mirror of https://github.com/abinit/abinit.git
2081 lines
112 KiB
Plaintext
2081 lines
112 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_t74_MPI4/t74.abi
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- output file -> t74_MPI4.abo
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- root for input files -> t74_MPI4i
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- root for output files -> t74_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 = 15 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 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 = 113 nfft = 3375 nkpt = 8
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================================================================================
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P This job should need less than 1.638 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.140 Mbytes ; DEN or POT disk file : 0.028 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 = 10 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 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 = 28 nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.907 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.010 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 = 10 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 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 = 28 nfft = 1000 nkpt = 8
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================================================================================
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P This job should need less than 0.907 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.036 Mbytes ; DEN or POT disk file : 0.010 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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ecut1 4.00000000E+00 Hartree
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ecut2 1.49923969E+00 Hartree
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ecut3 1.49923969E+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 1.49923969E+00 Hartree
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ecutwfn3 1.49923969E+00 Hartree
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enunit 2
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- fftalg 512
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freqremax1 0.00000000E+00 Hartree
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freqremax2 1.00000000E+00 Hartree
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freqremax3 0.00000000E+00 Hartree
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getscr1 0
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getscr2 0
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getscr3 2
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getwfk1 0
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getwfk2 1
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getwfk3 1
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gwcalctyp1 0
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gwcalctyp2 2
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gwcalctyp3 2
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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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istwfk 1 0 1 0 0 0 1 0
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jdtset 1 2 3
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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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nband 10
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ndtset 3
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nfreqim1 -1
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nfreqim2 4
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nfreqim3 -1
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nfreqre1 -1
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nfreqre2 8
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nfreqre3 -1
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ngfft1 15 15 15
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ngfft2 10 10 10
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ngfft3 10 10 10
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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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npwsigx1 0
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npwsigx2 27
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npwsigx3 27
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npwwfn1 0
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npwwfn2 27
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npwwfn3 27
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nstep 20
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver1 0
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optdriver2 3
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optdriver3 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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toldfe1 1.00000000E-08 Hartree
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toldfe2 0.00000000E+00 Hartree
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toldfe3 0.00000000E+00 Hartree
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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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================================================================================
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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: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
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cutoff_energies: {ecut: 4.0, 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= 15 15 15
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ecut(hartree)= 4.000 => boxcut(ratio)= 2.15366
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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 103.359 103.290
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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: 20, nline: 4, wfoptalg: 0, }
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tolerances: {toldfe: 1.00E-08, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -8.8252451726452 -8.825E+00 8.037E-03 2.229E+00
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ETOT 2 -8.8296244581875 -4.379E-03 5.901E-05 9.870E-02
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ETOT 3 -8.8297455470592 -1.211E-04 1.640E-04 2.011E-03
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ETOT 4 -8.8297470661129 -1.519E-06 3.108E-05 5.430E-06
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ETOT 5 -8.8297470720674 -5.954E-09 2.978E-05 5.902E-09
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ETOT 6 -8.8297470720721 -4.716E-12 6.428E-06 6.415E-11
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At SCF step 6, etot is converged :
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for the second time, diff in etot= 4.716E-12 < toldfe= 1.000E-08
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 2.27124077E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 2.27124077E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 2.27124077E-04 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 0.0000000, 5.1315000, 5.1315000, ]
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- [ 5.1315000, 0.0000000, 5.1315000, ]
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- [ 5.1315000, 5.1315000, 0.0000000, ]
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lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.7024832E+02
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convergence: {deltae: -4.716E-12, res2: 6.415E-11, residm: 6.428E-06, diffor: null, }
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etotal : -8.82974707E+00
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entropy : 0.00000000E+00
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fermie : 2.16158158E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 2.27124077E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 2.27124077E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 2.27124077E-04, ]
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pressure_GPa: -6.6822E+00
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
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- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 1.79072543
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2 2.00000 1.73926220
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 81.225E-09; max= 64.283E-07
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reduced coordinates (array xred) for 2 atoms
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0.000000000000 0.000000000000 0.000000000000
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0.250000000000 0.250000000000 0.250000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 0.000000000000 0.000000000000
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2 0.000000000000 0.000000000000 0.000000000000
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|
|
|
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 t74_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.21616 Average Vxc (hartree)= -0.35243
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.21984 0.21616 0.21616 0.21616 0.30763 0.30763 0.30763 0.33251
|
|
0.49702 0.51568
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Fermi (or HOMO) energy (eV) = 5.88196 Average Vxc (eV)= -9.59021
|
|
Eigenvalues ( eV ) for nkpt= 8 k points:
|
|
kpt# 1, nband= 10, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-5.98220 5.88196 5.88196 5.88196 8.37093 8.37093 8.37093 9.04811
|
|
13.52453 14.03228
|
|
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 : 2.96410207065232E+00
|
|
hartree : 5.43236254977582E-01
|
|
xc : -3.53253193218807E+00
|
|
Ewald energy : -8.39800922793231E+00
|
|
psp_core : 8.48919894711432E-02
|
|
local_psp : -2.51053572180807E+00
|
|
non_local_psp : 2.01909949475527E+00
|
|
total_energy : -8.82974707207214E+00
|
|
total_energy_eV : -2.40269636964866E+02
|
|
band_energy : 2.45124870416218E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 2.27124077E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 2.27124077E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 2.27124077E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -6.6822E+00 GPa]
|
|
- sigma(1 1)= 6.68221991E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 6.68221991E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 6.68221991E+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: 28, }
|
|
cutoff_energies: {ecut: 1.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 2, }
|
|
...
|
|
|
|
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
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- 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
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/14si.pspnc
|
|
- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
- 14.00000 4.00000 940714 znucl, zion, pspdat
|
|
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
|
|
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
|
|
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
|
|
pspatm : epsatm= 1.43386982
|
|
--- l ekb(1:nproj) -->
|
|
0 3.287949
|
|
1 1.849886
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== 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 = 12x 12x 12
|
|
total number of points = 1728
|
|
|
|
|
|
- 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
|
|
|
|
Number of electrons calculated from density = 7.8959; Expected = 8.0000
|
|
average of density, n = 0.029217
|
|
r_s = 2.0141
|
|
omega_plasma = 16.4883 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 3.887341E+00 0.000000E+00
|
|
3 7.774681E+00 0.000000E+00
|
|
4 1.166202E+01 0.000000E+00
|
|
5 1.554936E+01 0.000000E+00
|
|
6 1.943670E+01 0.000000E+00
|
|
7 2.332404E+01 0.000000E+00
|
|
8 2.721138E+01 0.000000E+00
|
|
9 0.000000E+00 4.073164E+00
|
|
10 0.000000E+00 1.116495E+01
|
|
11 0.000000E+00 2.351248E+01
|
|
12 0.000000E+00 4.501076E+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 -10.816 -0.000 -0.115 -0.000 -0.101 -0.002 -0.106 0.001
|
|
-0.000 0.000 -4.811 0.000 0.041 0.000 0.047 0.000 0.044
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.000 -0.001 -0.000 0.002 0.001 -0.002 -0.001 0.001 0.000
|
|
-0.000 0.000 -0.001 -0.001 0.002 0.001 -0.002 -0.000 0.001
|
|
|
|
2 0.000 -12.871 4.326 -1.589 -1.124 -1.576 -1.126 -1.581 -1.123
|
|
0.001 -4.982 -5.468 1.224 -1.164 1.224 -1.159 1.224 -1.162
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.000 0.000 -0.000 -0.000 0.001 0.000 -0.001 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -28.937 2.584 -1.940 -1.151 -1.963 -1.141 -1.974 -1.137
|
|
-0.000 -13.434 -6.576 -2.192 3.071 -2.204 3.040 -2.205 3.031
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 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 -2.160 3.030 -1.365 -0.994 -1.340 -0.982 -1.346 -1.004
|
|
0.000 -11.532 -0.739 2.879 0.450 2.878 0.471 2.878 0.464
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 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 13.830 1.897 -2.419 0.475 -2.356 0.453 -2.369 0.491
|
|
0.000 -4.191 5.385 -0.203 -3.078 -0.201 -3.025 -0.201 -3.035
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 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 8.389 0.266 -0.353 -1.672 -0.416 -1.644 -0.401 -1.714
|
|
0.000 -6.044 2.828 0.079 0.987 0.091 0.801 0.089 0.845
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 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 4.132 0.019 -0.053 0.004 -0.095 0.008 -0.085 0.002
|
|
0.000 -0.077 1.215 0.001 0.165 0.002 0.162 0.002 0.163
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 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 2.501 0.011 -0.032 0.001 -0.050 0.003 -0.046 -0.001
|
|
0.000 -0.034 0.788 0.000 0.077 0.001 0.072 0.001 0.074
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [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 -8.685 -0.000 -0.063 -0.000 -0.049 -0.002 -0.053 0.002
|
|
-0.000 0.000 -3.558 0.000 0.032 0.000 0.038 0.000 0.035
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [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 -4.645 -0.000 0.013 -0.000 0.025 -0.002 0.022 0.001
|
|
-0.000 0.000 -1.726 0.000 -0.010 0.000 -0.004 0.000 -0.006
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [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 -1.815 -0.000 0.015 -0.000 0.022 -0.001 0.020 0.001
|
|
-0.000 0.000 -0.640 0.000 -0.021 0.000 -0.017 0.000 -0.018
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [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 -0.600 -0.000 0.006 -0.000 0.009 -0.000 0.008 0.000
|
|
-0.000 0.000 -0.207 0.000 -0.010 0.000 -0.009 0.000 -0.009
|
|
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 21.7630
|
|
dielectric constant without local fields = 23.4251
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 16.60 [%]
|
|
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
|
|
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
|
|
-0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.046 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
|
|
-0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.001 0.006 -0.003 -0.017 0.008 0.017 -0.008 -0.006 0.003
|
|
-0.009 0.003 0.006 -0.008 -0.017 0.008 0.017 -0.003 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.001 0.003 -0.006 -0.008 0.017 0.008 -0.017 -0.003 0.006
|
|
-0.009 -0.006 -0.003 0.017 0.008 -0.017 -0.008 0.006 0.003
|
|
|
|
|
|
Upper and lower wings at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.379 -0.013 0.044 0.039 -0.131 -0.039 0.131 0.013 -0.044
|
|
-0.126 -0.044 -0.013 0.131 0.039 -0.131 -0.039 0.044 0.013
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.379 -0.044 0.013 0.131 -0.039 -0.131 0.039 0.044 -0.013
|
|
-0.126 0.013 0.044 -0.039 -0.131 0.039 0.131 -0.013 -0.044
|
|
|
|
|
|
Upper and lower wings at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.348 0.042 -0.001 -0.124 0.003 0.124 -0.003 -0.042 0.001
|
|
-0.193 0.001 0.041 -0.003 -0.123 0.003 0.123 -0.001 -0.041
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.348 0.001 -0.042 -0.003 0.124 0.003 -0.124 -0.001 0.042
|
|
-0.193 -0.041 -0.001 0.123 0.003 -0.123 -0.003 0.041 0.001
|
|
|
|
|
|
Upper and lower wings at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.004 0.291 -0.115 -0.855 0.387 0.855 -0.387 -0.291 0.115
|
|
-0.913 0.111 0.293 -0.384 -0.855 0.384 0.855 -0.111 -0.293
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.004 0.115 -0.294 -0.387 0.855 0.387 -0.855 -0.115 0.294
|
|
-0.913 -0.291 -0.112 0.855 0.384 -0.855 -0.384 0.291 0.112
|
|
|
|
|
|
Upper and lower wings at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
2.345 -0.276 -0.373 0.829 1.264 -0.829 -1.264 0.275 0.373
|
|
-9.432 0.380 -0.257 -1.261 0.815 1.261 -0.816 -0.381 0.257
|
|
1 2 3 4 5 6 7 8 9
|
|
2.345 0.384 0.270 -1.265 -0.828 1.266 0.828 -0.384 -0.270
|
|
-9.432 0.263 -0.370 -0.816 1.260 0.816 -1.261 -0.263 0.370
|
|
|
|
|
|
Upper and lower wings at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
2.790 -0.055 0.048 0.171 -0.148 -0.171 0.148 0.055 -0.048
|
|
-0.137 -0.049 -0.056 0.149 0.172 -0.149 -0.172 0.049 0.056
|
|
1 2 3 4 5 6 7 8 9
|
|
2.790 -0.048 0.055 0.148 -0.171 -0.148 0.171 0.048 -0.055
|
|
-0.137 0.056 0.049 -0.172 -0.149 0.172 0.149 -0.056 -0.049
|
|
|
|
|
|
Upper and lower wings at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.835 -0.022 0.020 0.067 -0.062 -0.067 0.062 0.022 -0.020
|
|
-0.041 -0.020 -0.022 0.062 0.067 -0.062 -0.067 0.020 0.022
|
|
1 2 3 4 5 6 7 8 9
|
|
1.835 -0.020 0.022 0.062 -0.067 -0.062 0.067 0.020 -0.022
|
|
-0.041 0.022 0.020 -0.067 -0.062 0.067 0.062 -0.022 -0.020
|
|
|
|
|
|
Upper and lower wings at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.102 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
|
|
0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.102 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
|
|
0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
|
|
|
|
|
|
Upper and lower wings at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.325 0.008 -0.008 -0.025 0.025 0.025 -0.025 -0.008 0.008
|
|
-0.000 0.008 0.008 -0.025 -0.025 0.025 0.025 -0.008 -0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
0.325 0.008 -0.008 -0.025 0.025 0.025 -0.025 -0.008 0.008
|
|
-0.000 -0.008 -0.008 0.025 0.025 -0.025 -0.025 0.008 0.008
|
|
|
|
|
|
Upper and lower wings at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.650 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
|
|
-0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.650 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006
|
|
-0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006
|
|
|
|
|
|
Upper and lower wings at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.867 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
|
|
-0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
0.867 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003
|
|
-0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -7.729 -1.152 2.530 -0.580 -1.404 -0.581 -1.405 -0.580 -1.398
|
|
0.000 -1.153 -2.533 -0.581 1.403 -0.579 1.400 -0.584 1.402
|
|
|
|
2 -1.152 -8.683 -0.005 -0.258 -0.000 -0.251 -0.010 -0.270 0.009
|
|
1.153 0.000 -4.040 -0.006 0.141 0.013 0.140 -0.026 0.130
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -12.030 -0.984 3.922 -0.659 -1.966 -0.660 -1.966 -0.660 -1.959
|
|
-1.225 -0.117 -3.853 -0.942 1.780 -0.940 1.776 -0.945 1.778
|
|
|
|
2 -0.116 -12.136 0.824 -0.065 -0.111 -0.059 -0.120 -0.078 -0.101
|
|
0.985 -1.964 -5.360 0.266 0.348 0.287 0.347 0.246 0.336
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 17.854 5.436 -0.155 3.669 1.286 3.667 1.291 3.667 1.301
|
|
-8.490 -3.535 5.447 1.672 -5.303 1.673 -5.313 1.666 -5.311
|
|
|
|
2 -3.534 -11.115 4.938 -0.100 -2.035 -0.094 -2.046 -0.117 -2.022
|
|
-5.435 -10.392 -1.882 -1.316 -0.797 -1.292 -0.804 -1.340 -0.817
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 4.095 2.357 -0.136 -1.177 0.277 -1.177 0.271 -1.177 0.283
|
|
-1.125 -0.388 4.256 0.678 -1.930 0.682 -1.930 0.673 -1.927
|
|
|
|
2 -0.387 -2.159 10.315 -1.642 -1.866 -1.647 -1.857 -1.683 -1.850
|
|
-2.356 -10.535 3.322 0.461 -2.606 0.474 -2.632 0.432 -2.657
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.925 1.484 -0.424 0.092 0.323 0.085 0.331 0.091 0.314
|
|
-0.214 0.932 1.679 0.179 -1.044 0.179 -1.045 0.176 -1.043
|
|
|
|
2 0.937 4.555 3.710 2.262 3.139 2.279 3.153 2.272 3.128
|
|
-1.478 -8.895 4.934 0.081 -1.069 0.095 -1.080 0.060 -1.041
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.032 0.529 -0.525 0.016 0.277 0.015 0.290 0.016 0.265
|
|
-0.025 0.466 0.552 0.040 -0.283 0.041 -0.281 0.039 -0.284
|
|
|
|
2 0.471 6.637 0.134 0.382 0.250 0.413 0.319 0.356 0.181
|
|
-0.521 -1.242 1.768 0.049 1.104 0.154 1.069 -0.056 1.139
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.684 0.318 -0.313 -0.024 0.163 -0.023 0.166 -0.024 0.157
|
|
-0.012 0.310 0.326 -0.022 -0.167 -0.026 -0.164 -0.017 -0.168
|
|
|
|
2 0.307 3.558 0.019 -0.148 0.005 -0.171 0.016 -0.122 -0.004
|
|
-0.321 -0.074 1.103 0.020 0.216 -0.028 0.219 0.067 0.225
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.482 0.207 -0.216 -0.006 0.117 -0.006 0.118 -0.006 0.114
|
|
-0.008 0.203 0.224 -0.006 -0.120 -0.008 -0.119 -0.003 -0.120
|
|
|
|
2 0.202 2.069 0.011 -0.065 0.001 -0.075 0.006 -0.055 -0.004
|
|
-0.208 -0.029 0.712 0.007 0.085 -0.013 0.085 0.027 0.089
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.178 -1.051 1.804 -0.373 -0.961 -0.373 -0.962 -0.373 -0.955
|
|
0.000 -1.052 -1.807 -0.373 0.960 -0.371 0.957 -0.376 0.959
|
|
|
|
2 -1.051 -6.907 -0.005 -0.150 -0.000 -0.144 -0.009 -0.162 0.008
|
|
1.052 0.000 -3.181 -0.006 0.144 0.013 0.144 -0.025 0.135
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.846 -0.527 0.709 -0.087 -0.388 -0.088 -0.389 -0.087 -0.385
|
|
0.000 -0.527 -0.711 -0.088 0.388 -0.086 0.386 -0.090 0.387
|
|
|
|
2 -0.527 -3.695 -0.003 -0.006 -0.000 -0.000 -0.006 -0.014 0.006
|
|
0.527 0.000 -1.615 -0.005 0.039 0.010 0.039 -0.019 0.033
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.537 -0.183 0.222 -0.014 -0.122 -0.014 -0.123 -0.014 -0.121
|
|
0.000 -0.184 -0.223 -0.014 0.122 -0.013 0.121 -0.015 0.122
|
|
|
|
2 -0.183 -1.451 -0.001 0.017 0.000 0.020 -0.003 0.013 0.003
|
|
0.184 0.000 -0.594 -0.002 -0.007 0.005 -0.007 -0.010 -0.010
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.157 -0.057 0.067 -0.003 -0.037 -0.003 -0.037 -0.003 -0.036
|
|
0.000 -0.057 -0.067 -0.003 0.037 -0.002 0.036 -0.003 0.037
|
|
|
|
2 -0.057 -0.482 -0.000 0.008 0.000 0.009 -0.001 0.007 0.001
|
|
0.057 0.000 -0.190 -0.001 -0.007 0.002 -0.006 -0.004 -0.008
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 65.73 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -11.986 -0.917 3.029 -1.454 -1.523 -1.457 -1.534 -1.455 -1.507
|
|
0.000 -0.918 -3.042 -1.456 1.521 -1.451 1.515 -1.466 1.522
|
|
|
|
2 -0.917 -6.596 -0.001 0.602 0.001 0.602 -0.002 0.588 0.004
|
|
0.918 0.000 -3.385 -0.005 0.124 0.013 0.124 -0.024 0.121
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -13.854 -3.258 3.258 -0.779 -1.451 -0.782 -1.462 -0.781 -1.433
|
|
-2.419 -0.760 -3.186 -2.150 1.420 -2.146 1.413 -2.161 1.420
|
|
|
|
2 -0.759 -3.509 2.591 0.469 0.158 0.469 0.155 0.454 0.162
|
|
3.259 -6.024 -1.592 0.506 0.279 0.525 0.280 0.487 0.276
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -30.577 2.130 22.399 -1.759 -4.519 -1.764 -4.528 -1.764 -4.490
|
|
-22.916 -7.201 4.653 -7.769 2.581 -7.766 2.569 -7.783 2.577
|
|
|
|
2 -7.200 -12.170 8.370 0.457 0.055 0.452 0.051 0.436 0.060
|
|
-2.129 -5.958 -8.529 -0.898 -0.798 -0.874 -0.800 -0.921 -0.805
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 8.432 -0.494 1.932 4.457 -2.077 4.472 -2.129 4.513 -2.024
|
|
-15.473 -5.609 2.258 -1.468 -2.646 -1.393 -2.678 -1.499 -2.627
|
|
|
|
2 -5.608 -4.646 3.547 -0.299 -0.505 -0.202 -0.522 -0.239 -0.493
|
|
0.495 -3.882 1.031 -0.489 1.233 -0.497 1.233 -0.520 1.225
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 7.812 1.096 -1.107 0.267 1.066 0.273 1.138 0.266 0.992
|
|
-0.962 -0.196 1.504 1.151 -1.615 1.136 -1.599 1.172 -1.630
|
|
|
|
2 -0.189 0.329 1.192 0.315 1.028 0.340 1.040 0.305 1.015
|
|
-1.089 -4.424 1.296 0.565 0.582 0.604 0.572 0.526 0.592
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 3.861 1.169 -0.760 -0.048 0.528 -0.049 0.543 -0.045 0.513
|
|
-0.196 0.910 0.797 0.549 -0.660 0.461 -0.657 0.638 -0.662
|
|
|
|
2 0.884 4.655 0.191 -0.754 -0.011 -0.993 -0.007 -0.510 -0.014
|
|
-1.187 -2.631 0.966 1.096 -0.754 0.817 -0.760 1.375 -0.752
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 2.326 0.463 -0.476 0.170 0.327 0.174 0.338 0.169 0.310
|
|
-0.037 0.446 0.500 0.170 -0.325 0.160 -0.314 0.182 -0.325
|
|
|
|
2 0.443 2.299 0.016 -0.176 0.030 -0.188 0.054 -0.156 0.016
|
|
-0.465 -0.056 0.727 0.014 0.311 -0.020 0.320 0.047 0.332
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.582 0.284 -0.326 0.138 0.229 0.140 0.234 0.137 0.223
|
|
-0.022 0.278 0.341 0.136 -0.235 0.131 -0.233 0.142 -0.236
|
|
|
|
2 0.277 1.341 0.007 -0.093 0.001 -0.099 0.003 -0.084 -0.002
|
|
-0.286 -0.019 0.463 0.006 0.105 -0.009 0.106 0.022 0.107
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -9.358 -0.880 2.270 -1.167 -1.125 -1.170 -1.135 -1.168 -1.110
|
|
0.000 -0.881 -2.282 -1.169 1.123 -1.165 1.117 -1.178 1.124
|
|
|
|
2 -0.880 -5.033 -0.001 0.396 0.001 0.397 -0.002 0.383 0.004
|
|
0.881 0.000 -2.531 -0.005 0.001 0.012 0.001 -0.022 -0.002
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.437 -0.543 1.005 -0.515 -0.579 -0.517 -0.586 -0.516 -0.569
|
|
0.000 -0.544 -1.013 -0.517 0.578 -0.513 0.574 -0.523 0.579
|
|
|
|
2 -0.543 -2.569 -0.001 0.171 0.001 0.173 -0.002 0.162 0.003
|
|
0.544 0.000 -1.201 -0.004 -0.052 0.009 -0.052 -0.017 -0.054
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.508 -0.216 0.329 -0.161 -0.209 -0.162 -0.212 -0.161 -0.205
|
|
0.000 -0.216 -0.332 -0.162 0.208 -0.159 0.207 -0.165 0.209
|
|
|
|
2 -0.216 -0.981 -0.000 0.063 0.000 0.064 -0.001 0.058 0.001
|
|
0.216 0.000 -0.415 -0.002 -0.036 0.005 -0.036 -0.009 -0.037
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.465 -0.071 0.100 -0.047 -0.066 -0.048 -0.067 -0.047 -0.064
|
|
0.000 -0.071 -0.101 -0.048 0.066 -0.047 0.065 -0.049 0.066
|
|
|
|
2 -0.071 -0.322 -0.000 0.021 0.000 0.021 -0.000 0.019 0.000
|
|
0.071 0.000 -0.129 -0.001 -0.015 0.002 -0.015 -0.003 -0.015
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 44.01 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -9.836 -1.651 0.155 0.156 -1.652 0.156 -1.652 -1.651 0.155
|
|
0.000 -1.652 -0.156 0.155 1.651 0.155 1.651 -1.652 -0.156
|
|
|
|
2 -1.651 -9.344 -0.003 -0.234 -0.000 -0.212 -0.000 -0.103 -0.001
|
|
1.652 0.000 -3.370 -0.031 0.246 0.017 0.251 0.000 -0.122
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -18.078 -2.555 0.112 0.808 -3.076 0.808 -3.076 -2.555 0.112
|
|
-5.253 -3.076 -0.808 0.112 2.555 0.112 2.555 -3.076 -0.808
|
|
|
|
2 -3.076 -9.610 2.002 -0.392 -0.036 -0.369 -0.036 -0.884 0.030
|
|
2.555 -3.934 -2.130 -0.141 0.406 -0.086 0.411 0.959 -0.152
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.064 1.127 0.370 2.001 -2.707 2.001 -2.707 1.127 0.370
|
|
-10.234 -2.707 -2.001 0.370 -1.127 0.370 -1.127 -2.707 -2.001
|
|
|
|
2 -2.707 -17.145 3.501 -0.769 -0.668 -0.750 -0.668 0.420 -1.528
|
|
-1.127 -8.031 -9.146 -1.438 0.140 -1.332 0.144 -0.925 3.152
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 5.479 1.542 0.484 -0.776 0.225 -0.776 0.225 1.542 0.484
|
|
-1.221 0.225 0.776 0.484 -1.542 0.484 -1.542 0.225 0.776
|
|
|
|
2 0.226 -4.148 4.166 1.237 -0.344 1.285 -0.342 -0.440 -0.287
|
|
-1.541 -4.677 -1.362 0.094 -0.146 0.008 -0.144 0.099 0.196
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 2.465 1.464 0.320 -0.929 0.327 -0.929 0.327 1.464 0.320
|
|
-0.378 0.327 0.929 0.320 -1.464 0.320 -1.464 0.327 0.929
|
|
|
|
2 0.330 2.182 6.212 -0.157 -0.756 -0.288 -0.780 -0.863 1.924
|
|
-1.461 -9.547 2.099 2.327 -1.784 2.552 -1.846 -1.620 -1.602
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.356 0.519 0.052 -0.424 0.424 -0.424 0.424 0.519 0.052
|
|
-0.098 0.424 0.424 0.052 -0.519 0.052 -0.519 0.424 0.424
|
|
|
|
2 0.426 7.044 1.149 0.691 2.828 0.710 2.828 -0.145 -0.139
|
|
-0.516 -9.556 3.366 0.129 0.625 0.012 0.607 1.972 0.565
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.884 0.259 -0.107 -0.112 0.252 -0.112 0.252 0.259 -0.107
|
|
-0.016 0.252 0.112 -0.107 -0.259 -0.107 -0.259 0.252 0.112
|
|
|
|
2 0.251 3.989 0.022 -0.069 0.006 -0.119 0.006 -0.353 -0.006
|
|
-0.260 -0.107 1.082 0.012 0.219 0.023 0.214 0.029 0.061
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.622 0.177 -0.064 -0.066 0.172 -0.066 0.172 0.177 -0.064
|
|
-0.010 0.172 0.066 -0.064 -0.177 -0.064 -0.177 0.172 0.066
|
|
|
|
2 0.172 2.218 0.010 -0.032 0.001 -0.053 0.001 -0.109 -0.000
|
|
-0.177 -0.031 0.675 0.009 0.093 0.005 0.090 0.002 0.041
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -6.651 -1.205 0.109 0.110 -1.205 0.110 -1.205 -1.205 0.109
|
|
0.000 -1.205 -0.110 0.109 1.205 0.109 1.205 -1.205 -0.110
|
|
|
|
2 -1.205 -7.329 -0.003 -0.157 -0.000 -0.136 -0.000 -0.009 -0.001
|
|
1.205 0.000 -2.593 -0.027 0.155 0.015 0.160 0.000 0.039
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.348 -0.507 0.085 0.086 -0.508 0.086 -0.508 -0.507 0.085
|
|
0.000 -0.508 -0.086 0.085 0.507 0.085 0.507 -0.508 -0.086
|
|
|
|
2 -0.507 -3.884 -0.002 -0.032 -0.000 -0.015 -0.000 0.052 -0.000
|
|
0.508 0.000 -1.386 -0.016 0.020 0.007 0.024 0.000 0.035
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.685 -0.166 0.041 0.041 -0.166 0.041 -0.166 -0.166 0.041
|
|
0.000 -0.166 -0.041 0.041 0.166 0.041 0.166 -0.166 -0.041
|
|
|
|
2 -0.166 -1.528 -0.001 0.003 -0.000 0.011 -0.000 0.036 -0.000
|
|
0.166 0.000 -0.532 -0.007 -0.015 0.002 -0.013 0.000 -0.001
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.201 -0.051 0.014 0.014 -0.051 0.014 -0.051 -0.051 0.014
|
|
0.000 -0.051 -0.014 0.014 0.051 0.014 0.051 -0.051 -0.014
|
|
|
|
2 -0.051 -0.509 -0.000 0.003 -0.000 0.006 -0.000 0.015 -0.000
|
|
0.051 0.000 -0.173 -0.002 -0.009 0.000 -0.008 0.000 -0.003
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 60.06 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -13.792 -1.286 0.654 -1.104 -1.714 -1.110 -1.711 -1.652 -0.939
|
|
0.000 -1.286 -0.649 -1.114 1.715 -1.116 1.717 -1.642 0.924
|
|
|
|
2 -1.286 -7.180 0.000 0.306 0.005 0.314 -0.002 0.366 -0.003
|
|
1.286 0.000 -2.947 -0.025 0.199 0.010 0.202 0.011 -0.071
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -19.799 -2.160 0.892 -1.547 -2.297 -1.554 -2.294 -2.332 -0.880
|
|
-2.318 -1.919 -0.924 -1.986 1.659 -1.989 1.661 -1.995 1.133
|
|
|
|
2 -1.919 -8.520 1.029 -0.039 -0.162 -0.030 -0.170 0.962 0.719
|
|
2.161 -2.574 -2.705 0.323 0.317 0.361 0.320 -1.556 -0.112
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.522 2.459 2.111 3.125 -1.550 3.112 -1.543 -1.207 -8.106
|
|
-17.552 -0.942 -6.536 -2.384 -0.974 -2.388 -0.969 -5.652 3.252
|
|
|
|
2 -0.942 -5.546 0.965 0.425 -0.063 0.435 -0.071 1.880 -0.433
|
|
-2.459 -7.807 -2.226 -0.446 -1.582 -0.394 -1.578 -0.008 -1.037
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 11.743 6.103 2.280 5.259 -4.694 4.557 -4.666 2.877 -0.341
|
|
-20.360 -4.382 7.632 -0.181 -5.048 -0.433 -5.121 -3.714 -8.684
|
|
|
|
2 -4.388 0.673 7.628 0.429 -1.847 0.157 -1.891 -0.637 -0.649
|
|
-6.116 -14.059 3.383 -1.752 -1.332 -1.407 -1.357 -0.837 -1.802
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 7.243 2.276 -0.858 -0.302 0.699 -0.321 0.751 1.738 1.794
|
|
-1.328 -0.042 1.722 0.544 -1.878 0.514 -1.876 0.794 -0.181
|
|
|
|
2 -0.038 1.688 1.972 0.952 0.740 0.817 0.866 0.118 4.526
|
|
-2.273 -9.701 1.797 0.750 -0.154 0.563 -0.238 -0.702 -1.076
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 3.487 0.765 -0.498 -0.014 0.660 -0.015 0.661 0.697 0.554
|
|
-0.085 0.674 0.517 0.055 -0.735 0.057 -0.736 0.713 -0.524
|
|
|
|
2 0.684 3.164 0.059 -0.146 0.258 -0.166 0.246 0.502 0.014
|
|
-0.753 -0.738 0.982 0.029 0.463 -0.015 0.465 0.008 -0.023
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 2.139 0.452 -0.311 0.019 0.367 0.020 0.358 0.307 0.200
|
|
-0.035 0.431 0.319 0.028 -0.373 0.029 -0.371 0.293 -0.195
|
|
|
|
2 0.429 2.940 0.026 -0.149 0.012 -0.157 0.025 -0.487 -0.010
|
|
-0.454 -0.123 0.832 0.037 0.297 0.015 0.297 0.041 0.112
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.458 0.273 -0.200 0.038 0.240 0.038 0.239 0.231 0.163
|
|
-0.021 0.266 0.203 0.041 -0.247 0.041 -0.246 0.218 -0.163
|
|
|
|
2 0.265 1.568 0.006 -0.072 -0.000 -0.077 0.004 -0.133 0.001
|
|
-0.273 -0.022 0.499 0.016 0.116 0.003 0.116 -0.010 0.058
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -10.054 -1.055 0.620 -0.835 -1.239 -0.841 -1.237 -1.300 -0.898
|
|
0.000 -1.055 -0.616 -0.845 1.240 -0.847 1.242 -1.292 0.884
|
|
|
|
2 -1.055 -5.521 0.000 0.152 0.004 0.161 -0.002 0.377 -0.003
|
|
1.055 0.000 -2.249 -0.023 0.030 0.009 0.033 0.011 0.002
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.330 -0.563 0.407 -0.307 -0.588 -0.310 -0.588 -0.621 -0.511
|
|
0.000 -0.563 -0.404 -0.313 0.590 -0.314 0.590 -0.615 0.503
|
|
|
|
2 -0.563 -2.849 0.000 0.081 0.003 0.087 -0.002 0.191 -0.002
|
|
0.563 0.000 -1.143 -0.016 -0.056 0.005 -0.054 0.008 -0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.421 -0.213 0.163 -0.080 -0.210 -0.080 -0.210 -0.214 -0.178
|
|
0.000 -0.214 -0.161 -0.082 0.211 -0.083 0.211 -0.212 0.174
|
|
|
|
2 -0.213 -1.100 0.000 0.037 0.001 0.040 -0.001 0.073 -0.001
|
|
0.214 0.000 -0.417 -0.008 -0.041 0.002 -0.040 0.004 -0.011
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.434 -0.069 0.053 -0.021 -0.067 -0.021 -0.067 -0.067 -0.054
|
|
0.000 -0.069 -0.053 -0.022 0.067 -0.022 0.067 -0.066 0.053
|
|
|
|
2 -0.069 -0.364 0.000 0.013 0.000 0.014 -0.000 0.025 -0.000
|
|
0.069 0.000 -0.133 -0.003 -0.017 0.000 -0.016 0.002 -0.006
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 41.30 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -12.713 0.525 -1.384 -1.569 -1.579 -1.573 -1.568 -1.384 0.520
|
|
0.000 0.520 1.384 -1.568 1.573 -1.579 1.569 -1.384 -0.525
|
|
|
|
2 0.525 -13.492 0.004 0.859 -0.002 0.879 0.004 -0.033 -0.000
|
|
-0.520 0.000 -3.140 -0.008 0.105 0.020 0.117 0.005 -1.655
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -13.027 -1.519 -2.269 -0.139 -2.441 -0.144 -2.430 -1.235 1.443
|
|
-9.808 1.443 1.235 -2.430 0.144 -2.441 0.139 -2.269 1.519
|
|
|
|
2 1.448 -13.438 3.752 -0.349 0.995 -0.328 1.002 -1.796 3.751
|
|
1.525 -9.991 -1.574 1.032 0.850 1.063 0.863 0.257 -3.997
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -12.355 3.521 -6.363 -0.478 -5.504 -0.495 -5.500 0.874 4.114
|
|
-22.051 4.114 -0.874 -5.500 0.495 -5.504 0.478 -6.363 -3.521
|
|
|
|
2 4.122 -23.706 4.380 -0.179 -1.081 -0.154 -1.063 -3.827 7.832
|
|
-3.513 -17.862 -8.193 -0.225 -0.332 -0.182 -0.314 -2.210 -1.643
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 11.017 -2.679 -1.288 1.992 0.327 2.040 0.436 1.140 0.394
|
|
-5.188 0.394 -1.140 0.436 -2.040 0.327 -1.991 -1.288 2.679
|
|
|
|
2 0.415 -2.549 2.313 0.327 0.230 0.268 0.438 4.529 0.094
|
|
2.703 -8.924 0.765 0.577 -0.312 0.957 -0.163 -0.815 4.777
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 5.537 -1.851 1.183 0.871 0.784 0.939 0.799 2.214 -1.028
|
|
-0.795 -1.028 -2.214 0.799 -0.939 0.784 -0.871 1.183 1.851
|
|
|
|
2 -1.072 17.597 1.781 -1.052 1.556 -1.033 1.290 -2.678 0.893
|
|
1.822 -6.673 4.850 -2.384 -0.786 -2.249 -0.925 1.253 -3.537
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 2.619 -0.566 0.531 0.371 0.525 0.398 0.529 0.821 -0.410
|
|
-0.102 -0.410 -0.821 0.529 -0.398 0.525 -0.371 0.531 0.566
|
|
|
|
2 -0.416 6.980 1.260 0.226 0.246 0.104 0.257 -0.143 0.672
|
|
0.560 -1.524 1.798 -0.326 0.279 -0.209 0.313 -0.389 0.252
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.652 -0.268 0.388 0.193 0.203 0.197 0.185 0.399 -0.256
|
|
-0.028 -0.256 -0.399 0.185 -0.197 0.203 -0.193 0.388 0.268
|
|
|
|
2 -0.259 3.478 0.016 0.023 -0.008 -0.008 0.004 -0.059 0.001
|
|
0.265 -0.058 0.908 -0.002 0.053 -0.009 0.041 -0.005 0.057
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.139 -0.170 0.247 0.153 0.154 0.154 0.147 0.253 -0.164
|
|
-0.017 -0.164 -0.253 0.147 -0.154 0.154 -0.153 0.247 0.170
|
|
|
|
2 -0.166 2.250 0.007 -0.012 -0.001 -0.026 0.001 -0.029 0.001
|
|
0.169 -0.030 0.570 0.000 0.040 -0.004 0.036 -0.003 0.048
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -9.007 0.506 -1.142 -1.156 -1.165 -1.159 -1.155 -1.142 0.501
|
|
0.000 0.501 1.142 -1.155 1.159 -1.165 1.156 -1.142 -0.506
|
|
|
|
2 0.506 -10.346 0.004 0.456 -0.001 0.474 0.004 -0.151 -0.000
|
|
-0.501 0.000 -2.424 -0.007 0.035 0.018 0.046 0.004 -1.200
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.656 0.329 -0.577 -0.501 -0.507 -0.503 -0.499 -0.577 0.326
|
|
0.000 0.326 0.577 -0.499 0.503 -0.507 0.501 -0.577 -0.329
|
|
|
|
2 0.329 -5.116 0.002 0.145 -0.000 0.159 0.002 -0.029 -0.000
|
|
-0.326 0.000 -1.251 -0.004 -0.039 0.011 -0.031 0.003 -0.355
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.157 0.133 -0.209 -0.162 -0.165 -0.162 -0.161 -0.209 0.132
|
|
0.000 0.132 0.209 -0.161 0.162 -0.165 0.162 -0.209 -0.133
|
|
|
|
2 0.133 -1.871 0.001 0.038 0.000 0.044 0.000 0.006 -0.000
|
|
-0.132 0.000 -0.465 -0.001 -0.026 0.004 -0.023 0.002 -0.081
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.349 0.044 -0.067 -0.049 -0.050 -0.049 -0.048 -0.067 0.043
|
|
0.000 0.043 0.067 -0.048 0.049 -0.050 0.049 -0.067 -0.044
|
|
|
|
2 0.044 -0.599 0.000 0.010 0.000 0.012 0.000 0.004 -0.000
|
|
-0.043 0.000 -0.149 -0.000 -0.010 0.001 -0.009 0.001 -0.021
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 46.25 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -14.260 -1.551 -0.849 -0.843 -1.550 -0.843 -1.550 -1.551 -0.849
|
|
0.000 -1.550 0.843 -0.849 1.551 -0.849 1.551 -1.550 0.843
|
|
|
|
2 -1.551 -7.419 -0.002 0.340 -0.000 0.359 -0.000 0.450 -0.000
|
|
1.550 0.000 -2.165 -0.033 0.172 0.023 0.173 0.000 -0.111
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -15.696 -1.808 -0.997 -0.996 -2.375 -0.996 -2.375 -1.808 -0.997
|
|
-6.364 -2.375 0.996 -0.997 1.808 -0.997 1.808 -2.375 0.996
|
|
|
|
2 -2.376 -4.411 1.490 0.415 0.590 0.435 0.590 0.066 -0.468
|
|
1.807 -5.097 -0.716 -0.037 0.863 0.027 0.864 0.728 -0.441
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -39.335 -0.679 -10.436 -0.622 -6.911 -0.622 -6.911 -0.679 -10.436
|
|
-30.467 -6.911 0.622 -10.436 0.679 -10.436 0.679 -6.911 0.622
|
|
|
|
2 -6.913 -12.281 4.607 -2.342 0.716 -2.319 0.716 1.437 -3.849
|
|
0.677 -8.702 -3.985 -2.275 -1.385 -2.167 -1.384 1.116 2.833
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 5.788 0.183 2.531 5.128 -3.413 5.128 -3.414 0.183 2.531
|
|
-8.552 -3.414 -5.128 2.531 -0.183 2.531 -0.183 -3.413 -5.128
|
|
|
|
2 -3.422 -4.233 0.717 1.771 0.081 1.819 0.081 -1.512 -0.742
|
|
-0.195 -4.179 -0.962 -0.248 -0.184 -0.374 -0.174 -0.888 0.339
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 9.315 2.720 1.884 -0.055 0.949 -0.055 0.949 2.720 1.884
|
|
-2.491 0.949 0.055 1.884 -2.720 1.884 -2.720 0.949 0.055
|
|
|
|
2 0.953 6.282 2.761 -0.684 1.144 -0.662 1.144 -2.179 3.735
|
|
-2.717 -5.856 0.378 -0.749 -2.638 -0.895 -2.646 -0.635 -0.683
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 4.660 0.953 0.797 -0.311 0.559 -0.311 0.559 0.953 0.797
|
|
-0.362 0.559 0.311 0.797 -0.953 0.797 -0.953 0.559 0.311
|
|
|
|
2 0.564 2.726 2.593 0.874 1.167 0.809 1.168 -0.176 0.968
|
|
-0.948 -6.665 2.516 -0.181 0.319 -0.078 0.365 0.785 0.887
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 2.754 0.425 0.078 0.076 0.412 0.076 0.412 0.425 0.078
|
|
-0.044 0.412 -0.076 0.078 -0.425 0.078 -0.425 0.412 -0.076
|
|
|
|
2 0.411 2.809 0.023 -0.132 0.007 -0.158 0.007 -0.125 -0.017
|
|
-0.426 -0.133 0.588 0.018 0.230 0.011 0.223 0.067 0.050
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.850 0.272 0.080 0.080 0.265 0.080 0.265 0.272 0.080
|
|
-0.026 0.265 -0.080 0.080 -0.272 0.080 -0.272 0.265 -0.080
|
|
|
|
2 0.265 1.646 0.005 -0.060 0.002 -0.073 0.002 -0.150 -0.001
|
|
-0.272 -0.024 0.396 0.008 0.105 0.002 0.103 0.003 0.009
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -10.765 -1.102 -0.842 -0.836 -1.102 -0.836 -1.102 -1.102 -0.842
|
|
0.000 -1.102 0.836 -0.842 1.102 -0.842 1.102 -1.102 0.836
|
|
|
|
2 -1.102 -5.602 -0.002 0.144 -0.000 0.162 -0.000 0.444 -0.000
|
|
1.102 0.000 -1.515 -0.029 -0.060 0.020 -0.059 0.000 0.047
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.997 -0.576 -0.398 -0.395 -0.575 -0.395 -0.575 -0.576 -0.398
|
|
0.000 -0.575 0.395 -0.398 0.576 -0.398 0.576 -0.575 0.395
|
|
|
|
2 -0.576 -2.901 -0.001 0.059 -0.000 0.072 -0.000 0.218 -0.000
|
|
0.575 0.000 -0.784 -0.017 -0.081 0.010 -0.081 0.000 0.023
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.710 -0.217 -0.121 -0.120 -0.217 -0.120 -0.217 -0.217 -0.121
|
|
0.000 -0.217 0.120 -0.121 0.217 -0.121 0.217 -0.217 0.120
|
|
|
|
2 -0.217 -1.124 -0.000 0.026 -0.000 0.033 -0.000 0.081 0.000
|
|
0.217 0.000 -0.300 -0.006 -0.045 0.003 -0.045 0.000 0.001
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.531 -0.070 -0.034 -0.034 -0.070 -0.034 -0.070 -0.070 -0.034
|
|
0.000 -0.070 0.034 -0.034 0.070 -0.034 0.070 -0.070 0.034
|
|
|
|
2 -0.070 -0.373 -0.000 0.010 -0.000 0.012 -0.000 0.027 0.000
|
|
0.070 0.000 -0.098 -0.002 -0.017 0.001 -0.017 0.000 -0.001
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 7 : 37.88 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -14.645 -1.128 -1.177 -1.549 -1.405 -1.418 -1.553 -1.173 -1.132
|
|
0.000 -1.132 1.173 -1.553 1.418 -1.405 1.549 -1.177 1.128
|
|
|
|
2 -1.128 -14.658 -0.002 0.139 0.000 1.766 0.005 0.093 -0.000
|
|
1.132 0.000 -2.356 -0.022 0.000 0.015 0.229 -0.001 -0.000
|
|
|
|
chi0(G,G') at the 2 th omega 3.8873 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -14.971 -1.292 -1.790 -1.781 -1.152 -0.611 -2.367 -0.996 -3.192
|
|
-8.594 -3.192 0.996 -2.367 0.611 -1.152 1.781 -1.790 1.292
|
|
|
|
2 -3.187 -14.985 2.162 0.570 0.000 -1.122 -0.052 -0.449 -0.000
|
|
1.297 -8.594 -1.623 -1.350 0.000 4.611 0.772 0.857 -0.000
|
|
|
|
chi0(G,G') at the 3 th omega 7.7747 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -18.488 1.926 -3.150 -1.195 -4.940 -2.418 -1.676 -1.262 -0.275
|
|
-10.410 -0.275 1.262 -1.676 2.418 -4.940 1.195 -3.150 -1.926
|
|
|
|
2 -0.265 -18.509 1.556 -4.483 0.000 2.003 -0.655 1.188 -0.000
|
|
-1.916 -10.410 -1.551 -3.105 0.000 2.881 -0.669 0.575 -0.000
|
|
|
|
chi0(G,G') at the 4 th omega 11.6620 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.528 1.271 -0.255 -0.490 -1.690 0.396 -1.891 0.617 1.499
|
|
-7.894 1.500 -0.617 -1.891 -0.396 -1.690 0.490 -0.255 -1.272
|
|
|
|
2 1.602 1.440 0.858 2.177 -0.000 0.543 -0.196 -0.431 -0.000
|
|
-1.103 -7.904 -0.436 -0.794 -0.000 -1.609 -0.650 0.381 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 15.5494 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 11.096 -1.058 -0.082 2.387 2.204 2.118 1.118 1.636 1.065
|
|
-3.801 1.065 -1.636 1.118 -2.118 2.204 -2.387 -0.082 1.058
|
|
|
|
2 0.771 11.095 0.877 -0.254 0.000 -1.709 -0.168 -0.033 0.000
|
|
0.593 -3.803 0.551 0.304 -0.000 -2.116 -0.051 -0.002 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 19.4367 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 5.782 -0.416 0.070 1.156 0.770 0.807 0.820 1.471 -0.232
|
|
-1.105 -0.232 -1.470 0.820 -0.806 0.770 -1.156 0.070 0.416
|
|
|
|
2 -0.218 5.794 0.268 -0.099 0.000 -0.191 0.206 -0.000 0.000
|
|
0.429 -1.105 1.282 0.120 -0.000 -0.920 0.395 0.191 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 23.3240 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 3.164 -0.057 0.429 0.392 0.297 0.288 0.390 0.449 -0.056
|
|
-0.054 -0.056 -0.449 0.390 -0.288 0.297 -0.392 0.429 0.057
|
|
|
|
2 -0.053 3.170 0.017 -0.012 -0.000 0.030 -0.017 -0.076 0.000
|
|
0.060 -0.054 0.521 0.017 0.000 -0.019 -0.087 0.004 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 27.2114 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 2.069 -0.012 0.253 0.278 0.229 0.233 0.271 0.259 -0.014
|
|
-0.029 -0.014 -0.259 0.271 -0.233 0.229 -0.278 0.253 0.012
|
|
|
|
2 -0.012 2.073 0.005 0.004 -0.000 -0.021 -0.002 -0.041 0.000
|
|
0.014 -0.029 0.311 0.009 -0.000 -0.007 -0.003 0.002 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 4.0732 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -10.857 -0.793 -0.941 -1.165 -1.118 -1.129 -1.168 -0.938 -0.797
|
|
0.000 -0.797 0.938 -1.168 1.129 -1.118 1.165 -0.941 0.793
|
|
|
|
2 -0.793 -10.869 -0.002 -0.162 0.000 1.022 0.004 0.127 -0.000
|
|
0.797 0.000 -1.621 -0.020 0.000 0.014 0.157 -0.001 -0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 11.1650 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.095 -0.234 -0.494 -0.597 -0.589 -0.595 -0.599 -0.492 -0.235
|
|
0.000 -0.235 0.492 -0.599 0.595 -0.589 0.597 -0.494 0.234
|
|
|
|
2 -0.234 -5.102 -0.001 -0.113 0.000 0.310 0.003 0.080 -0.000
|
|
0.235 0.000 -0.734 -0.013 0.000 0.009 0.029 -0.001 -0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 23.5125 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.800 -0.044 -0.190 -0.224 -0.215 -0.217 -0.225 -0.189 -0.044
|
|
0.000 -0.044 0.189 -0.225 0.217 -0.215 0.224 -0.190 0.044
|
|
|
|
2 -0.044 -1.803 -0.000 -0.031 0.000 0.075 0.001 0.030 -0.000
|
|
0.044 0.000 -0.260 -0.005 0.000 0.004 0.001 -0.001 -0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 45.0108 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.568 -0.009 -0.062 -0.072 -0.068 -0.068 -0.073 -0.062 -0.009
|
|
0.000 -0.009 0.062 -0.073 0.068 -0.068 0.072 -0.062 0.009
|
|
|
|
2 -0.009 -0.569 -0.000 -0.008 0.000 0.019 0.000 0.010 -0.000
|
|
0.009 0.000 -0.082 -0.002 0.000 0.001 -0.001 -0.000 -0.000
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 8 : 37.03 [%]
|
|
|
|
================================================================================
|
|
== 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: 28, }
|
|
cutoff_energies: {ecut: 1.5, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 2, }
|
|
...
|
|
|
|
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 = 12x 12x 12
|
|
total number of points = 1728
|
|
|
|
Number of electrons calculated from density = 7.8959; Expected = 8.0000
|
|
average of density, n = 0.029217
|
|
r_s = 2.0141
|
|
omega_plasma = 16.4883 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4890 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.7057 [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:
|
|
CONTOUR DEFORMATION
|
|
number of plane-waves for SigmaX 27
|
|
number of plane-waves for SigmaC and W 27
|
|
number of plane-waves for wavefunctions 27
|
|
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 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 27
|
|
dimension of the eps^-1 matrix used 27
|
|
number of plane-waves for wavefunctions 27
|
|
number of bands 10
|
|
number of q-points in IBZ 8
|
|
number of frequencies 12
|
|
number of real frequencies 8
|
|
number of imag frequencies 4
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.489
|
|
QP_gap : 3.309
|
|
Delta_QP_KS: 0.820
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -5.982 -10.140 -16.446 6.958 0.695 -0.439 -9.687 0.453 -5.530
|
|
1 0.000 0.000 0.000 1.076 0.000 0.000 0.748 0.748 0.748
|
|
2 5.882 -10.694 -11.295 2.243 0.818 -0.222 -9.351 1.343 7.225
|
|
2 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
|
|
3 5.882 -10.694 -11.293 2.244 0.818 -0.222 -9.348 1.345 7.227
|
|
3 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
|
|
4 5.882 -10.694 -11.298 2.244 0.818 -0.222 -9.352 1.342 7.224
|
|
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
5 8.371 -9.796 -5.052 -2.114 0.822 -0.216 -7.633 2.162 10.533
|
|
5 0.000 0.000 0.000 0.002 0.000 0.000 0.001 0.001 0.001
|
|
6 8.371 -9.796 -5.041 -2.111 0.822 -0.216 -7.621 2.175 10.546
|
|
6 0.000 0.000 0.000 0.002 0.000 0.000 0.001 0.001 0.001
|
|
7 8.371 -9.796 -5.041 -2.115 0.822 -0.216 -7.625 2.170 10.541
|
|
7 0.000 0.000 0.000 0.002 0.000 0.000 0.001 0.001 0.001
|
|
8 9.048 -10.251 -4.936 -2.662 0.816 -0.225 -8.086 2.165 11.213
|
|
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.250, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.897
|
|
QP_gap : 3.645
|
|
Delta_QP_KS: 0.748
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -5.174 -10.174 -16.119 6.512 0.723 -0.383 -9.764 0.410 -4.764
|
|
1 0.000 0.000 0.000 0.942 0.000 0.000 0.681 0.681 0.681
|
|
2 1.936 -10.182 -12.384 3.156 0.769 -0.300 -9.448 0.734 2.669
|
|
2 0.000 0.000 0.000 0.021 0.000 0.000 0.016 0.016 0.016
|
|
3 5.081 -10.240 -11.152 2.293 0.812 -0.231 -9.118 1.123 6.204
|
|
3 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
4 5.081 -10.240 -11.155 2.294 0.812 -0.231 -9.120 1.120 6.202
|
|
4 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
5 7.978 -9.617 -5.017 -2.325 0.821 -0.218 -7.749 1.868 9.847
|
|
5 0.000 0.000 0.000 0.002 0.000 0.000 0.002 0.002 0.002
|
|
6 9.379 -8.968 -4.352 -2.282 0.825 -0.212 -7.043 1.925 11.304
|
|
6 0.000 0.000 0.000 -0.004 0.000 0.000 -0.003 -0.003 -0.003
|
|
7 9.379 -8.968 -4.339 -2.278 0.825 -0.212 -7.029 1.940 11.319
|
|
7 0.000 0.000 0.000 -0.004 0.000 0.000 -0.003 -0.003 -0.003
|
|
8 12.582 -9.562 -3.692 -2.832 0.796 -0.257 -7.145 2.417 14.999
|
|
8 0.000 0.000 0.000 -0.117 0.000 0.000 -0.093 -0.093 -0.093
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.874
|
|
QP_gap : 3.631
|
|
Delta_QP_KS: 0.757
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -3.665 -10.412 -15.675 5.901 0.719 -0.391 -9.953 0.459 -3.206
|
|
1 0.000 0.000 0.000 0.781 0.000 0.000 0.561 0.561 0.561
|
|
2 -1.133 -9.963 -13.826 4.623 0.696 -0.436 -9.434 0.530 -0.603
|
|
2 0.000 0.000 0.000 0.310 0.000 0.000 0.216 0.216 0.216
|
|
3 4.611 -10.325 -11.520 2.487 0.806 -0.240 -9.283 1.042 5.653
|
|
3 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
4 4.611 -10.325 -11.516 2.486 0.806 -0.240 -9.281 1.044 5.655
|
|
4 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
5 7.484 -9.723 -5.222 -2.306 0.821 -0.219 -7.922 1.801 9.286
|
|
5 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
|
|
6 9.272 -8.798 -4.155 -2.361 0.826 -0.211 -6.913 1.885 11.157
|
|
6 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
7 9.272 -8.798 -4.156 -2.360 0.826 -0.211 -6.913 1.885 11.157
|
|
7 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
8 13.370 -7.633 -1.927 -3.202 0.812 -0.232 -5.600 2.033 15.403
|
|
8 0.000 0.000 0.000 -0.215 0.000 0.000 -0.174 -0.174 -0.174
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.250, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.064
|
|
QP_gap : 3.790
|
|
Delta_QP_KS: 0.726
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -4.892 -10.184 -16.006 6.389 0.730 -0.370 -9.771 0.414 -4.478
|
|
1 0.000 0.000 0.000 0.912 0.000 0.000 0.665 0.665 0.665
|
|
2 2.435 -10.371 -12.397 2.997 0.779 -0.283 -9.614 0.757 3.192
|
|
2 0.000 0.000 0.000 0.008 0.000 0.000 0.006 0.006 0.006
|
|
3 3.914 -10.166 -11.555 2.587 0.800 -0.250 -9.208 0.958 4.872
|
|
3 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004
|
|
4 3.914 -10.166 -11.544 2.586 0.800 -0.250 -9.199 0.966 4.880
|
|
4 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004
|
|
5 6.978 -9.053 -4.876 -2.125 0.825 -0.213 -7.361 1.693 8.670
|
|
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
6 9.085 -8.421 -3.760 -2.501 0.826 -0.211 -6.637 1.784 10.868
|
|
6 0.000 0.000 0.000 0.003 0.000 0.000 0.002 0.002 0.002
|
|
7 11.760 -9.472 -4.070 -2.615 0.807 -0.239 -7.223 2.249 14.009
|
|
7 0.000 0.000 0.000 -0.085 0.000 0.000 -0.069 -0.069 -0.069
|
|
8 11.760 -9.472 -4.064 -2.612 0.807 -0.240 -7.217 2.255 14.015
|
|
8 0.000 0.000 0.000 -0.085 0.000 0.000 -0.068 -0.068 -0.068
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.811
|
|
QP_gap : 4.648
|
|
Delta_QP_KS: 0.837
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -3.275 -10.365 -15.451 5.759 0.719 -0.391 -9.881 0.484 -2.791
|
|
1 0.000 0.000 0.000 0.729 0.000 0.000 0.524 0.524 0.524
|
|
2 -0.458 -10.344 -13.948 4.371 0.710 -0.409 -9.800 0.544 0.086
|
|
2 0.000 0.000 0.000 0.255 0.000 0.000 0.181 0.181 0.181
|
|
3 2.260 -9.941 -11.835 2.874 0.779 -0.283 -9.177 0.764 3.024
|
|
3 0.000 0.000 0.000 0.011 0.000 0.000 0.009 0.009 0.009
|
|
4 3.587 -10.155 -11.764 2.719 0.796 -0.257 -9.272 0.884 4.471
|
|
4 0.000 0.000 0.000 -0.004 0.000 0.000 -0.003 -0.003 -0.003
|
|
5 7.398 -8.981 -4.608 -2.286 0.825 -0.213 -7.260 1.720 9.119
|
|
5 0.000 0.000 0.000 0.001 0.000 0.000 0.001 0.001 0.001
|
|
6 10.383 -9.140 -4.015 -2.604 0.814 -0.228 -7.087 2.053 12.437
|
|
6 0.000 0.000 0.000 -0.030 0.000 0.000 -0.025 -0.025 -0.025
|
|
7 11.657 -9.671 -4.104 -2.736 0.800 -0.250 -7.407 2.264 13.921
|
|
7 0.000 0.000 0.000 -0.086 0.000 0.000 -0.068 -0.068 -0.068
|
|
8 11.954 -9.094 -3.679 -2.759 0.806 -0.240 -6.952 2.142 14.096
|
|
8 0.000 0.000 0.000 -0.112 0.000 0.000 -0.090 -0.090 -0.090
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ -0.250, 0.250, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.868
|
|
QP_gap : 4.705
|
|
Delta_QP_KS: 0.837
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -3.921 -10.297 -15.701 6.018 0.732 -0.367 -9.848 0.450 -3.472
|
|
1 0.000 0.000 0.000 0.800 0.000 0.000 0.585 0.585 0.585
|
|
2 0.477 -10.444 -13.585 3.953 0.728 -0.373 -9.853 0.591 1.068
|
|
2 0.000 0.000 0.000 0.137 0.000 0.000 0.100 0.100 0.100
|
|
3 2.025 -9.728 -11.725 2.919 0.776 -0.289 -9.013 0.715 2.741
|
|
3 0.000 0.000 0.000 0.015 0.000 0.000 0.012 0.012 0.012
|
|
4 4.493 -10.410 -11.540 2.466 0.806 -0.241 -9.334 1.076 5.568
|
|
4 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
5 8.360 -9.215 -4.520 -2.372 0.823 -0.215 -7.302 1.913 10.273
|
|
5 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 -0.001 -0.001
|
|
6 10.702 -9.113 -3.921 -2.673 0.809 -0.236 -7.076 2.037 12.740
|
|
6 0.000 0.000 0.000 -0.046 0.000 0.000 -0.037 -0.037 -0.037
|
|
7 11.186 -9.501 -4.318 -2.491 0.814 -0.229 -7.310 2.191 13.378
|
|
7 0.000 0.000 0.000 -0.049 0.000 0.000 -0.040 -0.040 -0.040
|
|
8 11.944 -9.312 -3.543 -2.952 0.791 -0.264 -7.084 2.228 14.172
|
|
8 0.000 0.000 0.000 -0.106 0.000 0.000 -0.084 -0.084 -0.084
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.667
|
|
QP_gap : 4.474
|
|
Delta_QP_KS: 0.807
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -1.868 -10.392 -14.766 5.097 0.699 -0.430 -9.887 0.505 -1.363
|
|
1 0.000 0.000 0.000 0.489 0.000 0.000 0.342 0.342 0.342
|
|
2 -1.868 -10.392 -14.766 5.097 0.699 -0.430 -9.887 0.505 -1.363
|
|
2 0.000 0.000 0.000 0.488 0.000 0.000 0.341 0.341 0.341
|
|
3 2.921 -10.083 -12.057 2.946 0.785 -0.274 -9.320 0.763 3.683
|
|
3 0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 -0.002 -0.002
|
|
4 2.921 -10.083 -12.052 2.943 0.785 -0.273 -9.319 0.764 3.685
|
|
4 0.000 0.000 0.000 -0.003 0.000 0.000 -0.002 -0.002 -0.002
|
|
5 6.588 -8.800 -4.665 -2.231 0.825 -0.212 -7.228 1.572 8.159
|
|
5 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
|
|
6 6.588 -8.800 -4.664 -2.232 0.825 -0.212 -7.229 1.571 8.159
|
|
6 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
|
|
7 15.848 -9.420 -2.669 -3.454 0.816 -0.226 -6.730 2.690 18.537
|
|
7 0.000 0.000 0.000 -0.430 0.000 0.000 -0.351 -0.351 -0.351
|
|
8 15.848 -9.420 -2.670 -3.454 0.816 -0.226 -6.731 2.688 18.536
|
|
8 0.000 0.000 0.000 -0.425 0.000 0.000 -0.347 -0.347 -0.347
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ -0.250, 0.500, 0.250, ]
|
|
spin : 1
|
|
KS_gap : 8.314
|
|
QP_gap : 9.623
|
|
Delta_QP_KS: 1.309
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -1.691 -10.530 -14.854 5.070 0.703 -0.422 -10.005 0.525 -1.166
|
|
1 0.000 0.000 0.000 0.496 0.000 0.000 0.349 0.349 0.349
|
|
2 -1.691 -10.530 -14.854 5.070 0.703 -0.422 -10.005 0.525 -1.166
|
|
2 0.000 0.000 0.000 0.495 0.000 0.000 0.348 0.348 0.348
|
|
3 1.901 -9.857 -11.892 2.982 0.772 -0.296 -9.126 0.731 2.632
|
|
3 0.000 0.000 0.000 0.019 0.000 0.000 0.015 0.015 0.015
|
|
4 1.901 -9.857 -11.892 2.982 0.772 -0.296 -9.126 0.731 2.632
|
|
4 0.000 0.000 0.000 0.019 0.000 0.000 0.015 0.015 0.015
|
|
5 10.216 -9.219 -4.212 -2.511 0.817 -0.223 -7.180 2.040 12.255
|
|
5 0.000 0.000 0.000 -0.026 0.000 0.000 -0.021 -0.021 -0.021
|
|
6 10.216 -9.219 -4.212 -2.511 0.817 -0.223 -7.180 2.040 12.255
|
|
6 0.000 0.000 0.000 -0.026 0.000 0.000 -0.021 -0.021 -0.021
|
|
7 10.886 -9.603 -4.073 -2.821 0.802 -0.247 -7.431 2.172 13.058
|
|
7 0.000 0.000 0.000 -0.051 0.000 0.000 -0.041 -0.041 -0.041
|
|
8 10.886 -9.603 -4.073 -2.821 0.802 -0.247 -7.431 2.172 13.058
|
|
8 0.000 0.000 0.000 -0.051 0.000 0.000 -0.041 -0.041 -0.041
|
|
...
|
|
|
|
|
|
New Fermi energy : 2.827126E-01 Ha , 7.693002E+00 eV
|
|
New Exchange energy : -1.929567E+00 Ha , -5.250620E+01 eV
|
|
|
|
=== QP Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 3.3093 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.9353 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
|
|
== 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
|
|
ecut1 4.00000000E+00 Hartree
|
|
ecut2 1.49923969E+00 Hartree
|
|
ecut3 1.49923969E+00 Hartree
|
|
ecuteps 1.49923969E+00 Hartree
|
|
ecutsigx 1.49923969E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 1.49923969E+00 Hartree
|
|
ecutwfn3 1.49923969E+00 Hartree
|
|
enunit 2
|
|
etotal1 -8.8297470721E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 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
|
|
- fftalg 512
|
|
freqremax1 0.00000000E+00 Hartree
|
|
freqremax2 1.00000000E+00 Hartree
|
|
freqremax3 0.00000000E+00 Hartree
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 2
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
gwcalctyp1 0
|
|
gwcalctyp2 2
|
|
gwcalctyp3 2
|
|
gw_icutcoul1 6
|
|
gw_icutcoul2 6
|
|
gw_icutcoul3 3
|
|
istwfk 1 0 1 0 0 0 1 0
|
|
jdtset 1 2 3
|
|
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
|
|
nband 10
|
|
ndtset 3
|
|
nfreqim1 -1
|
|
nfreqim2 4
|
|
nfreqim3 -1
|
|
nfreqre1 -1
|
|
nfreqre2 8
|
|
nfreqre3 -1
|
|
ngfft1 15 15 15
|
|
ngfft2 10 10 10
|
|
ngfft3 10 10 10
|
|
nkpt 8
|
|
nkptgw 8
|
|
npweps1 0
|
|
npweps2 27
|
|
npweps3 27
|
|
npwsigx1 0
|
|
npwsigx2 27
|
|
npwsigx3 27
|
|
npwwfn1 0
|
|
npwwfn2 27
|
|
npwwfn3 27
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 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 2.2712407670E-04 2.2712407670E-04 2.2712407670E-04
|
|
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
|
|
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
|
|
toldfe1 1.00000000E-08 Hartree
|
|
toldfe2 0.00000000E+00 Hartree
|
|
toldfe3 0.00000000E+00 Hartree
|
|
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] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [3] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 2.0 wall= 2.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 8.5 wall= 8.9
|