 9.541 9.545
|
|
6 9.185 -9.673 9.185 18.858 -4.577 -2.633 1.000 0.000 -7.210 2.463 11.648 11.648
|
|
7 9.185 -9.673 9.185 18.858 -4.578 -2.626 1.000 0.000 -7.204 2.469 11.654 11.654
|
|
8 13.330 -7.980 13.330 21.310 -2.095 -3.291 1.000 0.000 -5.386 2.594 15.924 15.925
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.250, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.980
|
|
QP_gap : 3.802
|
|
Delta_QP_KS: 0.822
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -5.067 -10.487 -5.067 5.420 -16.492 8.318 1.000 0.000 -8.174 2.313 -2.754 -2.758
|
|
2 2.327 -11.068 2.327 13.395 -13.194 3.278 1.000 0.000 -9.916 1.152 3.479 3.478
|
|
3 3.915 -10.655 3.915 14.570 -12.113 2.663 1.000 0.000 -9.450 1.205 5.120 5.119
|
|
4 3.915 -10.655 3.915 14.570 -12.102 2.663 1.000 0.000 -9.439 1.216 5.131 5.131
|
|
5 6.895 -9.413 6.895 16.308 -5.083 -2.292 1.000 0.000 -7.375 2.038 8.933 8.937
|
|
6 8.905 -9.218 8.905 18.122 -4.175 -2.673 1.000 0.000 -6.848 2.370 11.275 11.276
|
|
7 11.603 -10.546 11.603 22.149 -4.635 -2.897 1.000 0.000 -7.532 3.014 14.617 14.617
|
|
8 11.603 -10.546 11.603 22.149 -4.631 -2.896 1.000 0.000 -7.526 3.020 14.623 14.624
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.683
|
|
QP_gap : 4.638
|
|
Delta_QP_KS: 0.955
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -3.421 -10.699 -3.421 7.277 -15.965 6.532 1.000 0.000 -9.433 1.266 -2.156 -2.158
|
|
2 -0.573 -10.672 -0.573 10.098 -14.438 4.639 1.000 0.000 -9.799 0.873 0.300 0.295
|
|
3 2.242 -10.190 2.242 12.432 -12.194 2.962 1.000 0.000 -9.232 0.958 3.199 3.201
|
|
4 3.596 -10.651 3.596 14.246 -12.341 2.809 1.000 0.000 -9.532 1.119 4.715 4.714
|
|
5 7.279 -9.273 7.279 16.552 -4.776 -2.423 1.000 0.000 -7.199 2.074 9.353 9.353
|
|
6 10.247 -9.646 10.247 19.893 -4.312 -2.770 1.000 0.000 -7.082 2.564 12.811 12.811
|
|
7 11.488 -10.359 11.488 21.847 -4.474 -2.930 1.000 0.000 -7.404 2.955 14.443 14.447
|
|
8 11.780 -10.087 11.780 21.866 -4.157 -3.036 1.000 0.000 -7.194 2.893 14.673 14.673
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ -0.250, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.721
|
|
QP_gap : 4.747
|
|
Delta_QP_KS: 1.027
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -4.104 -10.611 -4.104 6.507 -16.186 7.107 1.000 0.000 -9.079 1.532 -2.571 -2.575
|
|
2 0.328 -10.801 0.328 11.129 -14.066 4.207 1.000 0.000 -9.859 0.942 1.270 1.268
|
|
3 2.018 -10.037 2.018 12.054 -12.134 3.010 1.000 0.000 -9.123 0.913 2.931 2.931
|
|
4 4.488 -10.876 4.488 15.364 -12.102 2.543 1.000 0.000 -9.559 1.316 5.804 5.804
|
|
5 8.209 -9.605 8.209 17.814 -4.726 -2.536 1.000 0.000 -7.262 2.343 10.552 10.547
|
|
6 10.603 -10.096 10.603 20.699 -4.388 -3.019 1.000 0.000 -7.408 2.689 13.291 13.291
|
|
7 10.924 -10.206 10.924 21.130 -4.808 -2.551 1.000 0.000 -7.359 2.846 13.771 13.773
|
|
8 11.813 -9.875 11.813 21.688 -3.827 -3.136 1.000 0.000 -6.963 2.912 14.725 14.733
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.519
|
|
QP_gap : 4.430
|
|
Delta_QP_KS: 0.910
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -1.997 -10.756 -1.997 8.759 -15.310 5.520 1.000 0.000 -9.790 0.966 -1.031 -1.039
|
|
2 -1.997 -10.756 -1.997 8.759 -15.310 5.520 1.000 0.000 -9.790 0.966 -1.031 -1.028
|
|
3 2.939 -10.534 2.939 13.473 -12.589 3.040 1.000 0.000 -9.549 0.985 3.924 3.924
|
|
4 2.939 -10.534 2.939 13.473 -12.582 3.036 1.000 0.000 -9.546 0.988 3.927 3.927
|
|
5 6.458 -9.062 6.458 15.520 -4.816 -2.347 1.000 0.000 -7.163 1.899 8.357 8.358
|
|
6 6.458 -9.062 6.458 15.520 -4.816 -2.347 1.000 0.000 -7.163 1.899 8.357 8.359
|
|
7 15.778 -10.536 15.778 26.314 -3.067 -4.164 1.000 0.000 -7.231 3.305 19.083 19.063
|
|
8 15.778 -10.536 15.778 26.314 -3.068 -4.183 1.000 0.000 -7.251 3.285 19.063 19.083
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ -0.250, 0.500, 0.250, ]
|
|
spin : 1
|
|
KS_gap : 8.176
|
|
QP_gap : 9.781
|
|
Delta_QP_KS: 1.605
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -1.837 -10.874 -1.837 9.038 -15.360 5.490 1.000 0.000 -9.870 1.004 -0.832 -0.838
|
|
2 -1.837 -10.874 -1.837 9.038 -15.360 5.490 1.000 0.000 -9.871 1.004 -0.833 -0.829
|
|
3 1.909 -9.965 1.909 11.874 -12.140 3.037 1.000 0.000 -9.103 0.862 2.771 2.767
|
|
4 1.909 -9.965 1.909 11.874 -12.140 3.037 1.000 0.000 -9.103 0.862 2.771 2.773
|
|
5 10.086 -9.596 10.086 19.682 -4.501 -2.629 1.000 0.000 -7.130 2.466 12.552 12.548
|
|
6 10.086 -9.596 10.086 19.682 -4.501 -2.629 1.000 0.000 -7.129 2.467 12.552 12.558
|
|
7 10.742 -10.044 10.742 20.786 -4.254 -3.055 1.000 0.000 -7.309 2.735 13.477 13.478
|
|
8 10.742 -10.044 10.742 20.786 -4.246 -3.057 1.000 0.000 -7.304 2.740 13.483 13.485
|
|
...
|
|
|
|
|
|
New Fermi energy : 2.915398E-01 Ha , 7.933201E+00 eV
|
|
New Exchange energy : -2.005585E+00 Ha , -5.457474E+01 eV
|
|
|
|
=== QP Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 3.2680 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.8502 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
|
|
writing QP data on file : t73_MPI4o_DS3_QPS
|
|
|
|
Convergence of QP corrections
|
|
>>>>> For spin 1 <<<<<
|
|
. kptgw no: 1; Maximum DeltaE = ( 2.992 -0.083) for band index: 1
|
|
. kptgw no: 2; Maximum DeltaE = ( 3.241 0.000) for band index: 8
|
|
. kptgw no: 3; Maximum DeltaE = ( 2.594 0.005) for band index: 8
|
|
. kptgw no: 4; Maximum DeltaE = ( 3.020 0.001) for band index: 8
|
|
. kptgw no: 5; Maximum DeltaE = ( 2.955 0.000) for band index: 7
|
|
. kptgw no: 6; Maximum DeltaE = ( 2.912 -0.001) for band index: 8
|
|
. kptgw no: 7; Maximum DeltaE = ( 3.305 -0.013) for band index: 7
|
|
. kptgw no: 8; Maximum DeltaE = ( 2.740 -0.001) for band index: 8
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 28, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getqps/=0, take file _QPS from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
|
|
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
|
|
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
|
|
Unit cell volume ucvol= 2.7024832E+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 : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 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 = 6
|
|
- Number of bands treated by each node ~1
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t73_MPI4o_DS3_QPS
|
|
Number of iteration(s) already performed: 1
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029602
|
|
r_s = 2.0054
|
|
omega_plasma = 16.5966 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 1.659660E+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 -10.930 -0.000 -0.030 0.000 -0.056 -0.000 -0.003 -0.000
|
|
-0.000 0.000 -4.397 -0.000 -0.160 -0.000 -0.187 0.000 -0.132
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [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 -3.329 -0.000 0.041 -0.000 0.038 -0.000 0.045 -0.000
|
|
-0.000 0.000 -1.145 0.000 -0.067 0.000 -0.071 -0.000 -0.064
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 11.9752
|
|
dielectric constant without local fields = 12.7245
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 18.82 [%]
|
|
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
|
|
0.084 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
|
|
0.084 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
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.552 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
|
|
-0.000 0.008 0.008 -0.024 -0.024 0.024 0.024 -0.008 -0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
0.552 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
|
|
-0.000 -0.008 -0.008 0.024 0.024 -0.024 -0.024 0.008 0.008
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 q = ( 0.250000, 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 -7.097 -1.409 2.129 -0.754 -1.567 -0.757 -1.554 -0.751 -1.579
|
|
0.000 -1.410 -2.129 -0.754 1.567 -0.757 1.554 -0.751 1.579
|
|
|
|
2 -1.409 -9.154 0.000 -0.368 0.000 -0.371 0.000 -0.364 0.000
|
|
1.410 0.000 -3.886 0.000 0.131 0.000 0.116 0.000 0.144
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.169 -0.375 0.392 -0.097 -0.284 -0.097 -0.282 -0.096 -0.286
|
|
0.000 -0.375 -0.392 -0.097 0.284 -0.097 0.282 -0.096 0.286
|
|
|
|
2 -0.375 -2.761 0.000 0.001 -0.000 0.001 -0.000 0.002 -0.000
|
|
0.375 0.000 -1.084 -0.000 0.005 -0.000 0.003 -0.000 0.007
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 78.94 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 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 -11.587 -1.585 2.673 -1.724 -1.975 -1.727 -1.957 -1.720 -1.990
|
|
0.000 -1.585 -2.673 -1.724 1.975 -1.727 1.957 -1.721 1.991
|
|
|
|
2 -1.585 -6.782 0.000 0.216 0.000 0.214 0.000 0.218 0.000
|
|
1.585 0.000 -3.373 0.000 0.232 0.000 0.223 0.000 0.240
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.940 -0.519 0.565 -0.417 -0.504 -0.418 -0.500 -0.416 -0.507
|
|
0.000 -0.519 -0.565 -0.417 0.504 -0.418 0.500 -0.416 0.507
|
|
|
|
2 -0.519 -1.959 0.000 0.070 -0.000 0.070 0.000 0.071 -0.000
|
|
0.519 0.000 -0.856 -0.000 0.010 -0.000 0.009 -0.000 0.012
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 50.17 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.250000, 0.250000, 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 -8.985 -1.844 -0.188 -0.188 -1.845 -0.188 -1.845 -1.845 -0.189
|
|
0.000 -1.845 0.187 -0.188 1.844 -0.188 1.844 -1.845 0.189
|
|
|
|
2 -1.844 -9.671 0.000 -0.317 -0.000 -0.341 -0.000 -0.440 0.000
|
|
1.845 0.000 -3.054 0.000 0.204 0.000 0.200 -0.000 -0.127
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.494 -0.376 0.002 0.002 -0.376 0.002 -0.376 -0.376 0.002
|
|
0.000 -0.376 -0.002 0.002 0.376 0.002 0.376 -0.376 -0.002
|
|
|
|
2 -0.376 -2.872 0.000 -0.001 -0.000 -0.006 -0.000 0.007 -0.000
|
|
0.376 0.000 -0.927 -0.000 0.004 -0.000 0.003 0.000 -0.023
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 72.21 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.500000, 0.250000, 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 -12.978 -1.884 0.431 -1.407 -2.163 -1.412 -2.159 -2.050 -1.494
|
|
0.000 -1.884 -0.431 -1.407 2.163 -1.412 2.159 -2.051 1.493
|
|
|
|
2 -1.884 -7.411 -0.000 -0.027 0.000 -0.032 0.000 0.013 0.000
|
|
1.884 0.000 -2.722 0.000 0.294 0.000 0.291 0.000 0.015
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.858 -0.510 0.200 -0.271 -0.508 -0.273 -0.507 -0.517 -0.434
|
|
0.000 -0.510 -0.200 -0.271 0.508 -0.273 0.507 -0.517 0.434
|
|
|
|
2 -0.510 -2.149 0.000 0.034 -0.000 0.033 0.000 0.077 0.000
|
|
0.510 0.000 -0.787 -0.000 0.003 -0.000 0.003 -0.000 0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 47.47 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = (-0.250000, 0.250000, 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 -11.936 0.304 -1.910 -1.932 -1.925 -1.924 -1.933 -1.908 0.303
|
|
0.000 0.304 1.910 -1.932 1.925 -1.924 1.932 -1.908 -0.303
|
|
|
|
2 0.304 -13.146 -0.000 0.813 -0.000 0.791 -0.000 -0.071 0.000
|
|
-0.304 0.000 -2.860 -0.000 -0.080 -0.000 -0.080 -0.000 -1.443
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.391 0.155 -0.481 -0.414 -0.412 -0.412 -0.414 -0.481 0.155
|
|
0.000 0.155 0.481 -0.414 0.412 -0.412 0.414 -0.481 -0.155
|
|
|
|
2 0.155 -3.528 0.000 0.093 0.000 0.086 0.000 0.008 -0.000
|
|
-0.155 0.000 -0.850 0.000 -0.081 0.000 -0.081 0.000 -0.223
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 53.87 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 7 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 -13.656 -2.105 -1.227 -1.228 -2.105 -1.227 -2.105 -2.105 -1.228
|
|
0.000 -2.105 1.228 -1.228 2.105 -1.227 2.105 -2.105 1.228
|
|
|
|
2 -2.105 -7.626 0.000 0.021 -0.000 -0.001 -0.000 0.090 0.000
|
|
2.105 0.000 -1.771 0.000 0.275 0.000 0.273 -0.000 -0.096
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.374 -0.542 -0.337 -0.337 -0.543 -0.338 -0.543 -0.543 -0.338
|
|
0.000 -0.542 0.337 -0.338 0.543 -0.338 0.543 -0.543 0.338
|
|
|
|
2 -0.542 -2.181 -0.000 0.009 -0.000 0.003 -0.000 0.093 -0.000
|
|
0.542 0.000 -0.514 -0.000 -0.008 -0.000 -0.009 0.000 -0.002
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 43.55 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 8 q = (-0.250000, 0.500000, 0.250000) [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 -14.163 -1.290 -1.878 -2.073 -1.880 -1.879 -2.074 -1.878 -1.290
|
|
0.000 -1.290 1.879 -2.073 1.880 -1.879 2.074 -1.877 1.290
|
|
|
|
2 -1.290 -14.117 -0.000 -0.151 0.000 1.596 -0.000 -0.202 0.000
|
|
1.290 0.000 -1.921 -0.000 0.000 -0.000 0.097 -0.000 0.000
|
|
|
|
chi0(G,G') at the 2 th omega 0.0000 16.5966 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.494 -0.207 -0.513 -0.553 -0.509 -0.509 -0.553 -0.513 -0.207
|
|
0.000 -0.207 0.513 -0.553 0.509 -0.509 0.553 -0.513 0.207
|
|
|
|
2 -0.207 -3.477 0.000 -0.094 -0.000 0.157 0.000 0.023 -0.000
|
|
0.207 0.000 -0.484 0.000 -0.000 0.000 -0.028 0.000 0.000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 42.34 [%]
|
|
|
|
================================================================================
|
|
== DATASET 5 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 5, }
|
|
dimensions: {natom: 2, nkpt: 8, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 200, }
|
|
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 28, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 4.
|
|
|
|
mkfilename : getqps/=0, take file _QPS from output of DATASET 3.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
|
|
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
|
|
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
|
|
Unit cell volume ucvol= 2.7024832E+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 : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for screening function ====
|
|
Number of points in the irreducible wedge : 8
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
|
|
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
|
|
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
|
|
5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
|
|
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
|
|
8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 64 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 = 0.029602
|
|
r_s = 2.0054
|
|
omega_plasma = 16.5966 [eV]
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t73_MPI4o_DS3_QPS
|
|
Number of iteration(s) already performed: 1
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.029602
|
|
r_s = 2.0054
|
|
omega_plasma = 16.5966 [eV]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
QP results after the unitary transformation in the KS subspace:
|
|
|
|
Number of electrons = 8.0000
|
|
|
|
QP Band energy [Ha] = 5.70007198269844E-01
|
|
QP Hartree energy [Ha] = 5.47476264748768E-01
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.5213 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.6087 [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:
|
|
MODEL GW with PLASMON POLE MODEL 1
|
|
number of plane-waves for SigmaX 27
|
|
number of plane-waves for SigmaC and W 27
|
|
number of plane-waves for wavefunctions 181
|
|
number of bands 10
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 8
|
|
number of q-points in IBZ 8
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 64
|
|
number of q-points in BZ 64
|
|
number of frequencies for dSigma/dE 1
|
|
frequency step for dSigma/dE [eV] 0.00
|
|
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 27
|
|
dimension of the eps^-1 matrix used 27
|
|
number of plane-waves for wavefunctions 181
|
|
number of bands 10
|
|
number of q-points in IBZ 8
|
|
number of frequencies 2
|
|
number of real frequencies 1
|
|
number of imag frequencies 1
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Self-Consistent on Energies and Wavefunctions
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.268
|
|
QP_gap : 3.401
|
|
Delta_QP_KS: 0.133
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -6.162 -10.405 -3.170 4.228 -16.870 6.872 1.000 0.000 -9.997 -2.600 -5.770 -5.770
|
|
2 5.850 -11.214 7.500 17.037 -11.863 2.203 1.000 0.000 -9.660 -0.123 7.378 7.377
|
|
3 5.850 -11.214 7.502 17.037 -11.860 2.201 1.000 0.000 -9.659 -0.124 7.378 7.379
|
|
4 5.850 -11.214 7.508 17.037 -11.854 2.199 1.000 0.000 -9.655 -0.125 7.383 7.383
|
|
5 8.371 -10.022 10.776 18.383 -5.229 -2.371 1.000 0.000 -7.599 0.007 10.783 10.783
|
|
6 8.371 -10.022 10.785 18.383 -5.219 -2.371 1.000 0.000 -7.591 0.007 10.792 10.792
|
|
7 8.371 -10.022 10.792 18.383 -5.210 -2.375 1.000 0.000 -7.585 0.005 10.797 10.798
|
|
8 8.966 -10.782 11.776 19.721 -5.106 -2.846 1.000 0.000 -7.951 -0.006 11.770 11.770
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ 0.250, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.586
|
|
QP_gap : 3.712
|
|
Delta_QP_KS: 0.125
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -5.353 -10.474 -3.511 5.082 -16.562 7.191 1.000 0.000 -9.372 -0.779 -4.289 -4.291
|
|
2 1.876 -10.593 2.888 12.430 -12.864 3.229 1.000 0.000 -9.635 -0.092 2.795 2.797
|
|
3 5.070 -10.991 6.520 16.038 -11.930 2.305 1.000 0.000 -9.625 -0.106 6.414 6.414
|
|
4 5.070 -10.991 6.523 16.036 -11.929 2.310 1.000 0.000 -9.619 -0.106 6.417 6.417
|
|
5 7.732 -10.081 10.109 17.821 -5.292 -2.401 1.000 0.000 -7.693 0.020 10.129 10.129
|
|
6 9.336 -10.066 11.887 19.390 -4.954 -2.554 1.000 0.000 -7.508 -0.005 11.882 11.882
|
|
7 9.336 -10.066 11.911 19.393 -4.943 -2.546 1.000 0.000 -7.489 -0.007 11.904 11.904
|
|
8 12.525 -10.390 15.769 22.915 -4.135 -3.067 1.000 0.000 -7.202 -0.056 15.714 15.714
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ 0.500, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.594
|
|
QP_gap : 3.725
|
|
Delta_QP_KS: 0.131
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -3.787 -10.756 -2.278 6.937 -16.155 6.215 1.000 0.000 -9.940 -0.724 -3.003 -3.003
|
|
2 -1.195 -10.164 -0.410 8.920 -14.140 4.655 1.000 0.000 -9.485 -0.155 -0.565 -0.565
|
|
3 4.621 -10.966 5.943 15.565 -12.228 2.509 1.000 0.000 -9.719 -0.097 5.846 5.846
|
|
4 4.621 -10.966 5.950 15.565 -12.226 2.514 1.000 0.000 -9.712 -0.097 5.853 5.853
|
|
5 7.255 -10.073 9.545 17.350 -5.427 -2.345 1.000 0.000 -7.772 0.033 9.578 9.578
|
|
6 9.185 -9.673 11.648 18.853 -4.609 -2.603 1.000 0.000 -7.212 -0.007 11.641 11.641
|
|
7 9.185 -9.673 11.654 18.853 -4.608 -2.597 1.000 0.000 -7.205 -0.006 11.648 11.648
|
|
8 13.330 -7.980 15.925 21.335 -2.143 -3.196 1.000 0.000 -5.339 0.071 15.996 15.996
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ 0.250, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.807
|
|
QP_gap : 3.932
|
|
Delta_QP_KS: 0.125
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -5.067 -10.487 -2.758 5.377 -16.445 6.580 1.000 0.000 -9.865 -1.730 -4.488 -4.489
|
|
2 2.327 -11.068 3.478 13.368 -13.133 3.146 1.000 0.000 -9.987 -0.097 3.381 3.381
|
|
3 3.915 -10.655 5.119 14.542 -12.084 2.569 1.000 0.000 -9.515 -0.092 5.027 5.027
|
|
4 3.915 -10.655 5.131 14.543 -12.073 2.567 1.000 0.000 -9.506 -0.094 5.036 5.036
|
|
5 6.895 -9.413 8.937 16.331 -5.148 -2.215 1.000 0.000 -7.363 0.031 8.968 8.969
|
|
6 8.905 -9.218 11.276 18.124 -4.198 -2.637 1.000 0.000 -6.835 0.013 11.289 11.289
|
|
7 11.603 -10.546 14.617 22.142 -4.652 -2.915 1.000 0.000 -7.567 -0.042 14.575 14.575
|
|
8 11.603 -10.546 14.624 22.141 -4.643 -2.916 1.000 0.000 -7.560 -0.042 14.582 14.582
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ 0.500, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 4.639
|
|
QP_gap : 4.766
|
|
Delta_QP_KS: 0.127
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -3.421 -10.699 -2.158 7.242 -15.915 5.982 1.000 0.000 -9.933 -0.534 -2.692 -2.692
|
|
2 -0.573 -10.672 0.295 10.045 -14.365 4.471 1.000 0.000 -9.894 -0.145 0.151 0.151
|
|
3 2.242 -10.190 3.201 12.425 -12.210 2.908 1.000 0.000 -9.302 -0.078 3.123 3.123
|
|
4 3.596 -10.651 4.714 14.222 -12.322 2.725 1.000 0.000 -9.597 -0.089 4.625 4.625
|
|
5 7.279 -9.273 9.353 16.550 -4.804 -2.355 1.000 0.000 -7.159 0.038 9.391 9.391
|
|
6 10.247 -9.646 12.811 19.902 -4.359 -2.741 1.000 0.000 -7.100 -0.010 12.801 12.801
|
|
7 11.488 -10.359 14.447 21.861 -4.480 -2.970 1.000 0.000 -7.450 -0.036 14.410 14.411
|
|
8 11.780 -10.087 14.673 21.861 -4.176 -3.039 1.000 0.000 -7.215 -0.027 14.646 14.646
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ -0.250, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 4.742
|
|
QP_gap : 4.861
|
|
Delta_QP_KS: 0.118
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -4.104 -10.611 -2.575 6.465 -16.133 6.366 1.000 0.000 -9.766 -0.727 -3.301 -3.302
|
|
2 0.328 -10.801 1.268 11.091 -14.007 4.055 1.000 0.000 -9.952 -0.129 1.139 1.139
|
|
3 2.018 -10.037 2.931 12.036 -12.137 2.955 1.000 0.000 -9.182 -0.077 2.854 2.854
|
|
4 4.488 -10.876 5.804 15.342 -12.084 2.448 1.000 0.000 -9.636 -0.098 5.706 5.706
|
|
5 8.209 -9.605 10.547 17.773 -4.722 -2.484 1.000 0.000 -7.207 0.020 10.567 10.567
|
|
6 10.603 -10.096 13.291 20.688 -4.400 -3.000 1.000 0.000 -7.400 -0.003 13.288 13.288
|
|
7 10.924 -10.206 13.773 21.148 -4.846 -2.564 1.000 0.000 -7.410 -0.035 13.738 13.738
|
|
8 11.813 -9.875 14.733 21.729 -3.859 -3.148 1.000 0.000 -7.007 -0.012 14.721 14.721
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ 0.500, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 4.431
|
|
QP_gap : 4.562
|
|
Delta_QP_KS: 0.130
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -1.997 -10.756 -1.039 8.719 -15.259 5.271 1.000 0.000 -9.988 -0.230 -1.269 -1.269
|
|
2 -1.997 -10.756 -1.028 8.719 -15.245 5.263 1.000 0.000 -9.981 -0.234 -1.262 -1.262
|
|
3 2.939 -10.534 3.924 13.457 -12.587 2.973 1.000 0.000 -9.614 -0.082 3.843 3.843
|
|
4 2.939 -10.534 3.927 13.457 -12.581 2.969 1.000 0.000 -9.612 -0.082 3.845 3.845
|
|
5 6.458 -9.062 8.358 15.540 -4.872 -2.261 1.000 0.000 -7.134 0.048 8.406 8.406
|
|
6 6.458 -9.062 8.359 15.540 -4.872 -2.261 1.000 0.000 -7.133 0.048 8.407 8.407
|
|
7 15.778 -10.536 19.063 26.295 -3.061 -4.292 1.000 0.000 -7.354 -0.122 18.942 18.941
|
|
8 15.778 -10.536 19.083 26.295 -3.060 -4.294 1.000 0.000 -7.355 -0.142 18.941 18.942
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 5, }
|
|
kpoint : [ -0.250, 0.500, 0.250, ]
|
|
spin : 1
|
|
KS_gap : 9.775
|
|
QP_gap : 9.856
|
|
Delta_QP_KS: 0.081
|
|
data: !SigmaeeData |
|
|
Band E_DFT <VxcDFT> E(N-1) <Hhartree> SigX SigC[E(N-1)] Z dSigC/dE Sig[E(N)] DeltaE E(N)_pert E(N)_diago
|
|
1 -1.837 -10.874 -0.838 9.010 -15.315 5.226 1.000 0.000 -10.089 -0.242 -1.079 -1.080
|
|
2 -1.837 -10.874 -0.829 9.010 -15.306 5.219 1.000 0.000 -10.087 -0.248 -1.077 -1.077
|
|
3 1.909 -9.965 2.767 11.842 -12.137 2.987 1.000 0.000 -9.149 -0.074 2.693 2.693
|
|
4 1.909 -9.965 2.773 11.843 -12.132 2.986 1.000 0.000 -9.146 -0.076 2.697 2.697
|
|
5 10.086 -9.596 12.548 19.698 -4.554 -2.591 1.000 0.000 -7.145 0.006 12.553 12.554
|
|
6 10.086 -9.596 12.558 19.699 -4.543 -2.593 1.000 0.000 -7.136 0.004 12.562 12.562
|
|
7 10.742 -10.044 13.478 20.781 -4.255 -3.056 1.000 0.000 -7.312 -0.009 13.469 13.469
|
|
8 10.742 -10.044 13.485 20.781 -4.245 -3.058 1.000 0.000 -7.303 -0.008 13.477 13.477
|
|
...
|
|
|
|
|
|
New Fermi energy : 2.901215E-01 Ha , 7.894608E+00 eV
|
|
New Exchange energy : -2.000713E+00 Ha , -5.444217E+01 eV
|
|
|
|
=== QP Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 3.4006 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 1.0237 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
|
|
writing QP data on file : t73_MPI4o_DS5_QPS
|
|
|
|
Convergence of QP corrections
|
|
>>>>> For spin 1 <<<<<
|
|
. kptgw no: 1; Maximum DeltaE = ( -2.600 -0.035) for band index: 1
|
|
. kptgw no: 2; Maximum DeltaE = ( -0.779 0.101) for band index: 1
|
|
. kptgw no: 3; Maximum DeltaE = ( -0.724 0.001) for band index: 1
|
|
. kptgw no: 4; Maximum DeltaE = ( -1.730 0.121) for band index: 1
|
|
. kptgw no: 5; Maximum DeltaE = ( -0.534 0.035) for band index: 1
|
|
. kptgw no: 6; Maximum DeltaE = ( -0.727 0.072) for band index: 1
|
|
. kptgw no: 7; Maximum DeltaE = ( -0.234 -0.004) for band index: 2
|
|
. kptgw no: 8; Maximum DeltaE = ( -0.248 -0.006) for band index: 2
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw 1 8 1 8 1 8 1 8
|
|
1 8 1 8 1 8 1 8
|
|
ecut 6.00000000E+00 Hartree
|
|
ecuteps 1.49923969E+00 Hartree
|
|
ecutsigx 1.49923969E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 6.00000000E+00 Hartree
|
|
ecutwfn3 6.00000000E+00 Hartree
|
|
ecutwfn4 6.00000000E+00 Hartree
|
|
ecutwfn5 6.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal1 -8.8581701421E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 0.0000000000E+00
|
|
etotal4 0.0000000000E+00
|
|
etotal5 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getqps1 0
|
|
getqps2 0
|
|
getqps3 0
|
|
getqps4 3
|
|
getqps5 3
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 2
|
|
getscr4 0
|
|
getscr5 4
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
getwfk5 1
|
|
gwcalctyp1 0
|
|
gwcalctyp2 28
|
|
gwcalctyp3 28
|
|
gwcalctyp4 28
|
|
gwcalctyp5 28
|
|
- gwpara 1
|
|
gw_icutcoul1 6
|
|
gw_icutcoul2 6
|
|
gw_icutcoul3 3
|
|
gw_icutcoul4 6
|
|
gw_icutcoul5 3
|
|
istwfk 1 0 1 0 0 0 1 0
|
|
jdtset 1 2 3 4 5
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.90281476E+01
|
|
P mkmem 2
|
|
natom 2
|
|
nband1 35
|
|
nband2 10
|
|
nband3 10
|
|
nband4 10
|
|
nband5 10
|
|
nbdbuf1 5
|
|
nbdbuf2 0
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
nbdbuf5 0
|
|
ndtset 5
|
|
ngfft 18 18 18
|
|
nkpt 8
|
|
nkptgw 8
|
|
npweps1 0
|
|
npweps2 27
|
|
npweps3 27
|
|
npweps4 27
|
|
npweps5 27
|
|
npwsigx1 0
|
|
npwsigx2 27
|
|
npwsigx3 27
|
|
npwsigx4 27
|
|
npwsigx5 27
|
|
npwwfn1 0
|
|
npwwfn2 181
|
|
npwwfn3 181
|
|
npwwfn4 181
|
|
npwwfn5 181
|
|
nstep 100
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 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
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
occ5 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 4
|
|
optdriver4 3
|
|
optdriver5 4
|
|
rhoqpmix 5.00000000E-01
|
|
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
|
|
strten1 9.9171369368E-05 9.9171369368E-05 9.9171369368E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
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
|
|
symsigma 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
|
|
tolwfr1 1.00000000E-10
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
tolwfr5 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5657500000E+00 2.5657500000E+00 2.5657500000E+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] Effect of self-consistency on quasiparticles in solids
|
|
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
|
|
- Comment: in case gwcalctyp >= 10.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
|
|
-
|
|
- [2] 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
|
|
-
|
|
- [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= 4.1 wall= 4.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 16.2 wall= 16.3
|