mirror of https://github.com/abinit/abinit.git
3257 lines
173 KiB
Plaintext
3257 lines
173 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 19h12 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t16/t16.abi
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- output file -> t16.abo
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- root for input files -> t16i
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- root for output files -> t16o
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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 = 1
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lnmax = 1 mgfft = 15 mpssoang = 2 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 = 25 mffmem = 1 mkmem = 6
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mpw = 125 nfft = 3375 nkpt = 6
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.288 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 = 1
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lnmax = 1 mgfft = 15 mpssoang = 2 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 = 25 mffmem = 1 mkmem = 6
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mpw = 125 nfft = 3375 nkpt = 6
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.288 Mbytes ; DEN or POT disk file : 0.028 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 = 1
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lnmax = 1 mgfft = 15 mpssoang = 2 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 = 25 mffmem = 1 mkmem = 6
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mpw = 125 nfft = 3375 nkpt = 6
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================================================================================
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P This job should need less than 1.875 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.288 Mbytes ; DEN or POT disk file : 0.028 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 6.7450000000E+00 6.7450000000E+00 6.7450000000E+00 Bohr
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amu 1.20110000E+01
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ecut 1.00000000E+01 Hartree
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ecuteps1 0.00000000E+00 Hartree
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ecuteps2 2.00000000E+00 Hartree
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ecuteps3 2.00000000E+00 Hartree
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ecutwfn1 0.00000000E+00 Hartree
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ecutwfn2 1.00000000E+01 Hartree
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ecutwfn3 1.00000000E+01 Hartree
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enunit 1
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- fftalg 512
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freqremax1 0.00000000E+00 Hartree
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freqremax2 1.50000000E+01 Hartree
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freqremax3 1.50000000E+01 Hartree
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getwfk1 0
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getwfk2 -1
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getwfk3 -2
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gwcalctyp1 0
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gwcalctyp2 12
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gwcalctyp3 12
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gwgamma1 0
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gwgamma2 0
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gwgamma3 2
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inclvkb1 2
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inclvkb2 0
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inclvkb3 0
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istwfk 0 0 1 0 1 1
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jdtset 1 2 3
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kpt -2.50000000E-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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5.00000000E-01 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 1.34900000E+01
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P mkmem 6
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natom 2
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nband 25
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ndtset 3
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nfreqim1 -1
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nfreqim2 0
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nfreqim3 0
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nfreqre1 -1
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nfreqre2 40
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nfreqre3 40
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ngfft 15 15 15
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nkpt 6
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npweps1 0
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npweps2 15
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npweps3 15
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npwwfn1 0
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npwwfn2 113
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npwwfn3 113
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npvel1 0
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npvel2 40
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npvel3 40
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nsym 48
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ntypat 1
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occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000
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optdriver1 0
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optdriver2 3
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optdriver3 3
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prtden 0
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pvelmax1 1.00000000E+00 1.00000000E+00 1.00000000E+00
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pvelmax2 4.00000000E+00 0.00000000E+00 0.00000000E+00
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pvelmax3 4.00000000E+00 0.00000000E+00 0.00000000E+00
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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toldfe 1.00000000E-07 Hartree
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typat 1 1
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wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8.9232506798E-01 8.9232506798E-01 8.9232506798E-01
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.6862500000E+00 1.6862500000E+00 1.6862500000E+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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zcut1 3.67493260E-03 Hartree
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zcut2 1.83746627E-01 Hartree
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zcut3 1.83746627E-01 Hartree
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znucl 6.00000
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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: 1, 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: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, }
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cutoff_energies: {ecut: 10.0, 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 3.3725000 3.3725000 G(1)= -0.1482580 0.1482580 0.1482580
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R(2)= 3.3725000 0.0000000 3.3725000 G(2)= 0.1482580 -0.1482580 0.1482580
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R(3)= 3.3725000 3.3725000 0.0000000 G(3)= 0.1482580 0.1482580 -0.1482580
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Unit cell volume ucvol= 7.6715986E+01 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)= 10.000 => boxcut(ratio)= 2.07253
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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/6c.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/6c.pspnc
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- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
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- 6.00000 4.00000 940714 znucl, zion, pspdat
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1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 10.372 24.987 1 1.4850707 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 15.431 21.987 0 1.4850707 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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0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
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pspatm : epsatm= 0.92590353
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--- l ekb(1:nproj) -->
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0 4.921466
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pspatm: atomic psp has been read and splines computed
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1.48144565E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 116.969 116.844
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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: 30, nline: 4, wfoptalg: 0, }
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tolerances: {toldfe: 1.00E-07, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -11.839004666507 -1.184E+01 4.300E-02 5.003E+00
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ETOT 2 -11.843190340970 -4.186E-03 7.616E-04 2.535E-02
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ETOT 3 -11.843200285062 -9.944E-06 6.446E-04 4.466E-04
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ETOT 4 -11.843200481273 -1.962E-07 2.924E-05 4.068E-07
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ETOT 5 -11.843200481401 -1.279E-10 3.371E-05 2.814E-10
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ETOT 6 -11.843200481401 -7.638E-14 9.199E-06 2.444E-13
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At SCF step 6, etot is converged :
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for the second time, diff in etot= 7.638E-14 < toldfe= 1.000E-07
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 4.17221654E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 4.17221654E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 4.17221654E-03 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, 3.3725000, 3.3725000, ]
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- [ 3.3725000, 0.0000000, 3.3725000, ]
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- [ 3.3725000, 3.3725000, 0.0000000, ]
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lattice_lengths: [ 4.76944, 4.76944, 4.76944, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 7.6715986E+01
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convergence: {deltae: -7.638E-14, res2: 2.444E-13, residm: 9.199E-06, diffor: null, }
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etotal : -1.18432005E+01
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entropy : 0.00000000E+00
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fermie : 4.90563746E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 4.17221654E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 4.17221654E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 4.17221654E-03, ]
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pressure_GPa: -1.2275E+02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
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- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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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 4.69956128
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2 2.00000 4.76162294
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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= 72.695E-09; max= 91.989E-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:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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2 0.89232506798489 0.89232506798489 0.89232506798489
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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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2 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 6.745000000000 6.745000000000 6.745000000000 bohr
|
|
= 3.569300271940 3.569300271940 3.569300271940 angstroms
|
|
prteigrs : about to open file t16o_DS1_EIG
|
|
Fermi (or HOMO) energy (eV) = 13.34892 Average Vxc (eV)= -13.74049
|
|
Eigenvalues ( eV ) for nkpt= 6 k points:
|
|
kpt# 1, nband= 25, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-6.62709 8.61333 9.11036 9.11036 17.44234 22.85646 25.56636 25.56636
|
|
33.07966 35.52457 42.33221 45.51768 45.51768 48.07816 55.00468 55.00468
|
|
59.27974 64.15765 65.67772 78.82059 78.82059 82.14588 84.09302 84.09308
|
|
84.12010
|
|
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 : 7.75761024161728E+00
|
|
hartree : 8.96864293225836E-01
|
|
xc : -4.29383796164092E+00
|
|
Ewald energy : -1.27781717874380E+01
|
|
psp_core : 1.93107815785704E-01
|
|
local_psp : -5.05718842374003E+00
|
|
non_local_psp : 1.43841534078947E+00
|
|
total_energy : -1.18432004814006E+01
|
|
total_energy_eV : -3.22269874430330E+02
|
|
band_energy : 1.19935600577544E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 4.17221654E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 4.17221654E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 4.17221654E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.2275E+02 GPa]
|
|
- sigma(1 1)= 1.22750828E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.22750828E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.22750828E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 12, }
|
|
...
|
|
|
|
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 3.3725000 3.3725000 G(1)= -0.1482580 0.1482580 0.1482580
|
|
R(2)= 3.3725000 0.0000000 3.3725000 G(2)= 0.1482580 -0.1482580 0.1482580
|
|
R(3)= 3.3725000 3.3725000 0.0000000 G(3)= 0.1482580 0.1482580 -0.1482580
|
|
Unit cell volume ucvol= 7.6715986E+01 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 : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
|
|
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
|
|
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
|
|
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 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 = 21
|
|
- Number of bands treated by each node ~21
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t16i_DS2_QPS
|
|
file not found, 1st iteration initialized with KS eigenelements
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.104281
|
|
r_s = 1.3180
|
|
omega_plasma = 31.1500 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 1.046592E+01 0.000000E+00
|
|
3 2.093183E+01 0.000000E+00
|
|
4 3.139775E+01 0.000000E+00
|
|
5 4.186367E+01 0.000000E+00
|
|
6 5.232958E+01 0.000000E+00
|
|
7 6.279550E+01 0.000000E+00
|
|
8 7.326142E+01 0.000000E+00
|
|
9 8.372733E+01 0.000000E+00
|
|
10 9.419325E+01 0.000000E+00
|
|
11 1.046592E+02 0.000000E+00
|
|
12 1.151251E+02 0.000000E+00
|
|
13 1.255910E+02 0.000000E+00
|
|
14 1.360569E+02 0.000000E+00
|
|
15 1.465228E+02 0.000000E+00
|
|
16 1.569888E+02 0.000000E+00
|
|
17 1.674547E+02 0.000000E+00
|
|
18 1.779206E+02 0.000000E+00
|
|
19 1.883865E+02 0.000000E+00
|
|
20 1.988524E+02 0.000000E+00
|
|
21 2.093183E+02 0.000000E+00
|
|
22 2.197843E+02 0.000000E+00
|
|
23 2.302502E+02 0.000000E+00
|
|
24 2.407161E+02 0.000000E+00
|
|
25 2.511820E+02 0.000000E+00
|
|
26 2.616479E+02 0.000000E+00
|
|
27 2.721138E+02 0.000000E+00
|
|
28 2.825798E+02 0.000000E+00
|
|
29 2.930457E+02 0.000000E+00
|
|
30 3.035116E+02 0.000000E+00
|
|
31 3.139775E+02 0.000000E+00
|
|
32 3.244434E+02 0.000000E+00
|
|
33 3.349093E+02 0.000000E+00
|
|
34 3.453753E+02 0.000000E+00
|
|
35 3.558412E+02 0.000000E+00
|
|
36 3.663071E+02 0.000000E+00
|
|
37 3.767730E+02 0.000000E+00
|
|
38 3.872389E+02 0.000000E+00
|
|
39 3.977048E+02 0.000000E+00
|
|
40 4.081708E+02 0.000000E+00
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -8.110 -0.000 -1.386 -0.003 -1.382 0.001 -1.386 0.002
|
|
-0.000 0.000 -2.708 -0.002 -0.977 -0.001 -0.979 0.003 -0.978
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 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 -8.017 1.819 -1.190 0.740 -1.186 0.743 -1.190 0.745
|
|
0.000 -3.181 -2.373 -0.881 -0.696 -0.880 -0.698 -0.876 -0.697
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 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 -6.048 2.506 -0.154 0.603 -0.149 0.607 -0.154 0.608
|
|
0.000 -5.917 -0.822 -1.145 0.051 -1.144 0.049 -1.140 0.050
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 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 -2.504 1.990 0.207 0.563 0.212 0.567 0.207 0.569
|
|
0.000 -6.609 2.105 -1.049 0.258 -1.047 0.257 -1.044 0.258
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 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 -0.785 -0.509 0.588 0.225 0.593 0.230 0.587 0.232
|
|
0.000 -5.782 0.476 -0.545 0.285 -0.543 0.283 -0.538 0.285
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 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 0.132 0.175 0.575 -0.014 0.582 -0.008 0.574 -0.006
|
|
0.000 -4.968 0.432 -0.046 0.430 -0.043 0.428 -0.038 0.429
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 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 1.383 0.041 0.262 -0.235 0.272 -0.225 0.258 -0.222
|
|
0.000 -4.780 0.098 0.134 0.161 0.141 0.160 0.148 0.162
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 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 3.005 0.101 0.105 -0.133 0.110 -0.116 0.074 -0.103
|
|
0.000 -3.428 0.206 0.189 -0.052 0.218 -0.045 0.206 -0.035
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 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 2.919 0.001 -0.007 -0.017 -0.021 -0.020 -0.012 -0.037
|
|
0.000 -1.209 0.093 0.046 -0.046 0.052 -0.029 0.028 -0.026
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 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 1.943 0.023 0.008 0.002 0.001 -0.003 0.007 -0.008
|
|
0.000 -0.466 0.083 0.004 -0.019 0.005 -0.013 -0.002 -0.016
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 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 1.394 0.021 0.016 0.004 0.012 0.001 0.016 -0.001
|
|
0.000 -0.267 0.069 -0.004 -0.008 -0.004 -0.005 -0.008 -0.006
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 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 1.067 0.018 0.018 0.005 0.014 0.002 0.017 0.001
|
|
0.000 -0.182 0.058 -0.005 -0.003 -0.006 -0.001 -0.008 -0.002
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 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 0.852 0.015 0.017 0.004 0.014 0.002 0.017 0.001
|
|
0.000 -0.135 0.049 -0.005 -0.001 -0.006 0.001 -0.008 -0.000
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 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 0.699 0.013 0.015 0.004 0.014 0.002 0.015 0.002
|
|
0.000 -0.105 0.042 -0.005 0.000 -0.005 0.001 -0.007 0.001
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 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 0.587 0.011 0.014 0.003 0.013 0.002 0.014 0.002
|
|
0.000 -0.085 0.037 -0.005 0.001 -0.005 0.002 -0.006 0.001
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 9.4579
|
|
dielectric constant without local fields = 9.6712
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 66.30 [%]
|
|
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
|
|
0.106 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
|
|
0.106 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 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.048 0.006 -0.002 -0.018 0.006 0.018 -0.006 -0.006 0.002
|
|
-0.113 0.002 0.006 -0.006 -0.018 0.006 0.018 -0.002 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.048 0.002 -0.006 -0.006 0.018 0.006 -0.018 -0.002 0.006
|
|
-0.113 -0.006 -0.002 0.018 0.006 -0.018 -0.006 0.006 0.002
|
|
|
|
|
|
Upper and lower wings at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.078 0.014 -0.000 -0.043 0.001 0.043 -0.001 -0.014 0.000
|
|
-0.389 0.000 0.014 -0.001 -0.043 0.001 0.043 -0.000 -0.014
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.078 0.000 -0.014 -0.001 0.043 0.001 -0.043 -0.000 0.014
|
|
-0.389 -0.014 -0.000 0.043 0.001 -0.043 -0.001 0.014 0.000
|
|
|
|
|
|
Upper and lower wings at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.039 0.030 -0.020 -0.090 0.060 0.090 -0.060 -0.030 0.020
|
|
-1.091 0.020 0.030 -0.060 -0.090 0.060 0.090 -0.020 -0.030
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.039 0.020 -0.030 -0.060 0.090 0.060 -0.090 -0.020 0.030
|
|
-1.091 -0.030 -0.020 0.090 0.060 -0.090 -0.060 0.030 0.020
|
|
|
|
|
|
Upper and lower wings at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.179 0.004 -0.033 -0.011 0.099 0.011 -0.099 -0.004 0.033
|
|
-1.300 0.033 0.004 -0.099 -0.011 0.099 0.011 -0.033 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
1.179 0.033 -0.004 -0.099 0.011 0.099 -0.011 -0.033 0.004
|
|
-1.300 -0.004 -0.033 0.011 0.099 -0.011 -0.099 0.004 0.033
|
|
|
|
|
|
Upper and lower wings at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.417 -0.011 -0.026 0.033 0.078 -0.033 -0.078 0.011 0.026
|
|
-0.598 0.026 -0.011 -0.078 0.033 0.078 -0.033 -0.026 0.011
|
|
1 2 3 4 5 6 7 8 9
|
|
1.417 0.026 0.011 -0.078 -0.033 0.078 0.033 -0.026 -0.011
|
|
-0.598 0.011 -0.026 -0.033 0.078 0.033 -0.078 -0.011 0.026
|
|
|
|
|
|
Upper and lower wings at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.324 -0.017 -0.019 0.050 0.056 -0.050 -0.056 0.017 0.019
|
|
-0.321 0.019 -0.017 -0.056 0.050 0.056 -0.050 -0.019 0.017
|
|
1 2 3 4 5 6 7 8 9
|
|
1.324 0.019 0.017 -0.056 -0.050 0.056 0.050 -0.019 -0.017
|
|
-0.321 0.017 -0.019 -0.050 0.056 0.050 -0.056 -0.017 0.019
|
|
|
|
|
|
Upper and lower wings at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.257 -0.022 -0.009 0.067 0.027 -0.067 -0.027 0.022 0.009
|
|
-0.201 0.009 -0.022 -0.027 0.067 0.027 -0.067 -0.009 0.022
|
|
1 2 3 4 5 6 7 8 9
|
|
1.257 0.009 0.023 -0.027 -0.067 0.027 0.067 -0.009 -0.023
|
|
-0.201 0.023 -0.009 -0.067 0.027 0.067 -0.027 -0.023 0.009
|
|
|
|
|
|
Upper and lower wings at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.205 -0.016 0.004 0.048 -0.012 -0.048 0.012 0.016 -0.004
|
|
-0.117 -0.004 -0.016 0.012 0.048 -0.012 -0.048 0.004 0.016
|
|
1 2 3 4 5 6 7 8 9
|
|
1.205 -0.004 0.016 0.012 -0.048 -0.012 0.048 0.004 -0.016
|
|
-0.117 0.016 0.004 -0.048 -0.012 0.048 0.012 -0.016 -0.004
|
|
|
|
|
|
Upper and lower wings at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.153 -0.009 0.004 0.026 -0.012 -0.027 0.012 0.009 -0.004
|
|
-0.077 -0.004 -0.009 0.012 0.026 -0.012 -0.027 0.004 0.009
|
|
1 2 3 4 5 6 7 8 9
|
|
1.153 -0.004 0.009 0.012 -0.027 -0.012 0.027 0.004 -0.009
|
|
-0.077 0.009 0.004 -0.026 -0.012 0.027 0.012 -0.009 -0.004
|
|
|
|
|
|
Upper and lower wings at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.119 -0.006 0.003 0.018 -0.010 -0.018 0.010 0.006 -0.003
|
|
-0.057 -0.003 -0.006 0.010 0.018 -0.010 -0.018 0.003 0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
1.119 -0.003 0.006 0.009 -0.018 -0.010 0.018 0.003 -0.006
|
|
-0.057 0.006 0.003 -0.018 -0.009 0.018 0.010 -0.006 -0.003
|
|
|
|
|
|
Upper and lower wings at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.095 -0.004 0.002 0.013 -0.007 -0.013 0.007 0.004 -0.002
|
|
-0.044 -0.002 -0.004 0.007 0.013 -0.007 -0.013 0.002 0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
1.095 -0.003 0.004 0.007 -0.013 -0.007 0.013 0.003 -0.004
|
|
-0.044 0.004 0.003 -0.013 -0.007 0.013 0.007 -0.004 -0.003
|
|
|
|
|
|
Upper and lower wings at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.079 -0.003 0.002 0.010 -0.006 -0.010 0.006 0.003 -0.002
|
|
-0.035 -0.002 -0.003 0.006 0.010 -0.006 -0.010 0.002 0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
1.079 -0.002 0.003 0.006 -0.010 -0.006 0.010 0.002 -0.003
|
|
-0.035 0.003 0.002 -0.010 -0.006 0.010 0.006 -0.003 -0.002
|
|
|
|
|
|
Upper and lower wings at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.066 -0.003 0.002 0.008 -0.005 -0.008 0.005 0.003 -0.002
|
|
-0.029 -0.002 -0.003 0.005 0.008 -0.005 -0.008 0.002 0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
1.066 -0.002 0.003 0.005 -0.008 -0.005 0.008 0.002 -0.003
|
|
-0.029 0.003 0.002 -0.008 -0.005 0.008 0.005 -0.003 -0.002
|
|
|
|
|
|
Upper and lower wings at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.056 -0.002 0.001 0.007 -0.004 -0.007 0.004 0.002 -0.001
|
|
-0.025 -0.001 -0.002 0.004 0.007 -0.004 -0.007 0.001 0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
1.056 -0.001 0.002 0.004 -0.007 -0.004 0.007 0.001 -0.002
|
|
-0.025 0.002 0.001 -0.007 -0.004 0.007 0.004 -0.002 -0.001
|
|
|
|
|
|
Upper and lower wings at the 16 th omega 156.9888 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.049 -0.002 0.001 0.006 -0.004 -0.006 0.004 0.002 -0.001
|
|
-0.021 -0.001 -0.002 0.004 0.006 -0.004 -0.006 0.001 0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
1.049 -0.001 0.002 0.004 -0.006 -0.004 0.006 0.001 -0.002
|
|
-0.021 0.002 0.001 -0.006 -0.004 0.006 0.004 -0.002 -0.001
|
|
|
|
|
|
Upper and lower wings at the 17 th omega 167.4547 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.042 -0.002 0.001 0.005 -0.003 -0.005 0.003 0.002 -0.001
|
|
-0.018 -0.001 -0.002 0.003 0.005 -0.003 -0.005 0.001 0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
1.042 -0.001 0.002 0.003 -0.005 -0.003 0.005 0.001 -0.002
|
|
-0.018 0.002 0.001 -0.005 -0.003 0.005 0.003 -0.002 -0.001
|
|
|
|
|
|
Upper and lower wings at the 18 th omega 177.9206 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.037 -0.001 0.001 0.004 -0.003 -0.004 0.003 0.001 -0.001
|
|
-0.016 -0.001 -0.001 0.003 0.004 -0.003 -0.004 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.037 -0.001 0.001 0.003 -0.004 -0.003 0.004 0.001 -0.001
|
|
-0.016 0.001 0.001 -0.004 -0.003 0.004 0.003 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 19 th omega 188.3865 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.033 -0.001 0.001 0.004 -0.002 -0.004 0.002 0.001 -0.001
|
|
-0.014 -0.001 -0.001 0.002 0.004 -0.002 -0.004 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.033 -0.001 0.001 0.002 -0.004 -0.002 0.004 0.001 -0.001
|
|
-0.014 0.001 0.001 -0.004 -0.002 0.004 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 20 th omega 198.8524 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.030 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001
|
|
-0.012 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.030 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001
|
|
-0.012 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 21 th omega 209.3183 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.027 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001
|
|
-0.011 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.027 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001
|
|
-0.011 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 22 th omega 219.7843 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.024 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001
|
|
-0.010 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.024 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001
|
|
-0.010 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 23 th omega 230.2502 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.009 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.009 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 24 th omega 240.7161 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.020 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.020 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 25 th omega 251.1820 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.018 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.018 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 26 th omega 261.6479 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.017 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.007 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.017 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.007 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 27 th omega 272.1138 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.016 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.006 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.016 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.006 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 28 th omega 282.5798 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 29 th omega 293.0457 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 30 th omega 303.5116 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 31 th omega 313.9775 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 32 th omega 324.4434 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 33 th omega 334.9093 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 34 th omega 345.3753 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 35 th omega 355.8412 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 36 th omega 366.3071 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 37 th omega 376.7730 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 38 th omega 387.2389 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 39 th omega 397.7048 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 40 th omega 408.1708 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.000
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 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 -7.799 -1.288 -0.950 -0.949 -1.288 -0.949 -1.288 -1.288 -0.949
|
|
0.000 -1.288 0.949 -0.949 1.287 -0.949 1.288 -1.287 0.949
|
|
|
|
2 -1.288 -6.198 -0.002 -0.856 -0.005 -0.859 -0.005 -0.700 0.000
|
|
1.288 0.000 -1.234 -0.003 -0.193 0.002 -0.196 0.006 -0.254
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.710 -0.482 -1.692 -0.435 -1.890 -0.435 -1.891 -0.482 -1.691
|
|
-4.524 -1.891 0.435 -1.692 0.482 -1.692 0.482 -1.889 0.435
|
|
|
|
2 -1.890 -6.128 0.660 -0.942 0.080 -0.945 0.080 -0.506 0.086
|
|
0.483 -2.311 -1.149 -0.425 -0.297 -0.421 -0.300 -0.419 -0.181
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.165 0.562 -1.636 1.485 -1.596 1.485 -1.597 0.563 -1.635
|
|
-8.130 -1.597 -1.485 -1.635 -0.563 -1.635 -0.563 -1.595 -1.485
|
|
|
|
2 -1.597 -4.450 1.414 -0.490 0.346 -0.493 0.346 -0.218 0.175
|
|
-0.562 -4.192 -0.334 -1.022 -0.090 -1.017 -0.093 -0.470 -0.253
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.263 0.767 0.361 1.458 -0.721 1.458 -0.722 0.768 0.362
|
|
-4.253 -0.722 -1.458 0.361 -0.768 0.362 -0.768 -0.721 -1.458
|
|
|
|
2 -0.722 -2.542 0.926 0.305 0.257 0.301 0.258 0.116 0.429
|
|
-0.767 -4.371 0.667 -1.056 0.121 -1.051 0.117 -0.351 0.119
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.362 0.628 0.851 0.303 -0.546 0.303 -0.547 0.628 0.852
|
|
-3.228 -0.547 -0.303 0.852 -0.628 0.852 -0.628 -0.545 -0.303
|
|
|
|
2 -0.546 -1.775 -0.077 0.510 0.035 0.504 0.036 -0.058 0.047
|
|
-0.627 -4.134 0.472 -0.237 0.163 -0.231 0.159 -0.198 0.159
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.750 0.683 0.424 -0.086 -0.289 -0.086 -0.290 0.684 0.426
|
|
-1.871 -0.290 0.085 0.425 -0.684 0.425 -0.684 -0.288 0.086
|
|
|
|
2 -0.290 -0.852 -0.013 0.362 0.034 0.354 0.034 0.094 -0.033
|
|
-0.683 -4.307 -0.000 -0.094 -0.005 -0.087 -0.009 -0.169 0.038
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.511 0.608 0.160 -0.170 -0.072 -0.170 -0.074 0.608 0.162
|
|
-0.980 -0.074 0.169 0.161 -0.610 0.161 -0.610 -0.071 0.171
|
|
|
|
2 -0.074 0.321 0.129 0.249 -0.019 0.235 -0.019 0.111 -0.003
|
|
-0.608 -4.424 0.077 0.063 0.040 0.072 0.036 -0.223 0.023
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.167 0.492 0.022 -0.140 0.039 -0.140 0.036 0.490 0.020
|
|
-0.552 0.035 0.139 0.022 -0.493 0.022 -0.494 0.040 0.141
|
|
|
|
2 0.034 1.426 0.087 0.148 0.025 0.109 0.016 0.166 0.016
|
|
-0.491 -4.099 0.145 0.125 0.035 0.123 0.028 -0.142 0.065
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.887 0.317 -0.024 -0.054 0.162 -0.055 0.164 0.315 -0.022
|
|
-0.274 0.159 0.054 -0.024 -0.313 -0.024 -0.318 0.161 0.054
|
|
|
|
2 0.157 2.793 0.033 -0.012 -0.074 -0.003 -0.052 0.178 -0.024
|
|
-0.317 -2.308 0.097 0.052 -0.014 0.024 -0.051 0.029 0.009
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.658 0.201 -0.017 -0.019 0.124 -0.019 0.125 0.196 -0.018
|
|
-0.157 0.125 0.018 -0.018 -0.197 -0.018 -0.199 0.123 0.020
|
|
|
|
2 0.124 2.310 0.014 0.013 0.011 0.015 0.034 0.009 0.004
|
|
-0.201 -0.807 0.061 0.004 -0.020 -0.001 0.001 0.042 0.006
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.505 0.145 -0.011 -0.007 0.095 -0.007 0.096 0.143 -0.012
|
|
-0.110 0.096 0.007 -0.012 -0.144 -0.012 -0.144 0.094 0.007
|
|
|
|
2 0.096 1.559 0.015 0.018 0.009 0.019 0.012 0.018 0.003
|
|
-0.145 -0.331 0.050 -0.002 -0.002 -0.006 0.009 -0.007 0.007
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.404 0.112 -0.008 -0.002 0.076 -0.002 0.077 0.111 -0.008
|
|
-0.084 0.077 0.002 -0.008 -0.111 -0.008 -0.111 0.075 0.002
|
|
|
|
2 0.077 1.145 0.012 0.018 0.007 0.019 0.008 0.022 0.002
|
|
-0.112 -0.198 0.041 -0.003 0.001 -0.007 0.007 -0.010 0.007
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.331 0.090 -0.006 0.000 0.062 0.000 0.063 0.089 -0.006
|
|
-0.067 0.063 -0.000 -0.006 -0.089 -0.006 -0.090 0.062 -0.000
|
|
|
|
2 0.063 0.892 0.009 0.016 0.005 0.018 0.006 0.021 0.002
|
|
-0.090 -0.138 0.034 -0.003 0.002 -0.006 0.006 -0.009 0.006
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.278 0.074 -0.004 0.001 0.052 0.001 0.052 0.074 -0.005
|
|
-0.055 0.052 -0.002 -0.004 -0.074 -0.004 -0.074 0.052 -0.001
|
|
|
|
2 0.052 0.721 0.008 0.015 0.004 0.016 0.004 0.019 0.002
|
|
-0.074 -0.103 0.029 -0.003 0.002 -0.005 0.005 -0.007 0.005
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.236 0.063 -0.003 0.002 0.044 0.002 0.044 0.062 -0.004
|
|
-0.046 0.044 -0.002 -0.003 -0.062 -0.003 -0.062 0.044 -0.002
|
|
|
|
2 0.044 0.598 0.007 0.013 0.003 0.014 0.004 0.017 0.001
|
|
-0.063 -0.081 0.025 -0.003 0.002 -0.005 0.005 -0.006 0.005
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 83.17 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.250000, 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 -5.725 -0.954 -0.086 -1.077 -1.077 -0.086 -0.954 -1.077 -1.077
|
|
0.000 -0.954 0.086 -1.077 1.078 -0.086 0.954 -1.077 1.077
|
|
|
|
2 -0.954 -6.689 0.000 -1.034 0.001 -0.948 0.000 -1.037 -0.001
|
|
0.954 0.000 -1.906 -0.003 -0.444 -0.000 -0.478 0.003 -0.443
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.329 -0.382 -0.343 -0.233 -1.717 0.109 -1.464 -0.233 -1.717
|
|
-3.879 -1.464 -0.109 -1.717 0.234 -0.343 0.382 -1.717 0.233
|
|
|
|
2 -1.464 -6.574 1.182 -0.837 0.242 -1.038 0.301 -0.840 0.240
|
|
0.382 -2.585 -1.826 -0.612 -0.356 -0.642 -0.418 -0.606 -0.355
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.089 0.430 0.276 1.080 -0.997 0.620 -1.091 1.080 -0.997
|
|
-5.307 -1.091 -0.620 -0.997 -1.080 0.276 -0.430 -0.997 -1.081
|
|
|
|
2 -1.091 -4.708 2.428 -0.259 0.427 -0.167 0.484 -0.262 0.424
|
|
-0.430 -4.549 -0.489 -0.808 -0.183 -1.055 -0.093 -0.803 -0.183
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.400 0.582 0.564 0.820 -0.062 0.151 -0.638 0.821 -0.062
|
|
-2.596 -0.638 -0.151 -0.062 -0.820 0.564 -0.582 -0.062 -0.821
|
|
|
|
2 -0.638 -2.794 1.132 0.122 0.343 0.386 0.323 0.118 0.339
|
|
-0.582 -4.693 1.516 -0.651 0.193 -0.897 0.256 -0.645 0.193
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.298 0.535 0.413 0.395 0.143 -0.191 -0.334 0.395 0.143
|
|
-1.269 -0.334 0.191 0.143 -0.394 0.413 -0.535 0.143 -0.396
|
|
|
|
2 -0.334 -1.629 -0.239 0.282 0.099 0.505 0.078 0.278 0.095
|
|
-0.535 -4.474 0.659 -0.428 0.153 -0.150 0.073 -0.421 0.153
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.932 0.474 0.268 0.211 0.093 -0.304 -0.220 0.211 0.093
|
|
-0.672 -0.220 0.304 0.093 -0.210 0.268 -0.474 0.093 -0.212
|
|
|
|
2 -0.220 -0.932 0.024 0.244 0.008 0.421 0.054 0.239 0.000
|
|
-0.474 -4.312 0.172 -0.266 0.119 0.044 0.092 -0.257 0.118
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.718 0.449 0.050 0.125 0.072 -0.299 -0.050 0.126 0.072
|
|
-0.388 -0.050 0.299 0.072 -0.124 0.050 -0.449 0.072 -0.127
|
|
|
|
2 -0.050 0.373 0.017 0.290 -0.046 0.189 -0.061 0.281 -0.061
|
|
-0.449 -4.515 0.110 -0.096 0.078 0.130 0.078 -0.085 0.071
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.540 0.351 -0.033 0.095 0.048 -0.197 0.028 0.097 0.052
|
|
-0.225 0.028 0.197 0.048 -0.094 -0.033 -0.351 0.052 -0.097
|
|
|
|
2 0.028 1.644 0.032 0.259 -0.044 0.033 0.082 0.243 -0.026
|
|
-0.351 -4.283 0.088 -0.011 0.027 0.149 -0.010 -0.002 -0.019
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.413 0.246 -0.058 0.070 0.032 -0.124 0.103 0.067 0.038
|
|
-0.132 0.103 0.124 0.035 -0.069 -0.058 -0.246 0.035 -0.068
|
|
|
|
2 0.103 3.019 0.001 0.116 -0.042 -0.040 0.030 0.061 -0.021
|
|
-0.246 -2.423 0.084 0.124 0.015 0.051 -0.004 0.115 0.060
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.314 0.153 -0.050 0.055 0.029 -0.076 0.094 0.054 0.030
|
|
-0.083 0.094 0.076 0.030 -0.055 -0.050 -0.153 0.029 -0.053
|
|
|
|
2 0.093 2.348 0.014 0.016 0.004 -0.007 0.009 0.015 -0.011
|
|
-0.153 -0.730 0.053 0.031 0.000 0.000 0.032 0.002 0.003
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.245 0.109 -0.039 0.043 0.024 -0.053 0.072 0.043 0.024
|
|
-0.061 0.072 0.053 0.024 -0.044 -0.039 -0.109 0.024 -0.042
|
|
|
|
2 0.072 1.586 0.014 0.024 0.003 0.003 0.005 0.027 -0.000
|
|
-0.109 -0.328 0.045 0.002 0.007 -0.003 0.020 -0.010 0.005
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.198 0.084 -0.031 0.035 0.020 -0.040 0.057 0.035 0.020
|
|
-0.048 0.057 0.040 0.020 -0.036 -0.031 -0.084 0.020 -0.035
|
|
|
|
2 0.057 1.173 0.012 0.025 0.003 0.006 0.004 0.027 0.002
|
|
-0.084 -0.202 0.038 -0.002 0.007 -0.004 0.016 -0.009 0.006
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.164 0.067 -0.025 0.029 0.017 -0.031 0.047 0.029 0.017
|
|
-0.039 0.047 0.031 0.017 -0.030 -0.025 -0.067 0.017 -0.029
|
|
|
|
2 0.047 0.917 0.011 0.023 0.002 0.007 0.003 0.025 0.002
|
|
-0.067 -0.142 0.033 -0.003 0.007 -0.004 0.013 -0.008 0.006
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.138 0.056 -0.021 0.025 0.014 -0.025 0.039 0.025 0.014
|
|
-0.032 0.039 0.025 0.014 -0.025 -0.021 -0.056 0.014 -0.025
|
|
|
|
2 0.039 0.743 0.009 0.020 0.002 0.007 0.002 0.022 0.002
|
|
-0.056 -0.107 0.028 -0.003 0.006 -0.004 0.011 -0.007 0.005
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.118 0.047 -0.017 0.021 0.012 -0.021 0.033 0.021 0.012
|
|
-0.027 0.033 0.021 0.012 -0.022 -0.017 -0.047 0.012 -0.021
|
|
|
|
2 0.033 0.617 0.008 0.018 0.002 0.007 0.002 0.019 0.002
|
|
-0.047 -0.084 0.025 -0.003 0.005 -0.003 0.009 -0.006 0.005
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 84.07 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.000000, 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 -6.138 -1.178 -1.012 -1.179 -1.013 -1.178 -1.013 -0.900 0.876
|
|
0.000 -1.179 1.012 -1.179 1.012 -1.179 1.012 -0.901 -0.876
|
|
|
|
2 -1.178 -8.647 -0.005 -1.319 -0.010 -1.321 -0.002 -0.714 0.000
|
|
1.179 0.000 -1.441 -0.004 -0.296 0.000 -0.297 0.006 -0.597
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -6.333 -0.375 -1.399 -0.376 -1.400 -0.376 -1.399 -0.525 1.331
|
|
-3.156 -2.009 0.573 -2.009 0.573 -2.008 0.573 -1.329 -0.130
|
|
|
|
2 -2.007 -8.403 0.841 -1.485 0.182 -1.487 0.190 -0.688 0.552
|
|
0.376 -3.567 -1.271 -0.741 -0.247 -0.737 -0.248 -0.401 -0.529
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.919 1.648 -1.781 1.647 -1.782 1.647 -1.782 0.229 0.403
|
|
-7.280 -1.371 -0.551 -1.371 -0.551 -1.371 -0.550 -1.337 0.583
|
|
|
|
2 -1.370 -5.537 1.517 -0.579 0.181 -0.581 0.189 -0.352 0.463
|
|
-1.647 -6.758 -0.476 -1.665 -0.123 -1.660 -0.123 -0.604 0.290
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.593 1.180 -0.634 1.179 -0.635 1.179 -0.635 0.397 0.166
|
|
-4.120 0.278 -0.991 0.278 -0.991 0.278 -0.991 -0.965 0.200
|
|
|
|
2 0.279 -2.225 1.245 0.739 0.340 0.736 0.349 0.043 0.141
|
|
-1.178 -6.847 0.628 -1.604 -0.007 -1.599 -0.008 -0.653 0.342
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.614 0.382 -0.232 0.381 -0.233 0.381 -0.233 0.679 0.492
|
|
-2.105 0.470 -0.598 0.470 -0.598 0.470 -0.597 -0.581 0.269
|
|
|
|
2 0.471 -0.703 0.038 0.995 0.083 0.991 0.094 0.346 -0.082
|
|
-0.380 -5.570 0.620 -0.192 0.156 -0.186 0.157 -0.369 0.230
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.345 0.097 -0.104 0.095 -0.105 0.096 -0.105 0.604 0.236
|
|
-1.182 0.294 -0.527 0.294 -0.527 0.294 -0.527 -0.380 0.426
|
|
|
|
2 0.296 0.648 -0.019 0.506 0.012 0.501 0.026 0.270 -0.112
|
|
-0.094 -5.340 0.072 0.149 0.054 0.157 0.056 -0.106 0.068
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.129 -0.043 -0.002 -0.045 -0.004 -0.045 -0.004 0.570 0.013
|
|
-0.666 0.138 -0.445 0.137 -0.445 0.138 -0.445 -0.113 0.387
|
|
|
|
2 0.140 1.858 0.146 0.224 -0.080 0.212 -0.059 0.168 -0.071
|
|
0.048 -4.454 0.067 0.217 0.144 0.228 0.151 0.032 -0.026
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.853 -0.019 0.108 -0.023 0.104 -0.022 0.104 0.498 -0.069
|
|
-0.346 0.042 -0.299 0.039 -0.301 0.040 -0.302 0.031 0.239
|
|
|
|
2 0.038 2.820 0.134 0.088 -0.099 0.050 -0.087 0.219 -0.037
|
|
0.026 -2.938 0.178 0.210 -0.003 0.197 0.038 0.064 -0.034
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.642 0.003 0.096 0.008 0.094 0.006 0.095 0.339 -0.070
|
|
-0.195 0.010 -0.203 0.007 -0.210 0.007 -0.207 0.140 0.162
|
|
|
|
2 0.003 2.711 0.010 -0.024 0.012 -0.020 0.009 0.016 -0.003
|
|
-0.005 -1.120 0.081 0.060 -0.046 0.049 -0.032 0.072 -0.018
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.485 0.018 0.086 0.018 0.089 0.018 0.088 0.199 -0.064
|
|
-0.118 0.006 -0.142 0.005 -0.144 0.005 -0.143 0.129 0.109
|
|
|
|
2 0.003 1.841 0.025 -0.002 0.026 -0.002 0.014 -0.009 0.001
|
|
-0.019 -0.446 0.069 0.011 -0.005 0.005 0.007 0.012 -0.009
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.375 0.019 0.068 0.019 0.070 0.019 0.069 0.143 -0.050
|
|
-0.084 0.007 -0.104 0.006 -0.104 0.006 -0.104 0.097 0.078
|
|
|
|
2 0.005 1.328 0.020 0.009 0.015 0.009 0.006 0.008 0.001
|
|
-0.020 -0.257 0.057 -0.001 0.003 -0.005 0.007 -0.007 -0.006
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.301 0.017 0.054 0.018 0.056 0.018 0.055 0.109 -0.040
|
|
-0.065 0.006 -0.081 0.006 -0.081 0.006 -0.081 0.077 0.060
|
|
|
|
2 0.005 1.021 0.016 0.012 0.010 0.013 0.004 0.012 0.001
|
|
-0.018 -0.176 0.047 -0.003 0.004 -0.006 0.007 -0.008 -0.004
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.248 0.016 0.045 0.016 0.046 0.016 0.045 0.087 -0.033
|
|
-0.052 0.006 -0.066 0.005 -0.066 0.005 -0.066 0.063 0.048
|
|
|
|
2 0.005 0.817 0.013 0.013 0.008 0.013 0.003 0.013 0.001
|
|
-0.016 -0.132 0.040 -0.004 0.004 -0.006 0.006 -0.007 -0.002
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.209 0.014 0.038 0.014 0.038 0.014 0.038 0.072 -0.027
|
|
-0.043 0.005 -0.054 0.005 -0.055 0.005 -0.055 0.052 0.040
|
|
|
|
2 0.005 0.672 0.011 0.012 0.006 0.013 0.003 0.012 0.001
|
|
-0.014 -0.103 0.034 -0.004 0.004 -0.006 0.005 -0.006 -0.002
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.178 0.012 0.032 0.013 0.033 0.013 0.032 0.060 -0.023
|
|
-0.036 0.005 -0.046 0.005 -0.046 0.004 -0.046 0.044 0.034
|
|
|
|
2 0.004 0.564 0.009 0.012 0.005 0.012 0.002 0.011 0.001
|
|
-0.013 -0.084 0.029 -0.004 0.004 -0.005 0.004 -0.006 -0.001
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 83.43 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.500000,-0.250000, 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 -8.162 -1.090 -0.896 -1.432 -1.334 -1.332 -1.431 -0.896 -1.089
|
|
0.000 -1.087 0.896 -1.431 1.334 -1.334 1.432 -0.896 1.087
|
|
|
|
2 -1.090 -5.307 0.001 -0.499 -0.000 -0.456 0.003 -0.654 -0.001
|
|
1.087 0.000 -1.322 -0.004 -0.211 -0.002 -0.192 0.001 -0.300
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.820 -0.552 -1.602 -0.517 -2.004 -0.619 -2.110 -0.136 -1.565
|
|
-4.324 -1.564 0.136 -2.111 0.621 -2.004 0.517 -1.602 0.550
|
|
|
|
2 -1.566 -5.172 0.915 -0.417 0.074 -0.548 0.082 -0.612 0.194
|
|
0.550 -2.043 -1.144 -0.266 -0.213 -0.133 -0.260 -0.397 -0.290
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.467 0.216 -0.891 0.631 -2.167 0.901 -1.826 1.549 -1.493
|
|
-7.608 -1.492 -1.549 -1.827 -0.899 -2.167 -0.631 -0.891 -0.219
|
|
|
|
2 -1.494 -3.681 1.445 -0.232 0.298 -0.475 0.341 -0.328 0.346
|
|
-0.219 -3.487 -0.035 -0.400 -0.151 -0.513 -0.104 -0.639 -0.119
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.582 0.456 0.677 1.071 -0.602 1.732 -0.802 1.241 -0.973
|
|
-5.656 -0.972 -1.242 -0.803 -1.730 -0.602 -1.071 0.677 -0.459
|
|
|
|
2 -0.974 -2.310 0.546 0.038 0.293 0.013 0.256 0.387 0.230
|
|
-0.459 -3.483 0.780 -0.323 0.210 -0.685 0.132 -0.676 0.285
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.334 0.594 0.826 0.755 0.185 0.862 -0.468 0.023 -0.802
|
|
-3.926 -0.801 -0.023 -0.469 -0.859 0.185 -0.755 0.826 -0.598
|
|
|
|
2 -0.803 -1.661 -0.117 0.029 0.034 0.192 0.047 0.368 0.038
|
|
-0.598 -3.424 0.376 -0.153 0.264 -0.326 0.161 -0.073 0.028
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.809 0.760 0.470 0.759 0.293 0.494 -0.215 -0.268 -0.542
|
|
-2.643 -0.539 0.268 -0.216 -0.490 0.293 -0.759 0.469 -0.766
|
|
|
|
2 -0.543 -1.089 0.032 0.037 -0.136 0.135 -0.073 0.267 -0.023
|
|
-0.766 -3.577 0.023 -0.295 0.048 -0.210 0.058 0.038 0.094
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.946 0.754 0.061 0.618 0.225 0.262 0.037 -0.283 -0.163
|
|
-1.424 -0.163 0.282 0.035 -0.253 0.227 -0.619 0.060 -0.766
|
|
|
|
2 -0.165 0.003 0.059 0.113 -0.064 0.255 0.020 0.145 -0.071
|
|
-0.767 -3.888 0.066 -0.217 -0.032 -0.178 0.013 0.065 -0.027
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.515 0.629 0.000 0.440 0.128 0.099 0.094 -0.184 0.035
|
|
-0.757 0.021 0.186 0.090 -0.101 0.142 -0.435 -0.000 -0.633
|
|
|
|
2 0.034 1.203 0.070 0.195 0.034 0.228 -0.021 0.008 0.023
|
|
-0.636 -3.644 0.085 -0.145 -0.024 -0.009 -0.002 0.121 -0.023
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.152 0.421 -0.048 0.292 0.059 0.099 0.154 -0.098 0.183
|
|
-0.360 0.172 0.097 0.156 -0.107 0.062 -0.287 -0.047 -0.417
|
|
|
|
2 0.184 2.383 0.015 0.196 -0.015 0.108 0.035 -0.015 0.020
|
|
-0.418 -2.292 0.077 0.067 0.001 0.125 0.036 0.013 0.026
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.841 0.253 -0.039 0.191 0.052 0.086 0.116 -0.052 0.161
|
|
-0.195 0.160 0.052 0.118 -0.090 0.053 -0.190 -0.040 -0.248
|
|
|
|
2 0.161 2.123 0.004 0.014 0.007 0.018 -0.007 0.001 -0.017
|
|
-0.249 -0.823 0.045 0.083 -0.001 0.027 0.016 -0.003 0.039
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.641 0.177 -0.029 0.142 0.044 0.070 0.092 -0.032 0.120
|
|
-0.133 0.119 0.032 0.093 -0.072 0.044 -0.141 -0.030 -0.175
|
|
|
|
2 0.121 1.431 0.009 0.012 0.002 0.023 -0.003 0.006 -0.006
|
|
-0.176 -0.314 0.034 0.011 0.004 0.002 0.010 -0.004 0.005
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.509 0.135 -0.023 0.111 0.036 0.058 0.074 -0.022 0.095
|
|
-0.100 0.094 0.022 0.075 -0.059 0.036 -0.111 -0.023 -0.134
|
|
|
|
2 0.095 1.041 0.008 0.017 0.001 0.023 -0.002 0.007 -0.001
|
|
-0.135 -0.182 0.028 0.002 0.003 -0.002 0.008 -0.004 0.004
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.416 0.108 -0.018 0.090 0.031 0.049 0.061 -0.016 0.077
|
|
-0.079 0.077 0.016 0.061 -0.050 0.031 -0.090 -0.018 -0.107
|
|
|
|
2 0.078 0.806 0.007 0.017 0.001 0.021 -0.001 0.007 -0.000
|
|
-0.107 -0.125 0.024 -0.000 0.002 -0.002 0.006 -0.003 0.004
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.348 0.089 -0.014 0.074 0.026 0.041 0.051 -0.012 0.064
|
|
-0.064 0.064 0.012 0.051 -0.042 0.026 -0.074 -0.015 -0.088
|
|
|
|
2 0.065 0.649 0.006 0.015 0.001 0.019 -0.001 0.006 0.000
|
|
-0.088 -0.092 0.020 -0.001 0.002 -0.002 0.005 -0.003 0.003
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.295 0.074 -0.012 0.063 0.023 0.036 0.043 -0.010 0.054
|
|
-0.054 0.054 0.010 0.044 -0.036 0.023 -0.063 -0.012 -0.074
|
|
|
|
2 0.055 0.537 0.005 0.014 0.001 0.016 -0.000 0.006 0.000
|
|
-0.074 -0.072 0.018 -0.001 0.002 -0.002 0.004 -0.003 0.003
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 83.17 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = ( 0.000000,-0.250000,-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 -3.997 -0.891 -0.224 -0.224 -0.891 -0.891 -0.224 -0.224 -0.891
|
|
0.000 -0.891 0.224 -0.225 0.891 -0.891 0.224 -0.224 0.891
|
|
|
|
2 -0.891 -7.621 -0.001 -1.280 -0.004 -1.323 0.000 -1.285 -0.002
|
|
0.891 0.000 -2.008 0.002 -0.589 -0.002 -0.685 0.002 -0.585
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.460 -0.057 -0.505 0.031 -1.458 -0.057 -0.505 0.031 -1.458
|
|
-3.444 -1.458 -0.031 -0.505 0.057 -1.458 -0.031 -0.505 0.057
|
|
|
|
2 -1.458 -7.428 1.160 -1.210 0.311 -0.981 0.448 -1.215 0.312
|
|
0.057 -3.047 -1.903 -0.797 -0.479 -0.942 -0.462 -0.797 -0.475
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.007 0.622 0.134 0.600 -0.559 0.622 0.134 0.600 -0.559
|
|
-2.790 -0.558 -0.600 0.134 -0.622 -0.559 -0.600 0.134 -0.622
|
|
|
|
2 -0.559 -5.382 2.477 -0.256 0.548 -0.159 0.468 -0.261 0.549
|
|
-0.622 -5.174 -0.891 -1.233 -0.110 -0.839 -0.213 -1.233 -0.106
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.781 0.426 0.327 0.164 -0.278 0.426 0.327 0.164 -0.278
|
|
-1.153 -0.277 -0.164 0.327 -0.426 -0.278 -0.164 0.327 -0.426
|
|
|
|
2 -0.278 -2.827 1.613 0.313 0.377 0.133 0.515 0.307 0.379
|
|
-0.427 -5.715 1.594 -0.973 0.158 -0.696 0.120 -0.973 0.162
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.690 0.326 0.215 -0.049 -0.088 0.326 0.215 -0.049 -0.088
|
|
-0.559 -0.088 0.049 0.215 -0.326 -0.088 0.049 0.215 -0.327
|
|
|
|
2 -0.088 -1.334 -0.270 0.606 0.043 0.189 0.158 0.599 0.045
|
|
-0.327 -5.145 0.832 -0.404 0.123 -0.351 0.311 -0.404 0.128
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.463 0.245 0.144 -0.121 -0.080 0.245 0.144 -0.122 -0.080
|
|
-0.284 -0.079 0.122 0.144 -0.245 -0.080 0.122 0.144 -0.246
|
|
|
|
2 -0.080 -0.587 0.040 0.453 0.128 0.316 -0.065 0.444 0.129
|
|
-0.246 -4.880 0.152 -0.040 0.196 -0.331 0.314 -0.040 0.203
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.339 0.232 0.071 -0.142 -0.019 0.232 0.071 -0.143 -0.018
|
|
-0.182 -0.018 0.143 0.070 -0.232 -0.018 0.143 0.070 -0.232
|
|
|
|
2 -0.018 0.793 0.006 0.275 -0.107 0.290 -0.163 0.261 -0.108
|
|
-0.233 -4.882 0.140 0.150 0.049 -0.081 0.122 0.146 0.059
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.261 0.192 -0.005 -0.119 0.017 0.193 -0.005 -0.118 0.018
|
|
-0.112 0.018 0.119 -0.004 -0.194 0.017 0.119 -0.005 -0.194
|
|
|
|
2 0.019 2.256 0.054 0.090 -0.028 0.267 -0.056 0.082 -0.043
|
|
-0.195 -4.371 0.154 0.220 0.051 -0.048 0.026 0.192 0.059
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.200 0.128 -0.031 -0.066 0.055 0.129 -0.031 -0.066 0.058
|
|
-0.068 0.055 0.067 -0.032 -0.129 0.056 0.067 -0.030 -0.129
|
|
|
|
2 0.057 3.255 0.006 -0.028 -0.027 0.092 -0.019 -0.026 -0.013
|
|
-0.128 -2.005 0.090 0.039 -0.028 0.147 -0.033 0.026 -0.004
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.153 0.083 -0.026 -0.038 0.049 0.083 -0.026 -0.039 0.048
|
|
-0.046 0.048 0.038 -0.026 -0.083 0.048 0.038 -0.026 -0.082
|
|
|
|
2 0.049 2.285 0.020 0.002 0.015 0.014 -0.000 0.012 0.000
|
|
-0.082 -0.627 0.067 -0.001 0.005 0.023 -0.006 -0.007 0.002
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.120 0.060 -0.020 -0.025 0.038 0.061 -0.020 -0.026 0.038
|
|
-0.034 0.037 0.026 -0.020 -0.061 0.038 0.026 -0.020 -0.060
|
|
|
|
2 0.038 1.581 0.018 0.012 0.010 0.025 0.002 0.018 0.004
|
|
-0.060 -0.315 0.057 -0.007 0.010 -0.001 0.000 -0.009 0.006
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.098 0.047 -0.016 -0.019 0.030 0.047 -0.016 -0.019 0.030
|
|
-0.027 0.030 0.019 -0.015 -0.047 0.030 0.019 -0.016 -0.047
|
|
|
|
2 0.030 1.187 0.015 0.014 0.008 0.026 0.002 0.018 0.004
|
|
-0.047 -0.203 0.049 -0.007 0.010 -0.005 0.002 -0.008 0.007
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.081 0.038 -0.013 -0.014 0.025 0.038 -0.013 -0.014 0.025
|
|
-0.022 0.025 0.014 -0.012 -0.038 0.025 0.014 -0.012 -0.038
|
|
|
|
2 0.025 0.935 0.013 0.014 0.006 0.024 0.002 0.017 0.004
|
|
-0.038 -0.145 0.041 -0.007 0.009 -0.005 0.003 -0.008 0.007
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.068 0.032 -0.010 -0.012 0.021 0.032 -0.010 -0.012 0.021
|
|
-0.019 0.021 0.012 -0.010 -0.032 0.021 0.012 -0.010 -0.031
|
|
|
|
2 0.021 0.762 0.011 0.013 0.005 0.021 0.002 0.016 0.003
|
|
-0.031 -0.111 0.036 -0.006 0.008 -0.005 0.003 -0.007 0.007
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.059 0.027 -0.009 -0.010 0.018 0.027 -0.009 -0.010 0.018
|
|
-0.016 0.017 0.010 -0.009 -0.027 0.018 0.010 -0.009 -0.027
|
|
|
|
2 0.018 0.635 0.009 0.012 0.004 0.019 0.002 0.014 0.003
|
|
-0.027 -0.089 0.031 -0.005 0.007 -0.004 0.003 -0.006 0.006
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 87.21 [%]
|
|
|
|
==== Random stopping power along Cartesian direction ===
|
|
==== 4.0000 0.0000 0.0000 ====
|
|
# |v| (a.u.) , RSP (a.u.)
|
|
0.10000000 0.01408920
|
|
0.20000000 0.02838918
|
|
0.30000000 0.04289375
|
|
0.40000000 0.05717621
|
|
0.50000000 0.07119764
|
|
0.60000000 0.08536029
|
|
0.70000000 0.09991577
|
|
0.80000000 0.11491100
|
|
0.90000000 0.13018244
|
|
1.00000000 0.14544765
|
|
1.10000000 0.16022795
|
|
1.20000000 0.17353961
|
|
1.30000000 0.18511568
|
|
1.40000000 0.19484126
|
|
1.50000000 0.20204548
|
|
1.60000000 0.20696630
|
|
1.70000000 0.21037241
|
|
1.80000000 0.21251673
|
|
1.90000000 0.21317960
|
|
2.00000000 0.21169015
|
|
2.10000000 0.20858251
|
|
2.20000000 0.20551138
|
|
2.30000000 0.20388155
|
|
2.40000000 0.20336828
|
|
2.50000000 0.20313163
|
|
2.60000000 0.20243544
|
|
2.70000000 0.20077066
|
|
2.80000000 0.19766397
|
|
2.90000000 0.19288397
|
|
3.00000000 0.18655392
|
|
3.10000000 0.17908012
|
|
3.20000000 0.17088775
|
|
3.30000000 0.16238404
|
|
3.40000000 0.15392096
|
|
3.50000000 0.14560894
|
|
3.60000000 0.13749219
|
|
3.70000000 0.12961396
|
|
3.80000000 0.12202484
|
|
3.90000000 0.11483679
|
|
4.00000000 0.10818764
|
|
=========================================================
|
|
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 12, }
|
|
...
|
|
|
|
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 3.3725000 3.3725000 G(1)= -0.1482580 0.1482580 0.1482580
|
|
R(2)= 3.3725000 0.0000000 3.3725000 G(2)= 0.1482580 -0.1482580 0.1482580
|
|
R(3)= 3.3725000 3.3725000 0.0000000 G(3)= 0.1482580 0.1482580 -0.1482580
|
|
Unit cell volume ucvol= 7.6715986E+01 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 : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750
|
|
2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500
|
|
3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500
|
|
6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
==== Q-mesh for the screening function ====
|
|
Number of points in the irreducible wedge : 6
|
|
Reduced coordinates and weights :
|
|
|
|
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125
|
|
2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375
|
|
3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500
|
|
4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500
|
|
5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 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 = 21
|
|
- Number of bands treated by each node ~21
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t16i_DS3_QPS
|
|
file not found, 1st iteration initialized with KS eigenelements
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.104281
|
|
r_s = 1.3180
|
|
omega_plasma = 31.1500 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 1.046592E+01 0.000000E+00
|
|
3 2.093183E+01 0.000000E+00
|
|
4 3.139775E+01 0.000000E+00
|
|
5 4.186367E+01 0.000000E+00
|
|
6 5.232958E+01 0.000000E+00
|
|
7 6.279550E+01 0.000000E+00
|
|
8 7.326142E+01 0.000000E+00
|
|
9 8.372733E+01 0.000000E+00
|
|
10 9.419325E+01 0.000000E+00
|
|
11 1.046592E+02 0.000000E+00
|
|
12 1.151251E+02 0.000000E+00
|
|
13 1.255910E+02 0.000000E+00
|
|
14 1.360569E+02 0.000000E+00
|
|
15 1.465228E+02 0.000000E+00
|
|
16 1.569888E+02 0.000000E+00
|
|
17 1.674547E+02 0.000000E+00
|
|
18 1.779206E+02 0.000000E+00
|
|
19 1.883865E+02 0.000000E+00
|
|
20 1.988524E+02 0.000000E+00
|
|
21 2.093183E+02 0.000000E+00
|
|
22 2.197843E+02 0.000000E+00
|
|
23 2.302502E+02 0.000000E+00
|
|
24 2.407161E+02 0.000000E+00
|
|
25 2.511820E+02 0.000000E+00
|
|
26 2.616479E+02 0.000000E+00
|
|
27 2.721138E+02 0.000000E+00
|
|
28 2.825798E+02 0.000000E+00
|
|
29 2.930457E+02 0.000000E+00
|
|
30 3.035116E+02 0.000000E+00
|
|
31 3.139775E+02 0.000000E+00
|
|
32 3.244434E+02 0.000000E+00
|
|
33 3.349093E+02 0.000000E+00
|
|
34 3.453753E+02 0.000000E+00
|
|
35 3.558412E+02 0.000000E+00
|
|
36 3.663071E+02 0.000000E+00
|
|
37 3.767730E+02 0.000000E+00
|
|
38 3.872389E+02 0.000000E+00
|
|
39 3.977048E+02 0.000000E+00
|
|
40 4.081708E+02 0.000000E+00
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -8.110 -0.000 -1.386 -0.003 -1.382 0.001 -1.386 0.002
|
|
-0.000 0.000 -2.708 -0.002 -0.977 -0.001 -0.979 0.003 -0.978
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 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 -8.017 1.819 -1.190 0.740 -1.186 0.743 -1.190 0.745
|
|
0.000 -3.181 -2.373 -0.881 -0.696 -0.880 -0.698 -0.876 -0.697
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 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 -6.048 2.506 -0.154 0.603 -0.149 0.607 -0.154 0.608
|
|
0.000 -5.917 -0.822 -1.145 0.051 -1.144 0.049 -1.140 0.050
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 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 -2.504 1.990 0.207 0.563 0.212 0.567 0.207 0.569
|
|
0.000 -6.609 2.105 -1.049 0.258 -1.047 0.257 -1.044 0.258
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 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 -0.785 -0.509 0.588 0.225 0.593 0.230 0.587 0.232
|
|
0.000 -5.782 0.476 -0.545 0.285 -0.543 0.283 -0.538 0.285
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 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 0.132 0.175 0.575 -0.014 0.582 -0.008 0.574 -0.006
|
|
0.000 -4.968 0.432 -0.046 0.430 -0.043 0.428 -0.038 0.429
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 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 1.383 0.041 0.262 -0.235 0.272 -0.225 0.258 -0.222
|
|
0.000 -4.780 0.098 0.134 0.161 0.141 0.160 0.148 0.162
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 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 3.005 0.101 0.105 -0.133 0.110 -0.116 0.074 -0.103
|
|
0.000 -3.428 0.206 0.189 -0.052 0.218 -0.045 0.206 -0.035
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 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 2.919 0.001 -0.007 -0.017 -0.021 -0.020 -0.012 -0.037
|
|
0.000 -1.209 0.093 0.046 -0.046 0.052 -0.029 0.028 -0.026
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 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 1.943 0.023 0.008 0.002 0.001 -0.003 0.007 -0.008
|
|
0.000 -0.466 0.083 0.004 -0.019 0.005 -0.013 -0.002 -0.016
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 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 1.394 0.021 0.016 0.004 0.012 0.001 0.016 -0.001
|
|
0.000 -0.267 0.069 -0.004 -0.008 -0.004 -0.005 -0.008 -0.006
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 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 1.067 0.018 0.018 0.005 0.014 0.002 0.017 0.001
|
|
0.000 -0.182 0.058 -0.005 -0.003 -0.006 -0.001 -0.008 -0.002
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 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 0.852 0.015 0.017 0.004 0.014 0.002 0.017 0.001
|
|
0.000 -0.135 0.049 -0.005 -0.001 -0.006 0.001 -0.008 -0.000
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 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 0.699 0.013 0.015 0.004 0.014 0.002 0.015 0.002
|
|
0.000 -0.105 0.042 -0.005 0.000 -0.005 0.001 -0.007 0.001
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 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 0.587 0.011 0.014 0.003 0.013 0.002 0.014 0.002
|
|
0.000 -0.085 0.037 -0.005 0.001 -0.005 0.002 -0.006 0.001
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 9.5263
|
|
dielectric constant without local fields = 9.8476
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 66.28 [%]
|
|
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
|
|
0.105 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
|
|
-0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
|
|
1 2 3 4 5 6 7 8 9
|
|
0.105 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
|
|
-0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.048 0.007 -0.003 -0.020 0.008 0.020 -0.008 -0.007 0.003
|
|
-0.112 0.003 0.007 -0.008 -0.020 0.008 0.020 -0.003 -0.007
|
|
1 2 3 4 5 6 7 8 9
|
|
0.048 0.003 -0.007 -0.008 0.020 0.008 -0.020 -0.003 0.007
|
|
-0.112 -0.007 -0.003 0.020 0.008 -0.020 -0.008 0.007 0.003
|
|
|
|
|
|
Upper and lower wings at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.079 0.016 -0.002 -0.049 0.006 0.049 -0.006 -0.016 0.002
|
|
-0.385 0.002 0.016 -0.006 -0.049 0.006 0.049 -0.002 -0.016
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.079 0.002 -0.016 -0.006 0.049 0.006 -0.049 -0.002 0.016
|
|
-0.385 -0.016 -0.002 0.049 0.006 -0.049 -0.006 0.016 0.002
|
|
|
|
|
|
Upper and lower wings at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.062 0.029 -0.026 -0.087 0.076 0.087 -0.076 -0.029 0.026
|
|
-1.086 0.026 0.029 -0.076 -0.087 0.076 0.087 -0.026 -0.029
|
|
1 2 3 4 5 6 7 8 9
|
|
-0.062 0.026 -0.029 -0.077 0.087 0.076 -0.087 -0.026 0.029
|
|
-1.086 -0.029 -0.026 0.087 0.077 -0.087 -0.076 0.029 0.026
|
|
|
|
|
|
Upper and lower wings at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.176 0.001 -0.035 -0.002 0.106 0.002 -0.106 -0.001 0.035
|
|
-1.319 0.035 0.001 -0.106 -0.002 0.106 0.002 -0.035 -0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.176 0.035 -0.001 -0.106 0.002 0.106 -0.002 -0.035 0.001
|
|
-1.319 -0.001 -0.035 0.002 0.106 -0.002 -0.106 0.001 0.035
|
|
|
|
|
|
Upper and lower wings at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.428 -0.015 -0.026 0.045 0.078 -0.045 -0.078 0.015 0.026
|
|
-0.607 0.026 -0.015 -0.078 0.045 0.078 -0.045 -0.026 0.015
|
|
1 2 3 4 5 6 7 8 9
|
|
1.428 0.026 0.015 -0.078 -0.045 0.078 0.045 -0.026 -0.015
|
|
-0.607 0.015 -0.026 -0.045 0.078 0.045 -0.078 -0.015 0.026
|
|
|
|
|
|
Upper and lower wings at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.334 -0.019 -0.016 0.058 0.050 -0.058 -0.049 0.019 0.016
|
|
-0.321 0.016 -0.019 -0.050 0.058 0.049 -0.058 -0.016 0.019
|
|
1 2 3 4 5 6 7 8 9
|
|
1.334 0.017 0.020 -0.049 -0.058 0.049 0.058 -0.017 -0.020
|
|
-0.321 0.020 -0.017 -0.058 0.049 0.058 -0.049 -0.020 0.017
|
|
|
|
|
|
Upper and lower wings at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.262 -0.022 -0.005 0.066 0.016 -0.066 -0.016 0.022 0.005
|
|
-0.194 0.005 -0.022 -0.016 0.066 0.016 -0.066 -0.005 0.022
|
|
1 2 3 4 5 6 7 8 9
|
|
1.262 0.005 0.022 -0.016 -0.066 0.016 0.066 -0.005 -0.022
|
|
-0.194 0.022 -0.005 -0.066 0.016 0.066 -0.016 -0.022 0.005
|
|
|
|
|
|
Upper and lower wings at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.203 -0.014 0.004 0.043 -0.013 -0.043 0.013 0.014 -0.004
|
|
-0.113 -0.004 -0.014 0.013 0.043 -0.013 -0.043 0.004 0.014
|
|
1 2 3 4 5 6 7 8 9
|
|
1.203 -0.004 0.014 0.013 -0.043 -0.013 0.043 0.004 -0.014
|
|
-0.113 0.014 0.004 -0.043 -0.013 0.043 0.013 -0.014 -0.005
|
|
|
|
|
|
Upper and lower wings at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.151 -0.008 0.004 0.025 -0.012 -0.025 0.012 0.008 -0.004
|
|
-0.076 -0.004 -0.008 0.012 0.025 -0.012 -0.025 0.004 0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
1.151 -0.004 0.008 0.012 -0.025 -0.012 0.025 0.004 -0.008
|
|
-0.076 0.008 0.004 -0.025 -0.012 0.025 0.012 -0.008 -0.004
|
|
|
|
|
|
Upper and lower wings at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.118 -0.006 0.003 0.017 -0.009 -0.017 0.009 0.006 -0.003
|
|
-0.056 -0.003 -0.006 0.009 0.017 -0.009 -0.017 0.003 0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
1.118 -0.003 0.006 0.009 -0.017 -0.009 0.017 0.003 -0.006
|
|
-0.056 0.006 0.003 -0.017 -0.009 0.017 0.009 -0.006 -0.003
|
|
|
|
|
|
Upper and lower wings at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.095 -0.004 0.002 0.012 -0.007 -0.012 0.007 0.004 -0.002
|
|
-0.044 -0.002 -0.004 0.007 0.012 -0.007 -0.012 0.002 0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
1.095 -0.002 0.004 0.007 -0.012 -0.007 0.012 0.002 -0.004
|
|
-0.044 0.004 0.002 -0.012 -0.007 0.012 0.007 -0.004 -0.002
|
|
|
|
|
|
Upper and lower wings at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.078 -0.003 0.002 0.010 -0.006 -0.010 0.006 0.003 -0.002
|
|
-0.035 -0.002 -0.003 0.006 0.010 -0.006 -0.010 0.002 0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
1.078 -0.002 0.003 0.006 -0.010 -0.006 0.010 0.002 -0.003
|
|
-0.035 0.003 0.002 -0.010 -0.006 0.010 0.006 -0.003 -0.002
|
|
|
|
|
|
Upper and lower wings at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.066 -0.003 0.002 0.008 -0.005 -0.008 0.005 0.003 -0.002
|
|
-0.029 -0.002 -0.003 0.005 0.008 -0.005 -0.008 0.002 0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
1.066 -0.002 0.003 0.005 -0.008 -0.005 0.008 0.002 -0.003
|
|
-0.029 0.003 0.002 -0.008 -0.005 0.008 0.005 -0.003 -0.002
|
|
|
|
|
|
Upper and lower wings at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.056 -0.002 0.001 0.006 -0.004 -0.007 0.004 0.002 -0.001
|
|
-0.025 -0.001 -0.002 0.004 0.006 -0.004 -0.007 0.001 0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
1.056 -0.001 0.002 0.004 -0.007 -0.004 0.007 0.001 -0.002
|
|
-0.025 0.002 0.001 -0.007 -0.004 0.007 0.004 -0.002 -0.001
|
|
|
|
|
|
Upper and lower wings at the 16 th omega 156.9888 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.048 -0.002 0.001 0.005 -0.004 -0.005 0.004 0.002 -0.001
|
|
-0.021 -0.001 -0.002 0.004 0.005 -0.004 -0.005 0.001 0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
1.048 -0.001 0.002 0.004 -0.005 -0.004 0.005 0.001 -0.002
|
|
-0.021 0.002 0.001 -0.005 -0.004 0.005 0.004 -0.002 -0.001
|
|
|
|
|
|
Upper and lower wings at the 17 th omega 167.4547 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.042 -0.002 0.001 0.005 -0.003 -0.005 0.003 0.002 -0.001
|
|
-0.018 -0.001 -0.002 0.003 0.005 -0.003 -0.005 0.001 0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
1.042 -0.001 0.002 0.003 -0.005 -0.003 0.005 0.001 -0.002
|
|
-0.018 0.002 0.001 -0.005 -0.003 0.005 0.003 -0.002 -0.001
|
|
|
|
|
|
Upper and lower wings at the 18 th omega 177.9206 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.037 -0.001 0.001 0.004 -0.003 -0.004 0.003 0.001 -0.001
|
|
-0.016 -0.001 -0.001 0.003 0.004 -0.003 -0.004 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.037 -0.001 0.001 0.003 -0.004 -0.003 0.004 0.001 -0.001
|
|
-0.016 0.001 0.001 -0.004 -0.003 0.004 0.003 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 19 th omega 188.3865 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.033 -0.001 0.001 0.004 -0.002 -0.004 0.002 0.001 -0.001
|
|
-0.014 -0.001 -0.001 0.002 0.004 -0.002 -0.004 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.033 -0.001 0.001 0.002 -0.004 -0.002 0.004 0.001 -0.001
|
|
-0.014 0.001 0.001 -0.004 -0.002 0.004 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 20 th omega 198.8524 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.030 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001
|
|
-0.012 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.030 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001
|
|
-0.012 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 21 th omega 209.3183 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.027 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001
|
|
-0.011 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.027 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001
|
|
-0.011 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 22 th omega 219.7843 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.024 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001
|
|
-0.010 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.024 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001
|
|
-0.010 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 23 th omega 230.2502 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.009 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.009 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
|
|
|
|
|
|
Upper and lower wings at the 24 th omega 240.7161 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.020 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.020 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 25 th omega 251.1820 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.018 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.018 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 26 th omega 261.6479 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.017 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.007 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.017 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.007 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 27 th omega 272.1138 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.016 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000
|
|
-0.006 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
1.016 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001
|
|
-0.006 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000
|
|
|
|
|
|
Upper and lower wings at the 28 th omega 282.5798 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 29 th omega 293.0457 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 30 th omega 303.5116 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 31 th omega 313.9775 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 32 th omega 324.4434 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 33 th omega 334.9093 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 34 th omega 345.3753 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 35 th omega 355.8412 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 36 th omega 366.3071 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 37 th omega 376.7730 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 38 th omega 387.2389 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 39 th omega 397.7048 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 40 th omega 408.1708 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000
|
|
-0.003 -0.000 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.007 -0.000 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000
|
|
-0.003 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.000
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 2 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 -7.799 -1.288 -0.950 -0.949 -1.288 -0.949 -1.288 -1.288 -0.949
|
|
0.000 -1.288 0.949 -0.949 1.287 -0.949 1.288 -1.287 0.949
|
|
|
|
2 -1.288 -6.198 -0.002 -0.856 -0.005 -0.859 -0.005 -0.700 0.000
|
|
1.288 0.000 -1.234 -0.003 -0.193 0.002 -0.196 0.006 -0.254
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.710 -0.482 -1.692 -0.435 -1.890 -0.435 -1.891 -0.482 -1.691
|
|
-4.524 -1.891 0.435 -1.692 0.482 -1.692 0.482 -1.889 0.435
|
|
|
|
2 -1.890 -6.128 0.660 -0.942 0.080 -0.945 0.080 -0.506 0.086
|
|
0.483 -2.311 -1.149 -0.425 -0.297 -0.421 -0.300 -0.419 -0.181
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.165 0.562 -1.636 1.485 -1.596 1.485 -1.597 0.563 -1.635
|
|
-8.130 -1.597 -1.485 -1.635 -0.563 -1.635 -0.563 -1.595 -1.485
|
|
|
|
2 -1.597 -4.450 1.414 -0.490 0.346 -0.493 0.346 -0.218 0.175
|
|
-0.562 -4.192 -0.334 -1.022 -0.090 -1.017 -0.093 -0.470 -0.253
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.263 0.767 0.361 1.458 -0.721 1.458 -0.722 0.768 0.362
|
|
-4.253 -0.722 -1.458 0.361 -0.768 0.362 -0.768 -0.721 -1.458
|
|
|
|
2 -0.722 -2.542 0.926 0.305 0.257 0.301 0.258 0.116 0.429
|
|
-0.767 -4.371 0.667 -1.056 0.121 -1.051 0.117 -0.351 0.119
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.362 0.628 0.851 0.303 -0.546 0.303 -0.547 0.628 0.852
|
|
-3.228 -0.547 -0.303 0.852 -0.628 0.852 -0.628 -0.545 -0.303
|
|
|
|
2 -0.546 -1.775 -0.077 0.510 0.035 0.504 0.036 -0.058 0.047
|
|
-0.627 -4.134 0.472 -0.237 0.163 -0.231 0.159 -0.198 0.159
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.750 0.683 0.424 -0.086 -0.289 -0.086 -0.290 0.684 0.426
|
|
-1.871 -0.290 0.085 0.425 -0.684 0.425 -0.684 -0.288 0.086
|
|
|
|
2 -0.290 -0.852 -0.013 0.362 0.034 0.354 0.034 0.094 -0.033
|
|
-0.683 -4.307 -0.000 -0.094 -0.005 -0.087 -0.009 -0.169 0.038
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.511 0.608 0.160 -0.170 -0.072 -0.170 -0.074 0.608 0.162
|
|
-0.980 -0.074 0.169 0.161 -0.610 0.161 -0.610 -0.071 0.171
|
|
|
|
2 -0.074 0.321 0.129 0.249 -0.019 0.235 -0.019 0.111 -0.003
|
|
-0.608 -4.424 0.077 0.063 0.040 0.072 0.036 -0.223 0.023
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.167 0.492 0.022 -0.140 0.039 -0.140 0.036 0.490 0.020
|
|
-0.552 0.035 0.139 0.022 -0.493 0.022 -0.494 0.040 0.141
|
|
|
|
2 0.034 1.426 0.087 0.148 0.025 0.109 0.016 0.166 0.016
|
|
-0.491 -4.099 0.145 0.125 0.035 0.123 0.028 -0.142 0.065
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.887 0.317 -0.024 -0.054 0.162 -0.055 0.164 0.315 -0.022
|
|
-0.274 0.159 0.054 -0.024 -0.313 -0.024 -0.318 0.161 0.054
|
|
|
|
2 0.157 2.793 0.033 -0.012 -0.074 -0.003 -0.052 0.178 -0.024
|
|
-0.317 -2.308 0.097 0.052 -0.014 0.024 -0.051 0.029 0.009
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.658 0.201 -0.017 -0.019 0.124 -0.019 0.125 0.196 -0.018
|
|
-0.157 0.125 0.018 -0.018 -0.197 -0.018 -0.199 0.123 0.020
|
|
|
|
2 0.124 2.310 0.014 0.013 0.011 0.015 0.034 0.009 0.004
|
|
-0.201 -0.807 0.061 0.004 -0.020 -0.001 0.001 0.042 0.006
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.505 0.145 -0.011 -0.007 0.095 -0.007 0.096 0.143 -0.012
|
|
-0.110 0.096 0.007 -0.012 -0.144 -0.012 -0.144 0.094 0.007
|
|
|
|
2 0.096 1.559 0.015 0.018 0.009 0.019 0.012 0.018 0.003
|
|
-0.145 -0.331 0.050 -0.002 -0.002 -0.006 0.009 -0.007 0.007
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.404 0.112 -0.008 -0.002 0.076 -0.002 0.077 0.111 -0.008
|
|
-0.084 0.077 0.002 -0.008 -0.111 -0.008 -0.111 0.075 0.002
|
|
|
|
2 0.077 1.145 0.012 0.018 0.007 0.019 0.008 0.022 0.002
|
|
-0.112 -0.198 0.041 -0.003 0.001 -0.007 0.007 -0.010 0.007
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.331 0.090 -0.006 0.000 0.062 0.000 0.063 0.089 -0.006
|
|
-0.067 0.063 -0.000 -0.006 -0.089 -0.006 -0.090 0.062 -0.000
|
|
|
|
2 0.063 0.892 0.009 0.016 0.005 0.018 0.006 0.021 0.002
|
|
-0.090 -0.138 0.034 -0.003 0.002 -0.006 0.006 -0.009 0.006
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.278 0.074 -0.004 0.001 0.052 0.001 0.052 0.074 -0.005
|
|
-0.055 0.052 -0.002 -0.004 -0.074 -0.004 -0.074 0.052 -0.001
|
|
|
|
2 0.052 0.721 0.008 0.015 0.004 0.016 0.004 0.019 0.002
|
|
-0.074 -0.103 0.029 -0.003 0.002 -0.005 0.005 -0.007 0.005
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.236 0.063 -0.003 0.002 0.044 0.002 0.044 0.062 -0.004
|
|
-0.046 0.044 -0.002 -0.003 -0.062 -0.003 -0.062 0.044 -0.002
|
|
|
|
2 0.044 0.598 0.007 0.013 0.003 0.014 0.004 0.017 0.001
|
|
-0.063 -0.081 0.025 -0.003 0.002 -0.005 0.005 -0.006 0.005
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 82.93 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 3 q = ( 0.500000, 0.250000, 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 -5.725 -0.954 -0.086 -1.077 -1.077 -0.086 -0.954 -1.077 -1.077
|
|
0.000 -0.954 0.086 -1.077 1.078 -0.086 0.954 -1.077 1.077
|
|
|
|
2 -0.954 -6.689 0.000 -1.034 0.001 -0.948 0.000 -1.037 -0.001
|
|
0.954 0.000 -1.906 -0.003 -0.444 -0.000 -0.478 0.003 -0.443
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.329 -0.382 -0.343 -0.233 -1.717 0.109 -1.464 -0.233 -1.717
|
|
-3.879 -1.464 -0.109 -1.717 0.234 -0.343 0.382 -1.717 0.233
|
|
|
|
2 -1.464 -6.574 1.182 -0.837 0.242 -1.038 0.301 -0.840 0.240
|
|
0.382 -2.585 -1.826 -0.612 -0.356 -0.642 -0.418 -0.606 -0.355
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.089 0.430 0.276 1.080 -0.997 0.620 -1.091 1.080 -0.997
|
|
-5.307 -1.091 -0.620 -0.997 -1.080 0.276 -0.430 -0.997 -1.081
|
|
|
|
2 -1.091 -4.708 2.428 -0.259 0.427 -0.167 0.484 -0.262 0.424
|
|
-0.430 -4.549 -0.489 -0.808 -0.183 -1.055 -0.093 -0.803 -0.183
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.400 0.582 0.564 0.820 -0.062 0.151 -0.638 0.821 -0.062
|
|
-2.596 -0.638 -0.151 -0.062 -0.820 0.564 -0.582 -0.062 -0.821
|
|
|
|
2 -0.638 -2.794 1.132 0.122 0.343 0.386 0.323 0.118 0.339
|
|
-0.582 -4.693 1.516 -0.651 0.193 -0.897 0.256 -0.645 0.193
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.298 0.535 0.413 0.395 0.143 -0.191 -0.334 0.395 0.143
|
|
-1.269 -0.334 0.191 0.143 -0.394 0.413 -0.535 0.143 -0.396
|
|
|
|
2 -0.334 -1.629 -0.239 0.282 0.099 0.505 0.078 0.278 0.095
|
|
-0.535 -4.474 0.659 -0.428 0.153 -0.150 0.073 -0.421 0.153
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.932 0.474 0.268 0.211 0.093 -0.304 -0.220 0.211 0.093
|
|
-0.672 -0.220 0.304 0.093 -0.210 0.268 -0.474 0.093 -0.212
|
|
|
|
2 -0.220 -0.932 0.024 0.244 0.008 0.421 0.054 0.239 0.000
|
|
-0.474 -4.312 0.172 -0.266 0.119 0.044 0.092 -0.257 0.118
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.718 0.449 0.050 0.125 0.072 -0.299 -0.050 0.126 0.072
|
|
-0.388 -0.050 0.299 0.072 -0.124 0.050 -0.449 0.072 -0.127
|
|
|
|
2 -0.050 0.373 0.017 0.290 -0.046 0.189 -0.061 0.281 -0.061
|
|
-0.449 -4.515 0.110 -0.096 0.078 0.130 0.078 -0.085 0.071
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.540 0.351 -0.033 0.095 0.048 -0.197 0.028 0.097 0.052
|
|
-0.225 0.028 0.197 0.048 -0.094 -0.033 -0.351 0.052 -0.097
|
|
|
|
2 0.028 1.644 0.032 0.259 -0.044 0.033 0.082 0.243 -0.026
|
|
-0.351 -4.283 0.088 -0.011 0.027 0.149 -0.010 -0.002 -0.019
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.413 0.246 -0.058 0.070 0.032 -0.124 0.103 0.067 0.038
|
|
-0.132 0.103 0.124 0.035 -0.069 -0.058 -0.246 0.035 -0.068
|
|
|
|
2 0.103 3.019 0.001 0.116 -0.042 -0.040 0.030 0.061 -0.021
|
|
-0.246 -2.423 0.084 0.124 0.015 0.051 -0.004 0.115 0.060
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.314 0.153 -0.050 0.055 0.029 -0.076 0.094 0.054 0.030
|
|
-0.083 0.094 0.076 0.030 -0.055 -0.050 -0.153 0.029 -0.053
|
|
|
|
2 0.093 2.348 0.014 0.016 0.004 -0.007 0.009 0.015 -0.011
|
|
-0.153 -0.730 0.053 0.031 0.000 0.000 0.032 0.002 0.003
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.245 0.109 -0.039 0.043 0.024 -0.053 0.072 0.043 0.024
|
|
-0.061 0.072 0.053 0.024 -0.044 -0.039 -0.109 0.024 -0.042
|
|
|
|
2 0.072 1.586 0.014 0.024 0.003 0.003 0.005 0.027 -0.000
|
|
-0.109 -0.328 0.045 0.002 0.007 -0.003 0.020 -0.010 0.005
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.198 0.084 -0.031 0.035 0.020 -0.040 0.057 0.035 0.020
|
|
-0.048 0.057 0.040 0.020 -0.036 -0.031 -0.084 0.020 -0.035
|
|
|
|
2 0.057 1.173 0.012 0.025 0.003 0.006 0.004 0.027 0.002
|
|
-0.084 -0.202 0.038 -0.002 0.007 -0.004 0.016 -0.009 0.006
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.164 0.067 -0.025 0.029 0.017 -0.031 0.047 0.029 0.017
|
|
-0.039 0.047 0.031 0.017 -0.030 -0.025 -0.067 0.017 -0.029
|
|
|
|
2 0.047 0.917 0.011 0.023 0.002 0.007 0.003 0.025 0.002
|
|
-0.067 -0.142 0.033 -0.003 0.007 -0.004 0.013 -0.008 0.006
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.138 0.056 -0.021 0.025 0.014 -0.025 0.039 0.025 0.014
|
|
-0.032 0.039 0.025 0.014 -0.025 -0.021 -0.056 0.014 -0.025
|
|
|
|
2 0.039 0.743 0.009 0.020 0.002 0.007 0.002 0.022 0.002
|
|
-0.056 -0.107 0.028 -0.003 0.006 -0.004 0.011 -0.007 0.005
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.118 0.047 -0.017 0.021 0.012 -0.021 0.033 0.021 0.012
|
|
-0.027 0.033 0.021 0.012 -0.022 -0.017 -0.047 0.012 -0.021
|
|
|
|
2 0.033 0.617 0.008 0.018 0.002 0.007 0.002 0.019 0.002
|
|
-0.047 -0.084 0.025 -0.003 0.005 -0.003 0.009 -0.006 0.005
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 83.58 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 4 q = ( 0.000000, 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 -6.138 -1.178 -1.012 -1.179 -1.013 -1.178 -1.013 -0.900 0.876
|
|
0.000 -1.179 1.012 -1.179 1.012 -1.179 1.012 -0.901 -0.876
|
|
|
|
2 -1.178 -8.647 -0.005 -1.319 -0.010 -1.321 -0.002 -0.714 0.000
|
|
1.179 0.000 -1.441 -0.004 -0.296 0.000 -0.297 0.006 -0.597
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -6.333 -0.375 -1.399 -0.376 -1.400 -0.376 -1.399 -0.525 1.331
|
|
-3.156 -2.009 0.573 -2.009 0.573 -2.008 0.573 -1.329 -0.130
|
|
|
|
2 -2.007 -8.403 0.841 -1.485 0.182 -1.487 0.190 -0.688 0.552
|
|
0.376 -3.567 -1.271 -0.741 -0.247 -0.737 -0.248 -0.401 -0.529
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.919 1.648 -1.781 1.647 -1.782 1.647 -1.782 0.229 0.403
|
|
-7.280 -1.371 -0.551 -1.371 -0.551 -1.371 -0.550 -1.337 0.583
|
|
|
|
2 -1.370 -5.537 1.517 -0.579 0.181 -0.581 0.189 -0.352 0.463
|
|
-1.647 -6.758 -0.476 -1.665 -0.123 -1.660 -0.123 -0.604 0.290
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.593 1.180 -0.634 1.179 -0.635 1.179 -0.635 0.397 0.166
|
|
-4.120 0.278 -0.991 0.278 -0.991 0.278 -0.991 -0.965 0.200
|
|
|
|
2 0.279 -2.225 1.245 0.739 0.340 0.736 0.349 0.043 0.141
|
|
-1.178 -6.847 0.628 -1.604 -0.007 -1.599 -0.008 -0.653 0.342
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.614 0.382 -0.232 0.381 -0.233 0.381 -0.233 0.679 0.492
|
|
-2.105 0.470 -0.598 0.470 -0.598 0.470 -0.597 -0.581 0.269
|
|
|
|
2 0.471 -0.703 0.038 0.995 0.083 0.991 0.094 0.346 -0.082
|
|
-0.380 -5.570 0.620 -0.192 0.156 -0.186 0.157 -0.369 0.230
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.345 0.097 -0.104 0.095 -0.105 0.096 -0.105 0.604 0.236
|
|
-1.182 0.294 -0.527 0.294 -0.527 0.294 -0.527 -0.380 0.426
|
|
|
|
2 0.296 0.648 -0.019 0.506 0.012 0.501 0.026 0.270 -0.112
|
|
-0.094 -5.340 0.072 0.149 0.054 0.157 0.056 -0.106 0.068
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.129 -0.043 -0.002 -0.045 -0.004 -0.045 -0.004 0.570 0.013
|
|
-0.666 0.138 -0.445 0.137 -0.445 0.138 -0.445 -0.113 0.387
|
|
|
|
2 0.140 1.858 0.146 0.224 -0.080 0.212 -0.059 0.168 -0.071
|
|
0.048 -4.454 0.067 0.217 0.144 0.228 0.151 0.032 -0.026
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.853 -0.019 0.108 -0.023 0.104 -0.022 0.104 0.498 -0.069
|
|
-0.346 0.042 -0.299 0.039 -0.301 0.040 -0.302 0.031 0.239
|
|
|
|
2 0.038 2.820 0.134 0.088 -0.099 0.050 -0.087 0.219 -0.037
|
|
0.026 -2.938 0.178 0.210 -0.003 0.197 0.038 0.064 -0.034
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.642 0.003 0.096 0.008 0.094 0.006 0.095 0.339 -0.070
|
|
-0.195 0.010 -0.203 0.007 -0.210 0.007 -0.207 0.140 0.162
|
|
|
|
2 0.003 2.711 0.010 -0.024 0.012 -0.020 0.009 0.016 -0.003
|
|
-0.005 -1.120 0.081 0.060 -0.046 0.049 -0.032 0.072 -0.018
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.485 0.018 0.086 0.018 0.089 0.018 0.088 0.199 -0.064
|
|
-0.118 0.006 -0.142 0.005 -0.144 0.005 -0.143 0.129 0.109
|
|
|
|
2 0.003 1.841 0.025 -0.002 0.026 -0.002 0.014 -0.009 0.001
|
|
-0.019 -0.446 0.069 0.011 -0.005 0.005 0.007 0.012 -0.009
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.375 0.019 0.068 0.019 0.070 0.019 0.069 0.143 -0.050
|
|
-0.084 0.007 -0.104 0.006 -0.104 0.006 -0.104 0.097 0.078
|
|
|
|
2 0.005 1.328 0.020 0.009 0.015 0.009 0.006 0.008 0.001
|
|
-0.020 -0.257 0.057 -0.001 0.003 -0.005 0.007 -0.007 -0.006
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.301 0.017 0.054 0.018 0.056 0.018 0.055 0.109 -0.040
|
|
-0.065 0.006 -0.081 0.006 -0.081 0.006 -0.081 0.077 0.060
|
|
|
|
2 0.005 1.021 0.016 0.012 0.010 0.013 0.004 0.012 0.001
|
|
-0.018 -0.176 0.047 -0.003 0.004 -0.006 0.007 -0.008 -0.004
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.248 0.016 0.045 0.016 0.046 0.016 0.045 0.087 -0.033
|
|
-0.052 0.006 -0.066 0.005 -0.066 0.005 -0.066 0.063 0.048
|
|
|
|
2 0.005 0.817 0.013 0.013 0.008 0.013 0.003 0.013 0.001
|
|
-0.016 -0.132 0.040 -0.004 0.004 -0.006 0.006 -0.007 -0.002
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.209 0.014 0.038 0.014 0.038 0.014 0.038 0.072 -0.027
|
|
-0.043 0.005 -0.054 0.005 -0.055 0.005 -0.055 0.052 0.040
|
|
|
|
2 0.005 0.672 0.011 0.012 0.006 0.013 0.003 0.012 0.001
|
|
-0.014 -0.103 0.034 -0.004 0.004 -0.006 0.005 -0.006 -0.002
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.178 0.012 0.032 0.013 0.033 0.013 0.032 0.060 -0.023
|
|
-0.036 0.005 -0.046 0.005 -0.046 0.004 -0.046 0.044 0.034
|
|
|
|
2 0.004 0.564 0.009 0.012 0.005 0.012 0.002 0.011 0.001
|
|
-0.013 -0.084 0.029 -0.004 0.004 -0.005 0.004 -0.006 -0.001
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 83.00 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 5 q = ( 0.500000,-0.250000, 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 -8.162 -1.090 -0.896 -1.432 -1.334 -1.332 -1.431 -0.896 -1.089
|
|
0.000 -1.087 0.896 -1.431 1.334 -1.334 1.432 -0.896 1.087
|
|
|
|
2 -1.090 -5.307 0.001 -0.499 -0.000 -0.456 0.003 -0.654 -0.001
|
|
1.087 0.000 -1.322 -0.004 -0.211 -0.002 -0.192 0.001 -0.300
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.820 -0.552 -1.602 -0.517 -2.004 -0.619 -2.110 -0.136 -1.565
|
|
-4.324 -1.564 0.136 -2.111 0.621 -2.004 0.517 -1.602 0.550
|
|
|
|
2 -1.566 -5.172 0.915 -0.417 0.074 -0.548 0.082 -0.612 0.194
|
|
0.550 -2.043 -1.144 -0.266 -0.213 -0.133 -0.260 -0.397 -0.290
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.467 0.216 -0.891 0.631 -2.167 0.901 -1.826 1.549 -1.493
|
|
-7.608 -1.492 -1.549 -1.827 -0.899 -2.167 -0.631 -0.891 -0.219
|
|
|
|
2 -1.494 -3.681 1.445 -0.232 0.298 -0.475 0.341 -0.328 0.346
|
|
-0.219 -3.487 -0.035 -0.400 -0.151 -0.513 -0.104 -0.639 -0.119
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.582 0.456 0.677 1.071 -0.602 1.732 -0.802 1.241 -0.973
|
|
-5.656 -0.972 -1.242 -0.803 -1.730 -0.602 -1.071 0.677 -0.459
|
|
|
|
2 -0.974 -2.310 0.546 0.038 0.293 0.013 0.256 0.387 0.230
|
|
-0.459 -3.483 0.780 -0.323 0.210 -0.685 0.132 -0.676 0.285
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.334 0.594 0.826 0.755 0.185 0.862 -0.468 0.023 -0.802
|
|
-3.926 -0.801 -0.023 -0.469 -0.859 0.185 -0.755 0.826 -0.598
|
|
|
|
2 -0.803 -1.661 -0.117 0.029 0.034 0.192 0.047 0.368 0.038
|
|
-0.598 -3.424 0.376 -0.153 0.264 -0.326 0.161 -0.073 0.028
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.809 0.760 0.470 0.759 0.293 0.494 -0.215 -0.268 -0.542
|
|
-2.643 -0.539 0.268 -0.216 -0.490 0.293 -0.759 0.469 -0.766
|
|
|
|
2 -0.543 -1.089 0.032 0.037 -0.136 0.135 -0.073 0.267 -0.023
|
|
-0.766 -3.577 0.023 -0.295 0.048 -0.210 0.058 0.038 0.094
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.946 0.754 0.061 0.618 0.225 0.262 0.037 -0.283 -0.163
|
|
-1.424 -0.163 0.282 0.035 -0.253 0.227 -0.619 0.060 -0.766
|
|
|
|
2 -0.165 0.003 0.059 0.113 -0.064 0.255 0.020 0.145 -0.071
|
|
-0.767 -3.888 0.066 -0.217 -0.032 -0.178 0.013 0.065 -0.027
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.515 0.629 0.000 0.440 0.128 0.099 0.094 -0.184 0.035
|
|
-0.757 0.021 0.186 0.090 -0.101 0.142 -0.435 -0.000 -0.633
|
|
|
|
2 0.034 1.203 0.070 0.195 0.034 0.228 -0.021 0.008 0.023
|
|
-0.636 -3.644 0.085 -0.145 -0.024 -0.009 -0.002 0.121 -0.023
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.152 0.421 -0.048 0.292 0.059 0.099 0.154 -0.098 0.183
|
|
-0.360 0.172 0.097 0.156 -0.107 0.062 -0.287 -0.047 -0.417
|
|
|
|
2 0.184 2.383 0.015 0.196 -0.015 0.108 0.035 -0.015 0.020
|
|
-0.418 -2.292 0.077 0.067 0.001 0.125 0.036 0.013 0.026
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.841 0.253 -0.039 0.191 0.052 0.086 0.116 -0.052 0.161
|
|
-0.195 0.160 0.052 0.118 -0.090 0.053 -0.190 -0.040 -0.248
|
|
|
|
2 0.161 2.123 0.004 0.014 0.007 0.018 -0.007 0.001 -0.017
|
|
-0.249 -0.823 0.045 0.083 -0.001 0.027 0.016 -0.003 0.039
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.641 0.177 -0.029 0.142 0.044 0.070 0.092 -0.032 0.120
|
|
-0.133 0.119 0.032 0.093 -0.072 0.044 -0.141 -0.030 -0.175
|
|
|
|
2 0.121 1.431 0.009 0.012 0.002 0.023 -0.003 0.006 -0.006
|
|
-0.176 -0.314 0.034 0.011 0.004 0.002 0.010 -0.004 0.005
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.509 0.135 -0.023 0.111 0.036 0.058 0.074 -0.022 0.095
|
|
-0.100 0.094 0.022 0.075 -0.059 0.036 -0.111 -0.023 -0.134
|
|
|
|
2 0.095 1.041 0.008 0.017 0.001 0.023 -0.002 0.007 -0.001
|
|
-0.135 -0.182 0.028 0.002 0.003 -0.002 0.008 -0.004 0.004
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.416 0.108 -0.018 0.090 0.031 0.049 0.061 -0.016 0.077
|
|
-0.079 0.077 0.016 0.061 -0.050 0.031 -0.090 -0.018 -0.107
|
|
|
|
2 0.078 0.806 0.007 0.017 0.001 0.021 -0.001 0.007 -0.000
|
|
-0.107 -0.125 0.024 -0.000 0.002 -0.002 0.006 -0.003 0.004
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.348 0.089 -0.014 0.074 0.026 0.041 0.051 -0.012 0.064
|
|
-0.064 0.064 0.012 0.051 -0.042 0.026 -0.074 -0.015 -0.088
|
|
|
|
2 0.065 0.649 0.006 0.015 0.001 0.019 -0.001 0.006 0.000
|
|
-0.088 -0.092 0.020 -0.001 0.002 -0.002 0.005 -0.003 0.003
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.295 0.074 -0.012 0.063 0.023 0.036 0.043 -0.010 0.054
|
|
-0.054 0.054 0.010 0.044 -0.036 0.023 -0.063 -0.012 -0.074
|
|
|
|
2 0.055 0.537 0.005 0.014 0.001 0.016 -0.000 0.006 0.000
|
|
-0.074 -0.072 0.018 -0.001 0.002 -0.002 0.004 -0.003 0.003
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 82.94 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
q-point number 6 q = ( 0.000000,-0.250000,-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 -3.997 -0.891 -0.224 -0.224 -0.891 -0.891 -0.224 -0.224 -0.891
|
|
0.000 -0.891 0.224 -0.225 0.891 -0.891 0.224 -0.224 0.891
|
|
|
|
2 -0.891 -7.621 -0.001 -1.280 -0.004 -1.323 0.000 -1.285 -0.002
|
|
0.891 0.000 -2.008 0.002 -0.589 -0.002 -0.685 0.002 -0.585
|
|
|
|
chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.460 -0.057 -0.505 0.031 -1.458 -0.057 -0.505 0.031 -1.458
|
|
-3.444 -1.458 -0.031 -0.505 0.057 -1.458 -0.031 -0.505 0.057
|
|
|
|
2 -1.458 -7.428 1.160 -1.210 0.311 -0.981 0.448 -1.215 0.312
|
|
0.057 -3.047 -1.903 -0.797 -0.479 -0.942 -0.462 -0.797 -0.475
|
|
|
|
chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 1.007 0.622 0.134 0.600 -0.559 0.622 0.134 0.600 -0.559
|
|
-2.790 -0.558 -0.600 0.134 -0.622 -0.559 -0.600 0.134 -0.622
|
|
|
|
2 -0.559 -5.382 2.477 -0.256 0.548 -0.159 0.468 -0.261 0.549
|
|
-0.622 -5.174 -0.891 -1.233 -0.110 -0.839 -0.213 -1.233 -0.106
|
|
|
|
chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.781 0.426 0.327 0.164 -0.278 0.426 0.327 0.164 -0.278
|
|
-1.153 -0.277 -0.164 0.327 -0.426 -0.278 -0.164 0.327 -0.426
|
|
|
|
2 -0.278 -2.827 1.613 0.313 0.377 0.133 0.515 0.307 0.379
|
|
-0.427 -5.715 1.594 -0.973 0.158 -0.696 0.120 -0.973 0.162
|
|
|
|
chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.690 0.326 0.215 -0.049 -0.088 0.326 0.215 -0.049 -0.088
|
|
-0.559 -0.088 0.049 0.215 -0.326 -0.088 0.049 0.215 -0.327
|
|
|
|
2 -0.088 -1.334 -0.270 0.606 0.043 0.189 0.158 0.599 0.045
|
|
-0.327 -5.145 0.832 -0.404 0.123 -0.351 0.311 -0.404 0.128
|
|
|
|
chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.463 0.245 0.144 -0.121 -0.080 0.245 0.144 -0.122 -0.080
|
|
-0.284 -0.079 0.122 0.144 -0.245 -0.080 0.122 0.144 -0.246
|
|
|
|
2 -0.080 -0.587 0.040 0.453 0.128 0.316 -0.065 0.444 0.129
|
|
-0.246 -4.880 0.152 -0.040 0.196 -0.331 0.314 -0.040 0.203
|
|
|
|
chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.339 0.232 0.071 -0.142 -0.019 0.232 0.071 -0.143 -0.018
|
|
-0.182 -0.018 0.143 0.070 -0.232 -0.018 0.143 0.070 -0.232
|
|
|
|
2 -0.018 0.793 0.006 0.275 -0.107 0.290 -0.163 0.261 -0.108
|
|
-0.233 -4.882 0.140 0.150 0.049 -0.081 0.122 0.146 0.059
|
|
|
|
chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.261 0.192 -0.005 -0.119 0.017 0.193 -0.005 -0.118 0.018
|
|
-0.112 0.018 0.119 -0.004 -0.194 0.017 0.119 -0.005 -0.194
|
|
|
|
2 0.019 2.256 0.054 0.090 -0.028 0.267 -0.056 0.082 -0.043
|
|
-0.195 -4.371 0.154 0.220 0.051 -0.048 0.026 0.192 0.059
|
|
|
|
chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.200 0.128 -0.031 -0.066 0.055 0.129 -0.031 -0.066 0.058
|
|
-0.068 0.055 0.067 -0.032 -0.129 0.056 0.067 -0.030 -0.129
|
|
|
|
2 0.057 3.255 0.006 -0.028 -0.027 0.092 -0.019 -0.026 -0.013
|
|
-0.128 -2.005 0.090 0.039 -0.028 0.147 -0.033 0.026 -0.004
|
|
|
|
chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.153 0.083 -0.026 -0.038 0.049 0.083 -0.026 -0.039 0.048
|
|
-0.046 0.048 0.038 -0.026 -0.083 0.048 0.038 -0.026 -0.082
|
|
|
|
2 0.049 2.285 0.020 0.002 0.015 0.014 -0.000 0.012 0.000
|
|
-0.082 -0.627 0.067 -0.001 0.005 0.023 -0.006 -0.007 0.002
|
|
|
|
chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.120 0.060 -0.020 -0.025 0.038 0.061 -0.020 -0.026 0.038
|
|
-0.034 0.037 0.026 -0.020 -0.061 0.038 0.026 -0.020 -0.060
|
|
|
|
2 0.038 1.581 0.018 0.012 0.010 0.025 0.002 0.018 0.004
|
|
-0.060 -0.315 0.057 -0.007 0.010 -0.001 0.000 -0.009 0.006
|
|
|
|
chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.098 0.047 -0.016 -0.019 0.030 0.047 -0.016 -0.019 0.030
|
|
-0.027 0.030 0.019 -0.015 -0.047 0.030 0.019 -0.016 -0.047
|
|
|
|
2 0.030 1.187 0.015 0.014 0.008 0.026 0.002 0.018 0.004
|
|
-0.047 -0.203 0.049 -0.007 0.010 -0.005 0.002 -0.008 0.007
|
|
|
|
chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.081 0.038 -0.013 -0.014 0.025 0.038 -0.013 -0.014 0.025
|
|
-0.022 0.025 0.014 -0.012 -0.038 0.025 0.014 -0.012 -0.038
|
|
|
|
2 0.025 0.935 0.013 0.014 0.006 0.024 0.002 0.017 0.004
|
|
-0.038 -0.145 0.041 -0.007 0.009 -0.005 0.003 -0.008 0.007
|
|
|
|
chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.068 0.032 -0.010 -0.012 0.021 0.032 -0.010 -0.012 0.021
|
|
-0.019 0.021 0.012 -0.010 -0.032 0.021 0.012 -0.010 -0.031
|
|
|
|
2 0.021 0.762 0.011 0.013 0.005 0.021 0.002 0.016 0.003
|
|
-0.031 -0.111 0.036 -0.006 0.008 -0.005 0.003 -0.007 0.007
|
|
|
|
chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 0.059 0.027 -0.009 -0.010 0.018 0.027 -0.009 -0.010 0.018
|
|
-0.016 0.017 0.010 -0.009 -0.027 0.018 0.010 -0.009 -0.027
|
|
|
|
2 0.018 0.635 0.009 0.012 0.004 0.019 0.002 0.014 0.003
|
|
-0.027 -0.089 0.031 -0.005 0.007 -0.004 0.003 -0.006 0.006
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 86.63 [%]
|
|
|
|
==== Random stopping power along Cartesian direction ===
|
|
==== 4.0000 0.0000 0.0000 ====
|
|
# |v| (a.u.) , RSP (a.u.)
|
|
0.10000000 0.01817889
|
|
0.20000000 0.03646537
|
|
0.30000000 0.05474757
|
|
0.40000000 0.07249977
|
|
0.50000000 0.08967239
|
|
0.60000000 0.10669971
|
|
0.70000000 0.12371377
|
|
0.80000000 0.14059440
|
|
0.90000000 0.15703219
|
|
1.00000000 0.17276792
|
|
1.10000000 0.18743211
|
|
1.20000000 0.19998840
|
|
1.30000000 0.20976541
|
|
1.40000000 0.21687993
|
|
1.50000000 0.22116880
|
|
1.60000000 0.22323689
|
|
1.70000000 0.22428088
|
|
1.80000000 0.22471575
|
|
1.90000000 0.22417611
|
|
2.00000000 0.22204848
|
|
2.10000000 0.21873007
|
|
2.20000000 0.21550722
|
|
2.30000000 0.21350450
|
|
2.40000000 0.21231520
|
|
2.50000000 0.21109142
|
|
2.60000000 0.20915428
|
|
2.70000000 0.20618166
|
|
2.80000000 0.20190115
|
|
2.90000000 0.19620645
|
|
3.00000000 0.18923661
|
|
3.10000000 0.18133251
|
|
3.20000000 0.17285680
|
|
3.30000000 0.16416406
|
|
3.40000000 0.15555738
|
|
3.50000000 0.14711432
|
|
3.60000000 0.13885059
|
|
3.70000000 0.13078156
|
|
3.80000000 0.12293495
|
|
3.90000000 0.11542384
|
|
4.00000000 0.10839636
|
|
=========================================================
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 6.7450000000E+00 6.7450000000E+00 6.7450000000E+00 Bohr
|
|
amu 1.20110000E+01
|
|
ecut 1.00000000E+01 Hartree
|
|
ecuteps1 0.00000000E+00 Hartree
|
|
ecuteps2 2.00000000E+00 Hartree
|
|
ecuteps3 2.00000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 1.00000000E+01 Hartree
|
|
ecutwfn3 1.00000000E+01 Hartree
|
|
enunit 1
|
|
etotal1 -1.1843200481E+01
|
|
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 1.50000000E+01 Hartree
|
|
freqremax3 1.50000000E+01 Hartree
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -2
|
|
gwcalctyp1 0
|
|
gwcalctyp2 12
|
|
gwcalctyp3 12
|
|
gwgamma1 0
|
|
gwgamma2 0
|
|
gwgamma3 2
|
|
inclvkb1 2
|
|
inclvkb2 0
|
|
inclvkb3 0
|
|
istwfk 0 0 1 0 1 1
|
|
jdtset 1 2 3
|
|
kpt -2.50000000E-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
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 1.34900000E+01
|
|
P mkmem 6
|
|
natom 2
|
|
nband 25
|
|
ndtset 3
|
|
nfreqim1 -1
|
|
nfreqim2 0
|
|
nfreqim3 0
|
|
nfreqre1 -1
|
|
nfreqre2 40
|
|
nfreqre3 40
|
|
ngfft 15 15 15
|
|
nkpt 6
|
|
npweps1 0
|
|
npweps2 15
|
|
npweps3 15
|
|
npwwfn1 0
|
|
npwwfn2 113
|
|
npwwfn3 113
|
|
npvel1 0
|
|
npvel2 40
|
|
npvel3 40
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 3
|
|
prtden 0
|
|
pvelmax1 1.00000000E+00 1.00000000E+00 1.00000000E+00
|
|
pvelmax2 4.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
pvelmax3 4.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
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 4.1722165355E-03 4.1722165355E-03 4.1722165355E-03
|
|
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
|
|
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
|
|
toldfe 1.00000000E-07 Hartree
|
|
typat 1 1
|
|
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.9232506798E-01 8.9232506798E-01 8.9232506798E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.6862500000E+00 1.6862500000E+00 1.6862500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
zcut1 3.67493260E-03 Hartree
|
|
zcut2 1.83746627E-01 Hartree
|
|
zcut3 1.83746627E-01 Hartree
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Effect of self-consistency on quasiparticles in solids
|
|
- F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).
|
|
- Comment: in case gwcalctyp >= 10.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.6 wall= 1.6
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 14 WARNINGs and 6 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.6 wall= 1.6
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