mirror of https://github.com/abinit/abinit.git
3005 lines
161 KiB
Plaintext
3005 lines
161 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 19h15 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t33-t34-t35/t33.abi
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- output file -> t33.abo
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- root for input files -> t33i
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- root for output files -> t33o
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DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 15 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 8 mffmem = 1 mkmem = 6
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mpw = 40 nfft = 1000 nkpt = 6
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================================================================================
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P This job should need less than 0.817 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 8 mffmem = 1 mkmem = 6
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mpw = 40 nfft = 1000 nkpt = 6
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================================================================================
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P This job should need less than 0.840 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
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lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
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occopt = 1 xclevel = 2
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- mband = 8 mffmem = 1 mkmem = 6
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mpw = 40 nfft = 1000 nkpt = 6
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================================================================================
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P This job should need less than 0.840 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
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amu 4.00260200E+00
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bdgw3 1 8 1 8 1 8 1 8
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1 8 1 8
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diemac 1.20000000E+01
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ecut 8.00000000E+00 Hartree
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ecuteps1 0.00000000E+00 Hartree
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ecuteps2 5.00000000E+00 Hartree
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ecuteps3 0.00000000E+00 Hartree
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ecutsigx1 0.00000000E+00 Hartree
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ecutsigx2 0.00000000E+00 Hartree
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ecutsigx3 8.00000000E+00 Hartree
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ecutwfn1 0.00000000E+00 Hartree
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ecutwfn2 8.00000000E+00 Hartree
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ecutwfn3 8.00000000E+00 Hartree
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- fftalg 512
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getscr1 0
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getscr2 0
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getscr3 -1
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getwfk1 0
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getwfk2 -1
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getwfk3 -2
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gwcalctyp 21
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gw1rdm 2
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gwrpacorr1 0
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gwrpacorr2 1
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gwrpacorr3 0
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gwgmcorr1 0
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gwgmcorr2 1
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gwgmcorr3 0
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inclvkb1 2
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inclvkb2 0
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inclvkb3 2
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iscf1 15
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iscf2 7
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iscf3 7
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istwfk 0 0 1 0 1 1
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ixc 11
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ixc_sigma 11
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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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kptgw3 -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 1.00000000E+01
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P mkmem 6
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natom 1
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nband 8
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ndtset 3
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nfreqim1 -1
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nfreqim2 120
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nfreqim3 -1
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ngfft 10 10 10
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nkpt 6
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nkptgw1 0
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nkptgw2 0
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nkptgw3 6
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nomegasi1 12
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nomegasi2 12
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nomegasi3 40
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npweps1 0
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npweps2 15
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npweps3 0
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npwsigx1 0
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npwsigx2 0
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npwsigx3 27
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npwwfn1 0
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npwwfn2 27
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npwwfn3 27
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nstep 20
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nsym 48
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ntypat 1
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occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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optdriver1 0
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optdriver2 3
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optdriver3 4
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prtchkprdm1 0
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prtchkprdm2 0
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prtchkprdm3 1
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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 225
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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symsigma 0
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toldfe 1.00000000E-06 Hartree
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typat 1
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wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
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xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
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xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
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znucl 2.00000
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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: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
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cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
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electrons: {nelect: 2.00000000E+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: 15, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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GGA: Perdew-Burke-Ernzerhof functional - ixc=11
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Citation for XC functional:
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J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (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 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000
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R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000
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R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000
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Unit cell volume ucvol= 3.1250000E+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= 10 10 10
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ecut(hartree)= 8.000 => boxcut(ratio)= 2.24355
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 10.066996 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/He-GGA.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/He-GGA.psp8
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- He ONCVPSP-3.2.3.1 r_core= 1.26476 1.13601
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- 2.00000 2.00000 170510 znucl, zion, pspdat
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8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 1
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extension_switch 1
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pspatm : epsatm= 1.47060613
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--- l ekb(1:nproj) -->
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0 -3.515591 -0.802262
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1 -0.679937
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pspatm: atomic psp has been read and splines computed
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2.94121225E+00 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 32.656 32.453
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 15, nstep: 20, nline: 4, wfoptalg: 0, }
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tolerances: {toldfe: 1.00E-06, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -2.6130926222171 -2.613E+00 2.409E-02 2.080E+00
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ETOT 2 -2.6129815594041 1.111E-04 1.734E-05 4.885E-03
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ETOT 3 -2.6119267655965 1.055E-03 1.238E-03 1.373E+00
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ETOT 4 -2.6122636496341 -3.369E-04 5.056E-04 1.726E-01
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ETOT 5 -2.6129597821642 -6.961E-04 1.480E-04 2.757E-03
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ETOT 6 -2.7264403949923 -1.135E-01 8.228E-03 3.603E+01
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ETOT 7 -2.6130340193973 1.134E-01 7.596E-03 1.475E-02
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ETOT 8 -2.6221820253464 -9.148E-03 2.088E-03 5.135E+00
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ETOT 9 -2.6130409502038 9.141E-03 2.858E-03 1.464E-02
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ETOT 10 -2.6129324431811 1.085E-04 1.387E-05 3.118E-04
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ETOT 11 -2.6129348379126 -2.395E-06 6.296E-07 7.081E-05
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ETOT 12 -2.6129351136629 -2.758E-07 5.287E-08 3.216E-08
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ETOT 13 -2.6129351140069 -3.441E-10 1.982E-10 4.733E-09
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At SCF step 13, etot is converged :
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for the second time, diff in etot= 3.441E-10 < toldfe= 1.000E-06
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 6.32299204E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 6.32299204E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 6.32299204E-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, 2.5000000, 2.5000000, ]
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- [ 2.5000000, 0.0000000, 2.5000000, ]
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- [ 2.5000000, 2.5000000, 0.0000000, ]
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lattice_lengths: [ 3.53553, 3.53553, 3.53553, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 3.1250000E+01
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convergence: {deltae: -3.441E-10, res2: 4.733E-09, residm: 1.982E-10, diffor: null, }
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etotal : -2.61293511E+00
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entropy : 0.00000000E+00
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fermie : -2.81391696E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 6.32299204E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 6.32299204E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 6.32299204E-03, ]
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pressure_GPa: -1.8603E+02
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xred :
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- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, He]
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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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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 2.04505076
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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= 40.650E-12; max= 19.819E-11
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reduced coordinates (array xred) for 1 atoms
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0.500000000000 0.500000000000 0.500000000000
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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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cartesian coordinates (angstrom) at end:
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1 1.32294302147500 1.32294302147500 1.32294302147500
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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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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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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= 5.000000000000 5.000000000000 5.000000000000 bohr
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= 2.645886042950 2.645886042950 2.645886042950 angstroms
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prteigrs : about to open file t33o_DS1_EIG
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Fermi (or HOMO) energy (hartree) = -0.28139 Average Vxc (hartree)= -0.36156
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Eigenvalues (hartree) for nkpt= 6 k points:
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kpt# 1, nband= 8, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
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-0.49590 0.73570 1.39290 1.39290 1.53798 1.54672 2.41385 2.84960
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prteigrs : prtvol=0 or 1, do not print more k-points.
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 2.09884905969116E+00
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hartree : 3.53056841369441E-01
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xc : -9.60075626243436E-01
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Ewald energy : -1.83394482964553E+00
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psp_core : 9.41187920543577E-02
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local_psp : -1.38042705690921E+00
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non_local_psp : -9.84490219918066E-01
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total_energy : -2.61291303960128E+00
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...
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--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -7.95592502835264E-01
|
|
Ewald energy : -1.83394482964553E+00
|
|
psp_core : 9.41187920543577E-02
|
|
xc_dc : -7.75165735804828E-02
|
|
total_energy_dc : -2.61293511400692E+00
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 6.32299204E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 6.32299204E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 6.32299204E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.8603E+02 GPa]
|
|
- sigma(1 1)= 1.86028817E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.86028817E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.86028817E+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: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 21, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000
|
|
R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000
|
|
R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000
|
|
Unit cell volume ucvol= 3.1250000E+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 = 8x 8x 8
|
|
total number of points = 512
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 1
|
|
- Remaining bands to be divided among processors nbcw = 7
|
|
- Number of bands treated by each node ~7
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t33i_DS2_QPS
|
|
file not found, 1st iteration initialized with KS eigenelements
|
|
|
|
Number of electrons calculated from density = 2.0000; Expected = 2.0000
|
|
average of density, n = 0.064000
|
|
r_s = 1.5509
|
|
omega_plasma = 24.4031 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 2.732695E+05
|
|
3 0.000000E+00 5.184953E+04
|
|
4 0.000000E+00 2.108664E+04
|
|
5 0.000000E+00 1.134888E+04
|
|
6 0.000000E+00 7.071343E+03
|
|
7 0.000000E+00 4.821584E+03
|
|
8 0.000000E+00 3.494555E+03
|
|
9 0.000000E+00 2.646902E+03
|
|
10 0.000000E+00 2.072757E+03
|
|
11 0.000000E+00 1.665968E+03
|
|
12 0.000000E+00 1.367296E+03
|
|
13 0.000000E+00 1.141566E+03
|
|
14 0.000000E+00 9.668260E+02
|
|
15 0.000000E+00 8.288017E+02
|
|
16 0.000000E+00 7.178843E+02
|
|
17 0.000000E+00 6.274150E+02
|
|
18 0.000000E+00 5.526604E+02
|
|
19 0.000000E+00 4.901819E+02
|
|
20 0.000000E+00 4.374321E+02
|
|
21 0.000000E+00 3.924919E+02
|
|
22 0.000000E+00 3.538930E+02
|
|
23 0.000000E+00 3.204967E+02
|
|
24 0.000000E+00 2.914089E+02
|
|
25 0.000000E+00 2.659196E+02
|
|
26 0.000000E+00 2.434593E+02
|
|
27 0.000000E+00 2.235668E+02
|
|
28 0.000000E+00 2.058657E+02
|
|
29 0.000000E+00 1.900459E+02
|
|
30 0.000000E+00 1.758504E+02
|
|
31 0.000000E+00 1.630647E+02
|
|
32 0.000000E+00 1.515084E+02
|
|
33 0.000000E+00 1.410292E+02
|
|
34 0.000000E+00 1.314978E+02
|
|
35 0.000000E+00 1.228035E+02
|
|
36 0.000000E+00 1.148516E+02
|
|
37 0.000000E+00 1.075601E+02
|
|
38 0.000000E+00 1.008583E+02
|
|
39 0.000000E+00 9.468473E+01
|
|
40 0.000000E+00 8.898552E+01
|
|
41 0.000000E+00 8.371369E+01
|
|
42 0.000000E+00 7.882788E+01
|
|
43 0.000000E+00 7.429164E+01
|
|
44 0.000000E+00 7.007273E+01
|
|
45 0.000000E+00 6.614257E+01
|
|
46 0.000000E+00 6.247571E+01
|
|
47 0.000000E+00 5.904947E+01
|
|
48 0.000000E+00 5.584357E+01
|
|
49 0.000000E+00 5.283983E+01
|
|
50 0.000000E+00 5.002191E+01
|
|
51 0.000000E+00 4.737511E+01
|
|
52 0.000000E+00 4.488615E+01
|
|
53 0.000000E+00 4.254305E+01
|
|
54 0.000000E+00 4.033492E+01
|
|
55 0.000000E+00 3.825191E+01
|
|
56 0.000000E+00 3.628503E+01
|
|
57 0.000000E+00 3.442611E+01
|
|
58 0.000000E+00 3.266770E+01
|
|
59 0.000000E+00 3.100298E+01
|
|
60 0.000000E+00 2.942570E+01
|
|
61 0.000000E+00 2.793016E+01
|
|
62 0.000000E+00 2.651110E+01
|
|
63 0.000000E+00 2.516369E+01
|
|
64 0.000000E+00 2.388349E+01
|
|
65 0.000000E+00 2.266641E+01
|
|
66 0.000000E+00 2.150866E+01
|
|
67 0.000000E+00 2.040675E+01
|
|
68 0.000000E+00 1.935745E+01
|
|
69 0.000000E+00 1.835777E+01
|
|
70 0.000000E+00 1.740494E+01
|
|
71 0.000000E+00 1.649639E+01
|
|
72 0.000000E+00 1.562971E+01
|
|
73 0.000000E+00 1.480270E+01
|
|
74 0.000000E+00 1.401328E+01
|
|
75 0.000000E+00 1.325953E+01
|
|
76 0.000000E+00 1.253965E+01
|
|
77 0.000000E+00 1.185196E+01
|
|
78 0.000000E+00 1.119490E+01
|
|
79 0.000000E+00 1.056701E+01
|
|
80 0.000000E+00 9.966928E+00
|
|
81 0.000000E+00 9.393370E+00
|
|
82 0.000000E+00 8.845142E+00
|
|
83 0.000000E+00 8.321122E+00
|
|
84 0.000000E+00 7.820263E+00
|
|
85 0.000000E+00 7.341578E+00
|
|
86 0.000000E+00 6.884146E+00
|
|
87 0.000000E+00 6.447099E+00
|
|
88 0.000000E+00 6.029627E+00
|
|
89 0.000000E+00 5.630965E+00
|
|
90 0.000000E+00 5.250397E+00
|
|
91 0.000000E+00 4.887251E+00
|
|
92 0.000000E+00 4.540894E+00
|
|
93 0.000000E+00 4.210734E+00
|
|
94 0.000000E+00 3.896213E+00
|
|
95 0.000000E+00 3.596808E+00
|
|
96 0.000000E+00 3.312027E+00
|
|
97 0.000000E+00 3.041410E+00
|
|
98 0.000000E+00 2.784524E+00
|
|
99 0.000000E+00 2.540964E+00
|
|
100 0.000000E+00 2.310349E+00
|
|
101 0.000000E+00 2.092326E+00
|
|
102 0.000000E+00 1.886560E+00
|
|
103 0.000000E+00 1.692741E+00
|
|
104 0.000000E+00 1.510581E+00
|
|
105 0.000000E+00 1.339809E+00
|
|
106 0.000000E+00 1.180175E+00
|
|
107 0.000000E+00 1.031447E+00
|
|
108 0.000000E+00 8.934097E-01
|
|
109 0.000000E+00 7.658662E-01
|
|
110 0.000000E+00 6.486350E-01
|
|
111 0.000000E+00 5.415504E-01
|
|
112 0.000000E+00 4.444620E-01
|
|
113 0.000000E+00 3.572342E-01
|
|
114 0.000000E+00 2.797457E-01
|
|
115 0.000000E+00 2.118895E-01
|
|
116 0.000000E+00 1.535718E-01
|
|
117 0.000000E+00 1.047127E-01
|
|
118 0.000000E+00 6.524514E-02
|
|
119 0.000000E+00 3.511510E-02
|
|
120 0.000000E+00 1.428093E-02
|
|
121 0.000000E+00 2.709630E-03
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -1.100 0.251 -0.020 -0.386 -0.021 -0.389 -0.028 -0.383
|
|
-0.000 0.000 0.000 0.001 -0.002 -0.000 0.000 -0.001 0.002
|
|
|
|
chi0(G,G') at the 2 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 3 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 4 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 5 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.00001665.9680 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.00001367.2955 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 13 th omega 0.00001141.5656 [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 -0.002 0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 966.8260 [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 -0.003 0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 828.8017 [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 -0.004 0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 1.6673
|
|
dielectric constant without local fields = 1.7378
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 35.33 [%]
|
|
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
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.0000********* [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 3 th omega 0.0000********* [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 4 th omega 0.0000********* [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 5 th omega 0.0000********* [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 6 th omega 0.00007071.3432 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 7 th omega 0.00004821.5840 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 8 th omega 0.00003494.5553 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 9 th omega 0.00002646.9016 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 10 th omega 0.00002072.7565 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 11 th omega 0.00001665.9680 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 12 th omega 0.00001367.2955 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 13 th omega 0.00001141.5656 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 14 th omega 0.0000 966.8260 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 15 th omega 0.0000 828.8017 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 16 th omega 0.0000 717.8843 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 17 th omega 0.0000 627.4150 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 18 th omega 0.0000 552.6604 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.998 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.998 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 19 th omega 0.0000 490.1819 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.998 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.998 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 20 th omega 0.0000 437.4321 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 21 th omega 0.0000 392.4919 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 22 th omega 0.0000 353.8930 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.996 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.996 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 23 th omega 0.0000 320.4967 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.995 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.995 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 24 th omega 0.0000 291.4089 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.994 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.994 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 25 th omega 0.0000 265.9196 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.993 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.993 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 26 th omega 0.0000 243.4593 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.991 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.991 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 27 th omega 0.0000 223.5668 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.990 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.990 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 28 th omega 0.0000 205.8657 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.988 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.988 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 29 th omega 0.0000 190.0459 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.986 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.986 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 30 th omega 0.0000 175.8504 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.984 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.984 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 31 th omega 0.0000 163.0647 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.981 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.981 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 32 th omega 0.0000 151.5084 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.978 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.978 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 33 th omega 0.0000 141.0292 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.975 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.975 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 34 th omega 0.0000 131.4978 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.972 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.972 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 35 th omega 0.0000 122.8035 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.968 -0.003 0.003 0.008 -0.008 -0.008 0.008 0.003 -0.003
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.968 -0.003 0.003 0.008 -0.008 -0.008 0.008 0.003 -0.003
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 36 th omega 0.0000 114.8516 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.964 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.964 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 37 th omega 0.0000 107.5601 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.960 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.960 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 38 th omega 0.0000 100.8583 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.955 -0.004 0.004 0.011 -0.011 -0.011 0.011 0.004 -0.004
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.955 -0.004 0.004 0.011 -0.011 -0.011 0.011 0.004 -0.004
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 39 th omega 0.0000 94.6847 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.950 -0.004 0.004 0.012 -0.012 -0.012 0.012 0.004 -0.004
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.950 -0.004 0.004 0.012 -0.012 -0.012 0.012 0.004 -0.004
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 40 th omega 0.0000 88.9855 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.945 -0.004 0.004 0.013 -0.013 -0.013 0.013 0.004 -0.004
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.945 -0.004 0.004 0.013 -0.013 -0.013 0.013 0.004 -0.004
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 41 th omega 0.0000 83.7137 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.939 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.005 -0.005
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.939 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.005 -0.005
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 42 th omega 0.0000 78.8279 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.933 -0.005 0.005 0.016 -0.016 -0.016 0.016 0.005 -0.005
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.933 -0.005 0.005 0.016 -0.016 -0.016 0.016 0.005 -0.005
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 43 th omega 0.0000 74.2916 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.927 -0.006 0.006 0.017 -0.017 -0.017 0.017 0.006 -0.006
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.927 -0.006 0.006 0.017 -0.017 -0.017 0.017 0.006 -0.006
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 44 th omega 0.0000 70.0727 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.920 -0.006 0.006 0.018 -0.018 -0.018 0.018 0.006 -0.006
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.920 -0.006 0.006 0.018 -0.018 -0.018 0.018 0.006 -0.006
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 45 th omega 0.0000 66.1426 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.912 -0.007 0.007 0.020 -0.020 -0.020 0.020 0.007 -0.007
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.912 -0.007 0.007 0.020 -0.020 -0.020 0.020 0.007 -0.007
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 46 th omega 0.0000 62.4757 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.905 -0.007 0.007 0.021 -0.021 -0.021 0.021 0.007 -0.007
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.905 -0.007 0.007 0.021 -0.021 -0.021 0.021 0.007 -0.007
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 47 th omega 0.0000 59.0495 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.897 -0.007 0.007 0.022 -0.022 -0.022 0.022 0.007 -0.007
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.897 -0.007 0.007 0.022 -0.022 -0.022 0.022 0.007 -0.007
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 48 th omega 0.0000 55.8436 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.889 -0.008 0.008 0.024 -0.024 -0.024 0.024 0.008 -0.008
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.889 -0.008 0.008 0.024 -0.024 -0.024 0.024 0.008 -0.008
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 49 th omega 0.0000 52.8398 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.880 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.880 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 50 th omega 0.0000 50.0219 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.872 -0.009 0.009 0.027 -0.027 -0.027 0.027 0.009 -0.009
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.872 -0.009 0.009 0.027 -0.027 -0.027 0.027 0.009 -0.009
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 51 th omega 0.0000 47.3751 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.863 -0.009 0.009 0.028 -0.028 -0.028 0.028 0.009 -0.009
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.863 -0.009 0.009 0.028 -0.028 -0.028 0.028 0.009 -0.009
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 52 th omega 0.0000 44.8862 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.853 -0.010 0.010 0.030 -0.030 -0.030 0.030 0.010 -0.010
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.853 -0.010 0.010 0.030 -0.030 -0.030 0.030 0.010 -0.010
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 53 th omega 0.0000 42.5430 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.844 -0.010 0.010 0.031 -0.031 -0.031 0.031 0.010 -0.010
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.844 -0.010 0.010 0.031 -0.031 -0.031 0.031 0.010 -0.010
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 54 th omega 0.0000 40.3349 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.834 -0.011 0.011 0.033 -0.033 -0.033 0.033 0.011 -0.011
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.834 -0.011 0.011 0.033 -0.033 -0.033 0.033 0.011 -0.011
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 55 th omega 0.0000 38.2519 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.825 -0.011 0.011 0.034 -0.034 -0.034 0.034 0.011 -0.011
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.825 -0.011 0.011 0.034 -0.034 -0.034 0.034 0.011 -0.011
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 56 th omega 0.0000 36.2850 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.815 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.815 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 57 th omega 0.0000 34.4261 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.805 -0.012 0.012 0.037 -0.037 -0.037 0.037 0.012 -0.012
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.805 -0.012 0.012 0.037 -0.037 -0.037 0.037 0.012 -0.012
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 58 th omega 0.0000 32.6677 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.795 -0.013 0.013 0.038 -0.038 -0.038 0.038 0.013 -0.013
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.795 -0.013 0.013 0.038 -0.038 -0.038 0.038 0.013 -0.013
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 59 th omega 0.0000 31.0030 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.785 -0.013 0.013 0.040 -0.040 -0.040 0.040 0.013 -0.013
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.785 -0.013 0.013 0.040 -0.040 -0.040 0.040 0.013 -0.013
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 60 th omega 0.0000 29.4257 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.776 -0.014 0.014 0.041 -0.041 -0.041 0.041 0.014 -0.014
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.776 -0.014 0.014 0.041 -0.041 -0.041 0.041 0.014 -0.014
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 61 th omega 0.0000 27.9302 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.766 -0.014 0.014 0.042 -0.042 -0.042 0.042 0.014 -0.014
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.766 -0.014 0.014 0.042 -0.042 -0.042 0.042 0.014 -0.014
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 62 th omega 0.0000 26.5111 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.757 -0.014 0.014 0.043 -0.043 -0.043 0.043 0.014 -0.014
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.757 -0.014 0.014 0.043 -0.043 -0.043 0.043 0.014 -0.014
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 63 th omega 0.0000 25.1637 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.747 -0.015 0.015 0.044 -0.044 -0.044 0.044 0.015 -0.015
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.747 -0.015 0.015 0.044 -0.044 -0.044 0.044 0.015 -0.015
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 64 th omega 0.0000 23.8835 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.738 -0.015 0.015 0.046 -0.046 -0.046 0.046 0.015 -0.015
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.738 -0.015 0.015 0.046 -0.046 -0.046 0.046 0.015 -0.015
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 65 th omega 0.0000 22.6664 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.730 -0.016 0.016 0.047 -0.047 -0.047 0.047 0.016 -0.016
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.730 -0.016 0.016 0.047 -0.047 -0.047 0.047 0.016 -0.016
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 66 th omega 0.0000 21.5087 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.721 -0.016 0.016 0.048 -0.048 -0.048 0.048 0.016 -0.016
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.721 -0.016 0.016 0.048 -0.048 -0.048 0.048 0.016 -0.016
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 67 th omega 0.0000 20.4067 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.713 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.713 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 68 th omega 0.0000 19.3575 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.705 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.705 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 69 th omega 0.0000 18.3578 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.697 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.697 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 70 th omega 0.0000 17.4049 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.690 -0.017 0.017 0.051 -0.051 -0.051 0.051 0.017 -0.017
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.690 -0.017 0.017 0.051 -0.051 -0.051 0.051 0.017 -0.017
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 71 th omega 0.0000 16.4964 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.683 -0.017 0.017 0.052 -0.052 -0.052 0.052 0.017 -0.017
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.683 -0.017 0.017 0.052 -0.052 -0.052 0.052 0.017 -0.017
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 72 th omega 0.0000 15.6297 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.676 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.676 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 73 th omega 0.0000 14.8027 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.670 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.670 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 74 th omega 0.0000 14.0133 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.664 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.664 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 75 th omega 0.0000 13.2595 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.659 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.659 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 76 th omega 0.0000 12.5396 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.653 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.653 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 77 th omega 0.0000 11.8520 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.648 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.648 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 78 th omega 0.0000 11.1949 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.644 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.644 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 79 th omega 0.0000 10.5670 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.640 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.640 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 80 th omega 0.0000 9.9669 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.636 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.636 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 81 th omega 0.0000 9.3934 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.632 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.632 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 82 th omega 0.0000 8.8451 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.629 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.629 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 83 th omega 0.0000 8.3211 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.626 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.626 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 84 th omega 0.0000 7.8203 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.623 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.623 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 85 th omega 0.0000 7.3416 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.620 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.620 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 86 th omega 0.0000 6.8841 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.618 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.618 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 87 th omega 0.0000 6.4471 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.616 -0.020 0.020 0.058 -0.058 -0.058 0.058 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.616 -0.020 0.020 0.058 -0.058 -0.058 0.058 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 88 th omega 0.0000 6.0296 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.614 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.614 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 89 th omega 0.0000 5.6310 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.612 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.612 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 90 th omega 0.0000 5.2504 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.611 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.611 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 91 th omega 0.0000 4.8873 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.609 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.609 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 92 th omega 0.0000 4.5409 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.608 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.608 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 93 th omega 0.0000 4.2107 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.607 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.607 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 94 th omega 0.0000 3.8962 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.606 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.606 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 95 th omega 0.0000 3.5968 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.605 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.605 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 96 th omega 0.0000 3.3120 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 97 th omega 0.0000 3.0414 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 98 th omega 0.0000 2.7845 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.603 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.603 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 99 th omega 0.0000 2.5410 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 100 th omega 0.0000 2.3103 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 101 th omega 0.0000 2.0923 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 102 th omega 0.0000 1.8866 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 103 th omega 0.0000 1.6927 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 104 th omega 0.0000 1.5106 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 105 th omega 0.0000 1.3398 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 106 th omega 0.0000 1.1802 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 107 th omega 0.0000 1.0314 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 108 th omega 0.0000 0.8934 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 109 th omega 0.0000 0.7659 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 110 th omega 0.0000 0.6486 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 111 th omega 0.0000 0.5416 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 112 th omega 0.0000 0.4445 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 113 th omega 0.0000 0.3572 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 114 th omega 0.0000 0.2797 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 115 th omega 0.0000 0.2119 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 116 th omega 0.0000 0.1536 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 117 th omega 0.0000 0.1047 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 118 th omega 0.0000 0.0652 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 119 th omega 0.0000 0.0351 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 120 th omega 0.0000 0.0143 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
|
|
Upper and lower wings at the 121 th omega 0.0000 0.0027 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020
|
|
0.000 -0.000 0.000 -0.000 0.000 -0.000 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 -1.212 0.451 0.152 0.156 0.449 0.156 0.449 0.448 0.160
|
|
0.000 -0.001 0.002 -0.000 0.000 0.000 -0.000 0.001 -0.002
|
|
|
|
2 0.451 -0.383 0.032 -0.142 -0.251 -0.142 -0.254 -0.164 -0.380
|
|
0.001 0.000 -0.003 -0.000 -0.002 -0.001 -0.000 -0.001 0.003
|
|
|
|
chi0(G,G') at the 2 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 3 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 4 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 5 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.00001665.9680 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 0.000 0.000 0.000 0.000 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.00001367.2955 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 0.000 0.000 0.000 0.000 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 0.001 -0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 13 th omega 0.00001141.5656 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 0.000 0.000 0.001 0.000 0.001 0.001 0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.002 0.001 0.000 0.000 0.001 0.000 0.001 0.001 0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.003 0.001 0.000 0.000 0.001 0.000 0.001 0.001 0.000
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.002 0.000 -0.000 -0.001 -0.000 -0.001 -0.001 -0.001
|
|
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 70.70 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -0.880 0.439 -0.251 0.312 0.312 -0.251 0.439 0.313 0.313
|
|
0.000 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 -0.001
|
|
|
|
2 0.439 -0.476 0.128 -0.186 -0.373 -0.079 -0.303 -0.193 -0.372
|
|
-0.000 0.000 0.000 0.001 -0.002 -0.000 0.000 -0.001 0.002
|
|
|
|
chi0(G,G') at the 2 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 3 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 4 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 5 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.00001665.9680 [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 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.00001367.2955 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 -0.000 0.000 0.000 -0.000 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 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 13 th omega 0.00001141.5656 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 -0.000 0.000 0.000 -0.000 0.001 0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.001 0.000 -0.000 -0.001 0.000 -0.001 -0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 -0.000 0.000 0.000 -0.000 0.001 0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.002 0.000 -0.000 -0.001 0.000 -0.001 -0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.002 0.001 -0.001 0.001 0.001 -0.001 0.001 0.001 0.001
|
|
0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.002 0.001 -0.000 -0.001 -0.000 -0.001 -0.001 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 76.63 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -1.053 0.238 0.429 0.238 0.431 0.238 0.430 0.417 -0.513
|
|
0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000 0.000 0.000
|
|
|
|
2 0.238 -1.172 0.052 0.023 -0.399 0.023 -0.401 -0.172 -0.043
|
|
0.001 0.000 -0.003 -0.001 -0.002 -0.002 0.000 -0.002 0.001
|
|
|
|
chi0(G,G') at the 2 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 3 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 4 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 5 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.00001665.9680 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 0.000 0.000 0.000 0.000 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 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.00001367.2955 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 0.000 0.000 0.000 0.000 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 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 13 th omega 0.00001141.5656 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 0.001 0.000 0.001 0.000 0.001 0.001 -0.001
|
|
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
|
|
|
|
2 0.000 -0.002 0.000 0.000 -0.001 0.000 -0.001 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.002 0.000 0.001 0.000 0.001 0.000 0.001 0.001 -0.001
|
|
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
|
|
|
|
2 0.000 -0.003 0.000 0.000 -0.001 0.000 -0.001 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.002 0.000 0.001 0.000 0.001 0.000 0.001 0.001 -0.001
|
|
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
|
|
|
|
2 0.000 -0.004 0.000 0.000 -0.001 0.000 -0.001 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 74.03 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -1.310 0.418 -0.004 0.468 0.422 0.417 0.471 -0.001 0.413
|
|
0.000 0.001 -0.001 -0.001 0.002 -0.000 0.000 0.001 -0.000
|
|
|
|
2 0.418 -0.227 0.037 -0.151 -0.308 -0.174 -0.234 -0.121 -0.162
|
|
-0.001 0.000 0.001 0.001 -0.002 0.001 0.000 -0.001 0.001
|
|
|
|
chi0(G,G') at the 2 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 3 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 4 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 5 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.00002072.7565 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 -0.000 0.000 0.000 0.000 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.00001665.9680 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.000 -0.000 0.000 0.000 0.000 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.00001367.2955 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 0.000
|
|
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 13 th omega 0.00001141.5656 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.002 0.001 -0.000 0.001 0.001 0.000 0.001 -0.000 0.001
|
|
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.002 0.001 -0.000 0.001 0.001 0.001 0.001 -0.000 0.001
|
|
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.003 0.001 -0.000 0.001 0.001 0.001 0.001 -0.000 0.001
|
|
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.001 -0.000 -0.001
|
|
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 71.56 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -0.563 0.349 -0.083 -0.084 0.349 0.349 -0.083 -0.082 0.348
|
|
0.000 -0.000 0.000 -0.001 0.000 0.000 -0.000 0.001 -0.000
|
|
|
|
2 0.349 -0.768 0.156 -0.077 -0.401 -0.190 -0.408 -0.086 -0.398
|
|
0.000 0.000 0.000 0.002 -0.002 -0.000 0.000 -0.002 0.002
|
|
|
|
chi0(G,G') at the 2 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 3 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 4 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 5 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 11 th omega 0.00001665.9680 [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 -0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 12 th omega 0.00001367.2955 [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 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 13 th omega 0.00001141.5656 [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 -0.002 0.000 0.000 -0.001 -0.000 -0.001 -0.000 -0.001
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.001
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.002 0.001 0.000 -0.001 -0.000 -0.001 -0.000 -0.001
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.001 0.001 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.001
|
|
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
2 0.001 -0.003 0.001 0.000 -0.001 -0.000 -0.001 -0.000 -0.001
|
|
0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
|
|
RPA energy [Ha] : -0.03422924
|
|
|
|
Galitskii-Migdal energy [Ha] : -0.06336571
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 84.07 [%]
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, }
|
|
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 21, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000
|
|
R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000
|
|
R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000
|
|
Unit cell volume ucvol= 3.1250000E+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 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 = 9x 9x 9
|
|
total number of points = 729
|
|
|
|
Number of electrons calculated from density = 2.0000; Expected = 2.0000
|
|
average of density, n = 0.064000
|
|
r_s = 1.5509
|
|
omega_plasma = 24.4031 [eV]
|
|
|
|
|
|
rdqps: reading QP wavefunctions of the previous step
|
|
looking for file t33i_DS3_QPS
|
|
file not found, 1st iteration initialized with KS eigenelements
|
|
|
|
Number of electrons calculated from density = 2.0000; Expected = 2.0000
|
|
average of density, n = 0.064000
|
|
r_s = 1.5509
|
|
omega_plasma = 24.4031 [eV]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
QP results after the unitary transformation in the KS subspace:
|
|
|
|
Number of electrons = 2.0000
|
|
|
|
QP Band energy [Ha] = -7.95592502835264E-01
|
|
QP Hartree energy [Ha] = 3.53069363469165E-01
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 19.0877 [eV], located at k-point : 0.5000 0.0000 0.0000
|
|
Fundamental gap = 16.2302 [eV], Top of valence bands at : -0.2500 0.5000 0.2500
|
|
Bottom of conduction at : 0.5000 0.0000 0.0000
|
|
SIGMA fundamental parameters:
|
|
ANALYTIC CONTINUATION
|
|
number of plane-waves for SigmaX 27
|
|
number of plane-waves for SigmaC and W 15
|
|
number of plane-waves for wavefunctions 27
|
|
number of bands 8
|
|
number of independent spin polarizations 1
|
|
number of spinorial components 1
|
|
number of k-points in IBZ 6
|
|
number of q-points in IBZ 6
|
|
number of symmetry operations 48
|
|
number of k-points in BZ 32
|
|
number of q-points in BZ 32
|
|
number of frequencies for dSigma/dE 9
|
|
frequency step for dSigma/dE [eV] 0.25
|
|
number of omega for Sigma on real axis 0
|
|
max omega for Sigma on real axis [eV] 0.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
number of imaginary frequencies for Sigma 40
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 15
|
|
dimension of the eps^-1 matrix used 15
|
|
number of plane-waves for wavefunctions 27
|
|
number of bands 8
|
|
number of q-points in IBZ 6
|
|
number of frequencies 121
|
|
number of real frequencies 1
|
|
number of imag frequencies 120
|
|
Self-Consistent on Energies and Wavefunctions
|
|
Bands used for the GW 1RDM arrays 1 8
|
|
number of imaginary frequencies for Sigma_c 40
|
|
|
|
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 -0.25000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 -0.25000 0.00000
|
|
2.00154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154
|
|
Total occ. from band 1 to 8 at current k-point: 2.00000
|
|
|
|
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.25000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.25000 0.00000
|
|
2.00122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00122
|
|
Total occ. from band 1 to 8 at current k-point: 2.00000
|
|
|
|
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.50000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.50000 0.00000
|
|
2.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
Total occ. from band 1 to 8 at current k-point: 2.00000
|
|
|
|
Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.50000 0.25000
|
|
from band 1 to band 8
|
|
Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.50000 0.25000
|
|
2.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
Total occ. from band 1 to 8 at current k-point: 2.00000
|
|
|
|
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.00000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.00000 0.00000
|
|
2.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
Total occ. from band 1 to 8 at current k-point: 2.00000
|
|
|
|
Computing the 1-RDM correction for Sx-Vxc and k-point: 0.00000 0.00000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with Sx-Vxc corr. at k-point: 0.00000 0.00000 0.00000
|
|
2.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032
|
|
Total occ. from band 1 to 8 at current k-point: 2.00000
|
|
|
|
Constructing Sigma_c(iw) for k = 1
|
|
Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 -0.25000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with S_c correct. at k-point: -0.25000 -0.25000 0.00000
|
|
1.97914 0.01082 0.00344 0.00299 0.00160 0.00047 0.00025 0.00016
|
|
Total occ. from band 1 to 8 at current k-point: 1.99886
|
|
|
|
Constructing Sigma_c(iw) for k = 2
|
|
Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.25000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with S_c correct. at k-point: -0.25000 0.25000 0.00000
|
|
1.97956 0.01103 0.00501 0.00327 0.00102 0.00035 0.00028 0.00021
|
|
Total occ. from band 1 to 8 at current k-point: 2.00073
|
|
|
|
Constructing Sigma_c(iw) for k = 3
|
|
Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.50000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with S_c correct. at k-point: 0.50000 0.50000 0.00000
|
|
1.98084 0.00902 0.00446 0.00413 0.00162 0.00067 0.00008 -0.00026
|
|
Total occ. from band 1 to 8 at current k-point: 2.00055
|
|
|
|
Constructing Sigma_c(iw) for k = 4
|
|
Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.50000 0.25000
|
|
from band 1 to band 8
|
|
Occs. after updating with S_c correct. at k-point: -0.25000 0.50000 0.25000
|
|
1.97970 0.00668 0.00665 0.00512 0.00054 0.00047 0.00028 0.00028
|
|
Total occ. from band 1 to 8 at current k-point: 1.99971
|
|
|
|
Constructing Sigma_c(iw) for k = 5
|
|
Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.00000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with S_c correct. at k-point: 0.50000 0.00000 0.00000
|
|
1.98023 0.01088 0.00307 0.00304 0.00253 0.00029 0.00028 0.00013
|
|
Total occ. from band 1 to 8 at current k-point: 2.00044
|
|
|
|
Constructing Sigma_c(iw) for k = 6
|
|
Computing the 1-RDM correction for Sc(iw) and k-point: 0.00000 0.00000 0.00000
|
|
from band 1 to band 8
|
|
Occs. after updating with S_c correct. at k-point: 0.00000 0.00000 0.00000
|
|
1.98098 0.00748 0.00250 0.00249 0.00245 0.00024 0.00024 0.00023
|
|
Total occ. from band 1 to 8 at current k-point: 1.99659
|
|
|
|
|
|
Total averaged occ. from all k-points: 2.00001
|
|
|
|
|
|
Computing band corrections Delta eik (eV)
|
|
-----------------------------------------
|
|
|
|
|
|
Band corrections Delta eik = <KS_i|K[NO]-a*K[KS]+vH[NO]-vH[KS]-Vxc[KS]|KS_i> and eik^new = eik^GS + Delta eik
|
|
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
1 1 -13.494 -22.361 -8.867 -23.715 0.000 -15.021 6.895 7.067
|
|
1 2 20.020 26.737 6.717 -5.715 0.000 -12.534 3.803 3.904
|
|
1 3 37.903 45.674 7.771 -2.895 0.000 -10.685 0.968 0.986
|
|
1 4 37.903 45.676 7.773 -2.894 0.000 -10.685 0.968 0.986
|
|
1 5 41.850 48.800 6.949 -1.432 0.000 -8.337 -2.118 -2.163
|
|
1 6 42.088 49.025 6.937 -1.237 0.000 -8.122 -1.920 -1.971
|
|
1 7 65.684 75.260 9.575 -2.616 0.000 -12.271 3.210 3.290
|
|
1 8 77.541 87.082 9.541 -1.883 0.000 -11.466 2.013 2.055
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
2 1 -11.110 -19.362 -8.252 -24.630 0.000 -16.607 9.106 9.335
|
|
2 2 14.098 20.169 6.072 -4.556 0.000 -10.661 1.125 1.158
|
|
2 3 23.721 30.411 6.689 -2.905 0.000 -9.583 -0.275 -0.286
|
|
2 4 40.528 47.715 7.187 -1.760 0.000 -8.929 -0.995 -1.013
|
|
2 5 42.660 50.949 8.289 -2.987 0.000 -11.313 1.753 1.789
|
|
2 6 57.976 66.182 8.207 -2.011 0.000 -10.238 0.549 0.569
|
|
2 7 63.769 72.284 8.515 -1.775 0.000 -10.297 0.279 0.287
|
|
2 8 65.601 74.041 8.440 -1.723 0.000 -10.168 0.376 0.381
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
3 1 -8.842 -16.486 -7.643 -25.756 0.000 -18.408 11.613 11.907
|
|
3 2 13.077 18.931 5.855 -3.622 0.000 -9.461 -0.416 -0.431
|
|
3 3 26.978 33.563 6.585 -1.980 0.000 -8.535 -1.862 -1.891
|
|
3 4 32.448 39.960 7.513 -3.209 0.000 -10.742 1.047 1.068
|
|
3 5 32.448 39.964 7.517 -3.205 0.000 -10.742 1.047 1.068
|
|
3 6 36.662 43.527 6.864 -1.376 0.000 -8.190 -1.843 -1.893
|
|
3 7 80.481 89.958 9.477 -1.558 0.000 -11.098 2.174 2.237
|
|
3 8 93.508 103.210 9.701 -1.676 0.000 -11.428 1.886 1.936
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
4 1 -7.657 -15.290 -7.633 -25.744 0.000 -18.401 11.517 11.808
|
|
4 2 18.408 24.696 6.288 -3.238 0.000 -9.512 -0.356 -0.370
|
|
4 3 18.408 24.695 6.287 -3.238 0.000 -9.512 -0.356 -0.370
|
|
4 4 20.122 26.311 6.189 -2.415 0.000 -8.565 -1.896 -1.935
|
|
4 5 52.392 60.145 7.752 -1.840 0.000 -9.601 0.065 0.074
|
|
4 6 57.020 65.848 8.828 -2.542 0.000 -11.410 1.592 1.632
|
|
4 7 61.535 69.459 7.925 -1.429 0.000 -9.336 -0.543 -0.562
|
|
4 8 61.535 69.456 7.921 -1.432 0.000 -9.336 -0.543 -0.562
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
5 1 -10.515 -18.749 -8.234 -25.183 0.000 -17.198 9.902 10.151
|
|
5 2 8.573 13.964 5.391 -3.606 0.000 -8.968 -1.205 -1.233
|
|
5 3 33.715 41.277 7.562 -3.112 0.000 -10.722 1.767 1.816
|
|
5 4 45.387 54.242 8.855 -3.407 0.000 -12.327 2.999 3.063
|
|
5 5 45.387 54.255 8.868 -3.394 0.000 -12.327 2.999 3.063
|
|
5 6 52.444 59.766 7.323 -1.136 0.000 -8.415 -1.839 -1.884
|
|
5 7 52.444 59.776 7.332 -1.127 0.000 -8.415 -1.839 -1.884
|
|
5 8 53.932 60.595 6.663 -0.778 0.000 -7.371 -3.392 -3.462
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS]
|
|
6 1 -17.571 -27.471 -9.901 -23.901 0.000 -14.143 5.709 5.851
|
|
6 2 28.181 35.871 7.690 -5.563 0.000 -13.400 5.264 5.412
|
|
6 3 50.729 59.966 9.237 -3.261 0.000 -12.568 3.113 3.183
|
|
6 4 50.729 59.978 9.250 -3.248 0.000 -12.568 3.113 3.183
|
|
6 5 50.729 59.966 9.238 -3.260 0.000 -12.568 3.113 3.183
|
|
6 6 57.206 64.803 7.598 -1.179 0.000 -8.742 -1.140 -1.175
|
|
6 7 57.206 64.809 7.603 -1.174 0.000 -8.742 -1.140 -1.175
|
|
6 8 57.206 64.804 7.598 -1.179 0.000 -8.742 -1.140 -1.175
|
|
-----------------------------------------------------------------------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------------------------------------------
|
|
Ekinetic = : 2.07061 Ha , 56.344 eV
|
|
Evext_l = : -1.34512 Ha , -36.603 eV
|
|
Evext_nl = : -0.95740 Ha , -26.052 eV
|
|
Epsp_core = : 0.09412 Ha , 2.561 eV
|
|
Ehartree = : 0.33596 Ha , 9.142 eV
|
|
Ex[SD] = : -0.90129 Ha , -24.525 eV
|
|
Exc[MBB] = : -0.97039 Ha , -26.406 eV
|
|
Enn = : -1.83394 Ha , -49.904 eV
|
|
-------------------------------------------------------------------------------------------------
|
|
Etot[SD] = : -2.53707 Ha , -69.037 eV
|
|
Etot[MBB] = : -2.60617 Ha , -70.918 eV
|
|
Vee[SD] = : -0.56533 Ha , -15.383 eV
|
|
Vee[MBB] = : -0.63443 Ha , -17.264 eV
|
|
Density = : 2.00001
|
|
Vee[SD] (= Ehartree + Ex[SD]) energy obtained using GW 1-RDM:
|
|
Vee[MBB] (= Ehartree + Exc[MBB]) energy obtained using GW 1-RDM:
|
|
-------------------------------------------------------------------------------------------------
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
|
|
amu 4.00260200E+00
|
|
bdgw3 1 8 1 8 1 8 1 8
|
|
1 8 1 8
|
|
diemac 1.20000000E+01
|
|
ecut 8.00000000E+00 Hartree
|
|
ecuteps1 0.00000000E+00 Hartree
|
|
ecuteps2 5.00000000E+00 Hartree
|
|
ecuteps3 0.00000000E+00 Hartree
|
|
ecutsigx1 0.00000000E+00 Hartree
|
|
ecutsigx2 0.00000000E+00 Hartree
|
|
ecutsigx3 8.00000000E+00 Hartree
|
|
ecutwfn1 0.00000000E+00 Hartree
|
|
ecutwfn2 8.00000000E+00 Hartree
|
|
ecutwfn3 8.00000000E+00 Hartree
|
|
etotal1 -2.6129351140E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 -1
|
|
getwfk1 0
|
|
getwfk2 -1
|
|
getwfk3 -2
|
|
gwcalctyp 21
|
|
gw1rdm 2
|
|
gwrpacorr1 0
|
|
gwrpacorr2 1
|
|
gwrpacorr3 0
|
|
gwgmcorr1 0
|
|
gwgmcorr2 1
|
|
gwgmcorr3 0
|
|
inclvkb1 2
|
|
inclvkb2 0
|
|
inclvkb3 2
|
|
iscf1 15
|
|
iscf2 7
|
|
iscf3 7
|
|
istwfk 0 0 1 0 1 1
|
|
ixc 11
|
|
ixc_sigma 11
|
|
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
|
|
kptgw3 -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 1.00000000E+01
|
|
P mkmem 6
|
|
natom 1
|
|
nband 8
|
|
ndtset 3
|
|
nfreqim1 -1
|
|
nfreqim2 120
|
|
nfreqim3 -1
|
|
ngfft 10 10 10
|
|
nkpt 6
|
|
nkptgw1 0
|
|
nkptgw2 0
|
|
nkptgw3 6
|
|
nomegasi1 12
|
|
nomegasi2 12
|
|
nomegasi3 40
|
|
npweps1 0
|
|
npweps2 15
|
|
npweps3 0
|
|
npwsigx1 0
|
|
npwsigx2 0
|
|
npwsigx3 27
|
|
npwwfn1 0
|
|
npwwfn2 27
|
|
npwwfn3 27
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 4
|
|
prtchkprdm1 0
|
|
prtchkprdm2 0
|
|
prtchkprdm3 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 225
|
|
strten1 6.3229920449E-03 6.3229920449E-03 6.3229920449E-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
|
|
symsigma 0
|
|
toldfe 1.00000000E-06 Hartree
|
|
typat 1
|
|
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00
|
|
xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00
|
|
xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 2.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
|
|
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
|
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 4.3 wall= 4.4
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================================================================================
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Calculation completed.
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.Delivered 7 WARNINGs and 15 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 4.3 wall= 4.4
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