mirror of https://github.com/abinit/abinit.git
2208 lines
116 KiB
Plaintext
2208 lines
116 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_t32/t32.abi
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- output file -> t32.abo
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- root for input files -> t32i
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- root for output files -> t32o
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DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 55 mffmem = 1 mkmem = 6
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mpw = 544 nfft = 13824 nkpt = 6
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================================================================================
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P This job should need less than 7.886 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 2.741 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 2.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 25 mffmem = 1 mkmem = 6
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mpw = 544 nfft = 13824 nkpt = 6
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================================================================================
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P This job should need less than 6.304 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.247 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 3.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 25 mffmem = 1 mkmem = 6
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mpw = 544 nfft = 13824 nkpt = 6
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================================================================================
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P This job should need less than 6.304 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.247 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need for DATASET 4.
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 4
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lnmax = 4 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 25 mffmem = 1 mkmem = 6
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mpw = 544 nfft = 13824 nkpt = 6
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================================================================================
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P This job should need less than 6.304 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.247 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
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amu 2.80855000E+01
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bdgw 1 7 1 7
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diemac 1.20000000E+01
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ecut 1.20000000E+01 Hartree
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ecuteps 3.00000000E+00 Hartree
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ecutsigx 3.00000000E+00 Hartree
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ecutwfn 1.20000000E+01 Hartree
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- fftalg 512
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freqspmax1 0.00000000E+00 Hartree
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freqspmax2 0.00000000E+00 Hartree
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freqspmax3 0.00000000E+00 Hartree
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freqspmax4 1.83746627E-01 Hartree
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freqspmin1 -0.00000000E+00 Hartree
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freqspmin2 -0.00000000E+00 Hartree
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freqspmin3 -0.00000000E+00 Hartree
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freqspmin4 -1.83746627E-01 Hartree
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getscr1 0
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getscr2 0
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getscr3 2
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getscr4 2
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getwfk1 0
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getwfk2 1
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getwfk3 1
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getwfk4 1
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gwaclowrank1 0
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gwaclowrank2 0
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gwaclowrank3 0
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gwaclowrank4 30
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gwcalctyp 1
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inclvkb1 2
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inclvkb2 0
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inclvkb3 2
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inclvkb4 2
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istwfk 0 0 1 0 1 1
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jdtset 1 2 3 4
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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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kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.04340000E+01
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P mkmem 6
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natom 2
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nband1 55
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nband2 25
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nband3 25
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nband4 25
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nbdbuf1 5
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nbdbuf2 0
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nbdbuf3 0
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nbdbuf4 0
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ndtset 4
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nfreqim1 -1
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nfreqim2 20
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nfreqim3 -1
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nfreqim4 -1
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nfreqsp1 0
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nfreqsp2 0
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nfreqsp3 0
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nfreqsp4 50
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ngfft 24 24 24
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nkpt 6
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nkptgw 2
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nomegasi1 12
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nomegasi2 12
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nomegasi3 10
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nomegasi4 10
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npweps1 0
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npweps2 59
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npweps3 59
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npweps4 59
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npwsigx1 0
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npwsigx2 59
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npwsigx3 59
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npwsigx4 59
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npwwfn1 0
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npwwfn2 531
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npwwfn3 531
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npwwfn4 531
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nstep 500
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nsym 48
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ntypat 1
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occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000
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occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000
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occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000
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occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000
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omegasimax1 1.83746627E+00 Hartree
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omegasimax2 1.83746627E+00 Hartree
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omegasimax3 1.46997302E+00 Hartree
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omegasimax4 1.46997302E+00 Hartree
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optdriver1 0
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optdriver2 3
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optdriver3 4
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optdriver4 4
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 227
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symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
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tolwfr1 1.00000000E-10
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tolwfr2 0.00000000E+00
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tolwfr3 0.00000000E+00
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tolwfr4 0.00000000E+00
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typat 1 1
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wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 14.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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chkinp: Checking input parameters for consistency, jdtset= 2.
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chkinp: Checking input parameters for consistency, jdtset= 3.
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chkinp: Checking input parameters for consistency, jdtset= 4.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 6, mband: 55, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
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cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
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R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
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R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
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Unit cell volume ucvol= 2.6663072E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033
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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/14si.psp
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.psp
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- Si Fri Oct 08 11:18:59 1993
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- 14.00000 4.00000 930920 znucl, zion, pspdat
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1 1 2 2 2001 0.00050 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 19.464 25.000 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
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0.00112760 6.14571089 4.47651660 29.74712295 rms, ekb1, ekb2, epsatm
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1 21.459 28.812 2 1.8971118 l,e99.0,e99.9,nproj,rcpsp
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0.00119946 3.20906540 2.09352485 19.11150542 rms, ekb1, ekb2, epsatm
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2 8.223 21.459 0 1.8971118 l,e99.0,e99.9,nproj,rcpsp
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0.00098688 0.00000000 0.00000000 -3.97301006 rms, ekb1, ekb2, epsatm
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1.70000000000000 0.22513330685109 0.96523597101781 rchrg,fchrg,qchrg
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pspatm : epsatm= -3.97301006
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--- l ekb(1:nproj) -->
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0 6.145711 4.476517
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1 3.209065 2.093525
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pspatm: atomic psp has been read and splines computed
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-6.35681610E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 527.469 527.429
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 500, nline: 4, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-10, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -8.6008675338349 -8.601E+00 1.470E-02 7.601E+00
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ETOT 2 -8.6046619614426 -3.794E-03 5.277E-04 1.917E-01
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ETOT 3 -8.6047136063540 -5.164E-05 9.588E-05 4.033E-03
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ETOT 4 -8.6047143053535 -6.990E-07 3.173E-05 3.211E-05
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ETOT 5 -8.6047143133366 -7.983E-09 4.515E-06 7.544E-09
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ETOT 6 -8.6047143133372 -5.524E-13 1.457E-06 1.971E-11
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ETOT 7 -8.6047143133372 2.309E-14 1.942E-07 9.665E-14
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ETOT 8 -8.6047143133373 -1.013E-13 6.366E-08 1.688E-16
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ETOT 9 -8.6047143133372 2.665E-14 8.145E-09 1.156E-17
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ETOT 10 -8.6047143133372 5.329E-14 2.759E-09 6.101E-18
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ETOT 11 -8.6047143133371 5.329E-14 3.526E-10 1.902E-18
|
|
ETOT 12 -8.6047143133371 4.263E-14 1.218E-10 1.520E-20
|
|
ETOT 13 -8.6047143133372 -7.105E-14 5.507E-11 4.273E-18
|
|
|
|
At SCF step 13 max residual= 5.51E-11 < tolwfr= 1.00E-10 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12124496E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12124496E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.12124496E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1085000, 5.1085000, ]
|
|
- [ 5.1085000, 0.0000000, 5.1085000, ]
|
|
- [ 5.1085000, 5.1085000, 0.0000000, ]
|
|
lattice_lengths: [ 7.22451, 7.22451, 7.22451, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.6663072E+02
|
|
convergence: {deltae: -7.105E-14, res2: 4.273E-18, residm: 5.507E-11, diffor: null, }
|
|
etotal : -8.60471431E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.71219528E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.12124496E-05, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 5.12124496E-05, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 5.12124496E-05, ]
|
|
pressure_GPa: -1.5067E+00
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.00000 1.75478464
|
|
2 2.00000 1.75478464
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.428E-13; max= 55.071E-12
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.35165088504101 1.35165088504101 1.35165088504101
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.217000000000 10.217000000000 10.217000000000 bohr
|
|
= 5.406603540164 5.406603540164 5.406603540164 angstroms
|
|
prteigrs : about to open file t32o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.27122 Average Vxc (hartree)= -0.35218
|
|
Eigenvalues (hartree) for nkpt= 6 k points:
|
|
kpt# 1, nband= 55, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord)
|
|
-0.14102 0.13784 0.19812 0.19812 0.30406 0.37661 0.48377 0.48377
|
|
0.56888 0.59506 0.68405 0.74290 0.74290 0.76534 0.91371 0.91371
|
|
0.94652 1.02794 1.03958 1.18477 1.24323 1.28975 1.28975 1.35682
|
|
1.35682 1.36845 1.38568 1.55580 1.55966 1.57892 1.57892 1.64133
|
|
1.64811 1.64811 1.75877 1.77104 1.77104 1.77906 1.79162 1.88516
|
|
1.88516 1.89309 1.97346 2.01382 2.01382 2.04015 2.07772 2.14396
|
|
2.14929 2.14929 2.16046 2.18215 2.34090 2.38128 2.38128
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.01586158468821E+00
|
|
hartree : 5.24476855742574E-01
|
|
xc : -3.31760190006784E+00
|
|
Ewald energy : -8.43581958561899E+00
|
|
psp_core : -2.38412740043932E-01
|
|
local_psp : -2.07441799210226E+00
|
|
non_local_psp : 1.92119946406510E+00
|
|
total_energy : -8.60471431333715E+00
|
|
total_energy_eV : -2.34146184185854E+02
|
|
band_energy : 6.34070971443339E-01
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.12124496E-05 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 5.12124496E-05 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 5.12124496E-05 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.5067E+00 GPa]
|
|
- sigma(1 1)= 1.50672203E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 1.50672203E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 1.50672203E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 3, gwcalctyp: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SCREENING: Calculation of the susceptibility and dielectric matrices
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 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 = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
|
|
- screening: taking advantage of time-reversal symmetry
|
|
- Maximum band index for partially occupied states nbvw = 4
|
|
- Remaining bands to be divided among processors nbcw = 21
|
|
- Number of bands treated by each node ~21
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.030004
|
|
r_s = 1.9964
|
|
omega_plasma = 16.7088 [eV]
|
|
|
|
|
|
calculating chi0 at frequencies [eV] :
|
|
1 0.000000E+00 0.000000E+00
|
|
2 0.000000E+00 7.892974E+03
|
|
3 0.000000E+00 1.483354E+03
|
|
4 0.000000E+00 5.928811E+02
|
|
5 0.000000E+00 3.110640E+02
|
|
6 0.000000E+00 1.873318E+02
|
|
7 0.000000E+00 1.223238E+02
|
|
8 0.000000E+00 8.405236E+01
|
|
9 0.000000E+00 5.968515E+01
|
|
10 0.000000E+00 4.326488E+01
|
|
11 0.000000E+00 3.172130E+01
|
|
12 0.000000E+00 2.334266E+01
|
|
13 0.000000E+00 1.711456E+01
|
|
14 0.000000E+00 1.240609E+01
|
|
15 0.000000E+00 8.809502E+00
|
|
16 0.000000E+00 6.053275E+00
|
|
17 0.000000E+00 3.952662E+00
|
|
18 0.000000E+00 2.380409E+00
|
|
19 0.000000E+00 1.248917E+00
|
|
20 0.000000E+00 4.991791E-01
|
|
21 0.000000E+00 9.381247E-02
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -17.875 -0.000 0.171 0.000 0.168 0.000 0.178 -0.000
|
|
-0.000 0.000 -4.808 0.000 -0.162 0.000 -0.164 -0.000 -0.154
|
|
|
|
chi0(G,G') at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 0.000 -0.000 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 592.8811 [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 -0.013 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
|
|
-0.000 0.000 -0.001 0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 0.0000 311.0640 [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 -0.047 -0.000 -0.001 0.000 -0.001 0.000 -0.001 -0.000
|
|
-0.000 0.000 -0.004 0.000 -0.001 0.000 -0.001 -0.000 -0.001
|
|
|
|
chi0(G,G') at the 6 th omega 0.0000 187.3318 [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 -0.130 -0.000 -0.002 0.000 -0.002 0.000 -0.001 -0.000
|
|
-0.000 0.000 -0.010 0.000 -0.003 0.000 -0.003 -0.000 -0.003
|
|
|
|
chi0(G,G') at the 7 th omega 0.0000 122.3238 [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 -0.299 -0.000 -0.004 0.000 -0.004 0.000 -0.003 -0.000
|
|
-0.000 0.000 -0.024 0.000 -0.007 0.000 -0.007 -0.000 -0.006
|
|
|
|
chi0(G,G') at the 8 th omega 0.0000 84.0524 [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 -0.612 -0.000 -0.007 0.000 -0.007 0.000 -0.006 -0.000
|
|
-0.000 0.000 -0.051 0.000 -0.014 0.000 -0.015 -0.000 -0.013
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 59.6851 [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 -1.145 -0.000 -0.010 0.000 -0.011 0.000 -0.008 -0.000
|
|
-0.000 0.000 -0.100 0.000 -0.027 0.000 -0.028 -0.000 -0.025
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 43.2649 [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 -1.984 -0.000 -0.011 0.000 -0.012 0.000 -0.009 -0.000
|
|
-0.000 0.000 -0.187 0.000 -0.048 0.000 -0.048 -0.000 -0.044
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -3.199 -0.000 -0.006 0.000 -0.007 0.000 -0.002 -0.000
|
|
-0.000 0.000 -0.336 0.000 -0.076 0.000 -0.077 -0.000 -0.071
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -4.819 -0.000 0.013 0.000 0.010 0.000 0.017 -0.000
|
|
-0.000 0.000 -0.577 0.000 -0.111 0.000 -0.112 -0.000 -0.105
|
|
|
|
chi0(G,G') at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -6.801 -0.000 0.046 0.000 0.043 0.000 0.052 -0.000
|
|
-0.000 0.000 -0.940 0.000 -0.143 0.000 -0.145 -0.000 -0.136
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 12.4061 [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 -9.030 -0.000 0.089 0.000 0.086 0.000 0.095 -0.000
|
|
-0.000 0.000 -1.438 0.000 -0.165 0.000 -0.167 -0.000 -0.158
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
|
|
|
|
2 0.000 -11.336 -0.000 0.127 0.000 0.124 0.000 0.134 -0.000
|
|
-0.000 0.000 -2.057 0.000 -0.172 0.000 -0.174 -0.000 -0.164
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
For q-point: 0.000010 0.000020 0.000030
|
|
dielectric constant = 30.7330
|
|
dielectric constant without local fields = 33.9571
|
|
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 55.69 [%]
|
|
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
|
|
0.033 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
|
|
0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
0.033 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
|
|
0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
|
|
|
|
|
|
Upper and lower wings at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 592.8811 [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 5 th omega 0.0000 311.0640 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.996 0.000 -0.000 -0.000 0.000 0.000 -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
|
|
0.996 0.000 -0.000 -0.000 0.000 0.000 -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 0.0000 187.3318 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.989 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
|
|
-0.000 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000
|
|
1 2 3 4 5 6 7 8 9
|
|
0.989 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000
|
|
-0.000 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000
|
|
|
|
|
|
Upper and lower wings at the 7 th omega 0.0000 122.3238 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.974 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
|
|
0.000 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
0.974 0.001 -0.001 -0.002 0.002 0.002 -0.002 -0.001 0.001
|
|
0.000 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001
|
|
|
|
|
|
Upper and lower wings at the 8 th omega 0.0000 84.0524 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.946 0.001 -0.001 -0.004 0.004 0.004 -0.004 -0.001 0.001
|
|
0.000 0.001 0.001 -0.004 -0.004 0.004 0.004 -0.001 -0.001
|
|
1 2 3 4 5 6 7 8 9
|
|
0.946 0.001 -0.001 -0.004 0.004 0.004 -0.004 -0.001 0.001
|
|
0.000 -0.001 -0.001 0.004 0.004 -0.004 -0.004 0.001 0.001
|
|
|
|
|
|
Upper and lower wings at the 9 th omega 0.0000 59.6851 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.899 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002
|
|
1 2 3 4 5 6 7 8 9
|
|
0.899 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002
|
|
0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002
|
|
|
|
|
|
Upper and lower wings at the 10 th omega 0.0000 43.2649 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.825 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.825 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.721 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
|
|
0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005
|
|
1 2 3 4 5 6 7 8 9
|
|
0.721 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005
|
|
0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005
|
|
|
|
|
|
Upper and lower wings at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.590 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
|
|
-0.000 0.007 0.007 -0.020 -0.020 0.020 0.020 -0.007 -0.007
|
|
1 2 3 4 5 6 7 8 9
|
|
0.590 0.007 -0.007 -0.020 0.020 0.020 -0.020 -0.007 0.007
|
|
-0.000 -0.007 -0.007 0.020 0.020 -0.020 -0.020 0.007 0.007
|
|
|
|
|
|
Upper and lower wings at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.447 0.008 -0.008 -0.023 0.023 0.023 -0.023 -0.008 0.008
|
|
-0.000 0.008 0.008 -0.023 -0.023 0.023 0.023 -0.008 -0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
0.447 0.008 -0.008 -0.023 0.023 0.023 -0.023 -0.008 0.008
|
|
-0.000 -0.008 -0.008 0.023 0.023 -0.023 -0.023 0.008 0.008
|
|
|
|
|
|
Upper and lower wings at the 14 th omega 0.0000 12.4061 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.313 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
|
|
0.000 0.008 0.008 -0.024 -0.024 0.024 0.024 -0.008 -0.008
|
|
1 2 3 4 5 6 7 8 9
|
|
0.313 0.008 -0.008 -0.024 0.024 0.024 -0.024 -0.008 0.008
|
|
0.000 -0.008 -0.008 0.024 0.024 -0.024 -0.024 0.008 0.008
|
|
|
|
|
|
Upper and lower wings at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.203 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
|
|
0.000 0.007 0.007 -0.022 -0.022 0.022 0.022 -0.007 -0.007
|
|
1 2 3 4 5 6 7 8 9
|
|
0.203 0.007 -0.007 -0.022 0.022 0.022 -0.022 -0.007 0.007
|
|
0.000 -0.007 -0.007 0.022 0.022 -0.022 -0.022 0.007 0.007
|
|
|
|
|
|
Upper and lower wings at the 16 th omega 0.0000 6.0533 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.125 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
|
|
0.000 0.006 0.006 -0.019 -0.019 0.019 0.019 -0.006 -0.006
|
|
1 2 3 4 5 6 7 8 9
|
|
0.125 0.006 -0.006 -0.019 0.019 0.019 -0.019 -0.006 0.006
|
|
0.000 -0.006 -0.006 0.019 0.019 -0.019 -0.019 0.006 0.006
|
|
|
|
|
|
Upper and lower wings at the 17 th omega 0.0000 3.9527 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.077 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
|
|
-0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005
|
|
1 2 3 4 5 6 7 8 9
|
|
0.077 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005
|
|
-0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005
|
|
|
|
|
|
Upper and lower wings at the 18 th omega 0.0000 2.3804 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.050 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
|
|
-0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.050 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004
|
|
-0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 19 th omega 0.0000 1.2489 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.038 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.038 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 20 th omega 0.0000 0.4992 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.033 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 0.004 0.004 -0.011 -0.011 0.011 0.011 -0.004 -0.004
|
|
1 2 3 4 5 6 7 8 9
|
|
0.033 0.004 -0.004 -0.011 0.011 0.011 -0.011 -0.004 0.004
|
|
-0.000 -0.004 -0.004 0.011 0.011 -0.011 -0.011 0.004 0.004
|
|
|
|
|
|
Upper and lower wings at the 21 th omega 0.0000 0.0938 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
0.033 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
|
|
0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003
|
|
1 2 3 4 5 6 7 8 9
|
|
0.033 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003
|
|
0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -18.686 -3.299 -0.900 -0.897 -3.301 -0.897 -3.299 -3.300 -0.900
|
|
0.000 -3.299 0.900 -0.897 3.301 -0.897 3.299 -3.300 0.900
|
|
|
|
2 -3.299 -15.071 0.000 0.226 0.000 0.226 0.000 0.134 0.000
|
|
3.299 0.000 -2.492 0.000 0.740 0.000 0.740 0.000 -0.387
|
|
|
|
chi0(G,G') at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 -0.002 0.000 -0.000 0.000 -0.000 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 592.8811 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.006 -0.001 -0.000 -0.000 -0.001 -0.000 -0.001 -0.001 -0.000
|
|
0.000 -0.001 0.000 -0.000 0.001 -0.000 0.001 -0.001 0.000
|
|
|
|
2 -0.001 -0.014 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
|
|
0.001 0.000 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 0.0000 311.0640 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.020 -0.005 -0.000 -0.000 -0.005 -0.000 -0.005 -0.005 -0.000
|
|
0.000 -0.005 0.000 -0.000 0.005 -0.000 0.005 -0.005 0.000
|
|
|
|
2 -0.005 -0.049 0.000 -0.000 0.000 -0.000 0.000 0.001 0.000
|
|
0.005 0.000 -0.003 0.000 -0.001 0.000 -0.001 0.000 -0.001
|
|
|
|
chi0(G,G') at the 6 th omega 0.0000 187.3318 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.056 -0.013 -0.001 -0.001 -0.013 -0.001 -0.013 -0.013 -0.001
|
|
0.000 -0.013 0.001 -0.001 0.013 -0.001 0.013 -0.013 0.001
|
|
|
|
2 -0.013 -0.133 0.000 -0.001 0.000 -0.001 0.000 0.003 0.000
|
|
0.013 0.000 -0.007 0.000 -0.004 0.000 -0.004 0.000 -0.002
|
|
|
|
chi0(G,G') at the 7 th omega 0.0000 122.3238 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.130 -0.030 -0.003 -0.002 -0.030 -0.002 -0.030 -0.030 -0.003
|
|
0.000 -0.030 0.003 -0.002 0.030 -0.002 0.030 -0.030 0.003
|
|
|
|
2 -0.030 -0.305 0.000 -0.002 0.000 -0.002 0.000 0.007 0.000
|
|
0.030 0.000 -0.017 0.000 -0.009 0.000 -0.009 0.000 -0.006
|
|
|
|
chi0(G,G') at the 8 th omega 0.0000 84.0524 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.271 -0.063 -0.006 -0.005 -0.063 -0.005 -0.063 -0.063 -0.006
|
|
0.000 -0.063 0.006 -0.005 0.063 -0.005 0.063 -0.063 0.006
|
|
|
|
2 -0.063 -0.618 0.000 -0.004 0.000 -0.003 0.000 0.014 0.000
|
|
0.063 0.000 -0.035 0.000 -0.017 0.000 -0.017 0.000 -0.012
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 59.6851 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.522 -0.119 -0.012 -0.012 -0.120 -0.012 -0.119 -0.119 -0.012
|
|
0.000 -0.119 0.012 -0.012 0.120 -0.012 0.119 -0.119 0.012
|
|
|
|
2 -0.119 -1.135 0.000 -0.006 0.000 -0.006 0.000 0.026 0.000
|
|
0.119 0.000 -0.069 0.000 -0.029 0.000 -0.029 0.000 -0.021
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 43.2649 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.948 -0.212 -0.026 -0.025 -0.213 -0.025 -0.212 -0.212 -0.026
|
|
0.000 -0.212 0.026 -0.025 0.213 -0.025 0.212 -0.212 0.026
|
|
|
|
2 -0.212 -1.916 0.000 -0.009 0.000 -0.008 0.000 0.044 0.000
|
|
0.212 0.000 -0.126 0.000 -0.045 0.000 -0.045 0.000 -0.036
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.637 -0.355 -0.055 -0.053 -0.356 -0.053 -0.355 -0.356 -0.055
|
|
0.000 -0.355 0.055 -0.053 0.356 -0.053 0.355 -0.356 0.055
|
|
|
|
2 -0.355 -2.991 0.000 -0.011 0.000 -0.011 0.000 0.070 0.000
|
|
0.355 0.000 -0.217 0.000 -0.059 0.000 -0.059 0.000 -0.055
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.695 -0.562 -0.112 -0.110 -0.563 -0.110 -0.562 -0.562 -0.112
|
|
0.000 -0.562 0.112 -0.110 0.563 -0.110 0.562 -0.562 0.112
|
|
|
|
2 -0.562 -4.345 0.000 -0.014 0.000 -0.013 0.000 0.107 0.000
|
|
0.562 0.000 -0.355 0.000 -0.066 0.000 -0.066 0.000 -0.072
|
|
|
|
chi0(G,G') at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.223 -0.838 -0.216 -0.214 -0.839 -0.214 -0.838 -0.838 -0.216
|
|
0.000 -0.838 0.216 -0.214 0.839 -0.214 0.838 -0.838 0.216
|
|
|
|
2 -0.838 -5.914 0.000 -0.019 0.000 -0.018 0.000 0.158 0.000
|
|
0.838 0.000 -0.545 0.000 -0.060 0.000 -0.060 0.000 -0.080
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 12.4061 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -6.274 -1.177 -0.383 -0.381 -1.179 -0.381 -1.177 -1.178 -0.383
|
|
0.000 -1.177 0.383 -0.381 1.179 -0.381 1.177 -1.178 0.383
|
|
|
|
2 -1.177 -7.602 0.000 -0.027 0.000 -0.027 0.000 0.226 0.000
|
|
1.177 0.000 -0.781 0.000 -0.037 0.000 -0.037 0.000 -0.068
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -8.781 -1.556 -0.608 -0.606 -1.557 -0.606 -1.555 -1.556 -0.609
|
|
0.000 -1.556 0.608 -0.606 1.557 -0.606 1.555 -1.556 0.609
|
|
|
|
2 -1.556 -9.300 0.000 -0.038 0.000 -0.038 0.000 0.309 0.000
|
|
1.556 0.000 -1.043 0.000 0.003 0.000 0.003 0.000 -0.037
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 71.12 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -14.888 -2.484 0.586 -2.262 -2.262 0.586 -2.484 -2.263 -2.263
|
|
0.000 -2.484 -0.586 -2.262 2.262 0.586 2.484 -2.263 2.263
|
|
|
|
2 -2.484 -15.170 -0.000 -0.174 -0.000 0.170 -0.000 -0.182 0.000
|
|
2.484 0.000 -3.117 0.000 0.143 0.000 0.422 -0.000 0.159
|
|
|
|
chi0(G,G') at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 -0.000 -0.000 -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 592.8811 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.003 -0.001 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000
|
|
0.000 -0.001 -0.000 -0.000 0.000 0.000 0.001 -0.000 0.000
|
|
|
|
2 -0.001 -0.014 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
|
|
0.001 0.000 -0.001 0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 0.0000 311.0640 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.010 -0.003 0.001 -0.002 -0.002 0.001 -0.003 -0.002 -0.002
|
|
0.000 -0.003 -0.001 -0.002 0.002 0.001 0.003 -0.002 0.002
|
|
|
|
2 -0.003 -0.050 -0.000 0.001 -0.000 -0.000 -0.000 0.000 0.000
|
|
0.003 0.000 -0.003 0.000 -0.002 0.000 -0.002 -0.000 -0.001
|
|
|
|
chi0(G,G') at the 6 th omega 0.0000 187.3318 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.028 -0.010 0.003 -0.004 -0.004 0.003 -0.010 -0.004 -0.004
|
|
0.000 -0.010 -0.003 -0.004 0.004 0.003 0.010 -0.004 0.004
|
|
|
|
2 -0.010 -0.135 -0.000 0.002 -0.000 -0.001 -0.000 0.001 0.000
|
|
0.010 0.000 -0.009 0.000 -0.004 0.000 -0.005 -0.000 -0.004
|
|
|
|
chi0(G,G') at the 7 th omega 0.0000 122.3238 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.066 -0.022 0.007 -0.010 -0.010 0.007 -0.022 -0.010 -0.010
|
|
0.000 -0.022 -0.007 -0.010 0.010 0.007 0.022 -0.010 0.010
|
|
|
|
2 -0.022 -0.310 -0.000 0.004 -0.000 -0.001 -0.000 0.003 0.000
|
|
0.022 0.000 -0.020 0.000 -0.010 0.000 -0.010 -0.000 -0.008
|
|
|
|
chi0(G,G') at the 8 th omega 0.0000 84.0524 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.139 -0.046 0.015 -0.021 -0.020 0.015 -0.046 -0.021 -0.021
|
|
0.000 -0.046 -0.015 -0.021 0.020 0.015 0.046 -0.021 0.021
|
|
|
|
2 -0.046 -0.629 -0.000 0.008 -0.000 -0.002 -0.000 0.007 0.000
|
|
0.046 0.000 -0.043 0.000 -0.019 0.000 -0.020 -0.000 -0.017
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 59.6851 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.271 -0.088 0.030 -0.040 -0.040 0.030 -0.088 -0.040 -0.041
|
|
0.000 -0.088 -0.030 -0.040 0.040 0.030 0.088 -0.040 0.041
|
|
|
|
2 -0.088 -1.159 -0.000 0.015 -0.000 -0.003 -0.000 0.013 0.000
|
|
0.088 0.000 -0.084 0.000 -0.034 0.000 -0.035 -0.000 -0.030
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 43.2649 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.501 -0.158 0.055 -0.075 -0.075 0.055 -0.158 -0.076 -0.076
|
|
0.000 -0.158 -0.055 -0.075 0.075 0.055 0.158 -0.076 0.076
|
|
|
|
2 -0.158 -1.963 -0.000 0.027 -0.000 -0.002 -0.000 0.024 0.000
|
|
0.158 0.000 -0.156 0.000 -0.054 0.000 -0.053 -0.000 -0.048
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.887 -0.269 0.095 -0.136 -0.136 0.095 -0.269 -0.136 -0.136
|
|
0.000 -0.269 -0.095 -0.136 0.135 0.095 0.269 -0.136 0.136
|
|
|
|
2 -0.269 -3.078 -0.000 0.045 -0.000 0.001 -0.000 0.040 0.000
|
|
0.269 0.000 -0.277 0.000 -0.076 0.000 -0.071 -0.000 -0.067
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.516 -0.435 0.156 -0.235 -0.235 0.156 -0.435 -0.236 -0.236
|
|
0.000 -0.435 -0.156 -0.235 0.235 0.156 0.435 -0.236 0.236
|
|
|
|
2 -0.435 -4.494 -0.000 0.069 -0.000 0.010 -0.000 0.063 0.000
|
|
0.435 0.000 -0.470 0.000 -0.091 0.000 -0.081 -0.000 -0.079
|
|
|
|
chi0(G,G') at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.495 -0.668 0.240 -0.393 -0.393 0.240 -0.668 -0.393 -0.394
|
|
0.000 -0.668 -0.240 -0.393 0.393 0.240 0.668 -0.393 0.394
|
|
|
|
2 -0.668 -6.149 -0.000 0.097 -0.000 0.021 -0.000 0.090 0.000
|
|
0.668 0.000 -0.755 0.000 -0.088 0.000 -0.071 -0.000 -0.075
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 12.4061 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.937 -0.972 0.340 -0.624 -0.624 0.340 -0.972 -0.625 -0.625
|
|
0.000 -0.972 -0.340 -0.624 0.624 0.340 0.972 -0.625 0.625
|
|
|
|
2 -0.972 -7.944 -0.000 0.123 -0.000 0.025 -0.000 0.116 0.000
|
|
0.972 0.000 -1.132 0.000 -0.059 0.000 -0.035 -0.000 -0.044
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.897 -1.334 0.437 -0.933 -0.932 0.437 -1.334 -0.933 -0.933
|
|
0.000 -1.334 -0.437 -0.933 0.932 0.437 1.334 -0.933 0.933
|
|
|
|
2 -1.334 -9.758 -0.000 0.140 -0.000 0.006 -0.000 0.132 0.000
|
|
1.334 0.000 -1.572 0.000 -0.002 0.000 0.031 -0.000 0.013
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 73.35 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -14.660 -1.875 -2.679 -1.873 -2.680 -1.875 -2.679 -2.159 3.299
|
|
0.000 -1.875 2.679 -1.873 2.680 -1.875 2.679 -2.159 -3.299
|
|
|
|
2 -1.875 -19.684 -0.000 0.602 0.000 0.610 0.000 0.476 -0.000
|
|
1.875 0.000 -2.570 -0.000 0.247 -0.000 0.246 0.000 -0.828
|
|
|
|
chi0(G,G') at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 -0.002 -0.000 -0.000 0.000 -0.000 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 592.8811 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.004 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001 -0.001 0.001
|
|
0.000 -0.000 0.001 -0.000 0.001 -0.000 0.001 -0.001 -0.001
|
|
|
|
2 -0.000 -0.013 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
|
|
0.000 0.000 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 0.0000 311.0640 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.015 -0.001 -0.003 -0.001 -0.003 -0.001 -0.003 -0.005 0.002
|
|
0.000 -0.001 0.003 -0.001 0.003 -0.001 0.003 -0.005 -0.002
|
|
|
|
2 -0.001 -0.046 -0.000 -0.001 0.000 -0.001 0.000 0.000 -0.000
|
|
0.001 0.000 -0.003 -0.000 -0.001 0.000 -0.001 0.000 -0.000
|
|
|
|
chi0(G,G') at the 6 th omega 0.0000 187.3318 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.042 -0.003 -0.009 -0.003 -0.009 -0.003 -0.009 -0.013 0.005
|
|
0.000 -0.003 0.009 -0.003 0.009 -0.003 0.009 -0.013 -0.005
|
|
|
|
2 -0.003 -0.126 -0.000 -0.003 0.000 -0.003 0.000 0.001 -0.000
|
|
0.003 0.000 -0.009 -0.000 -0.003 0.000 -0.003 0.000 -0.000
|
|
|
|
chi0(G,G') at the 7 th omega 0.0000 122.3238 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.098 -0.007 -0.022 -0.007 -0.022 -0.007 -0.022 -0.030 0.012
|
|
0.000 -0.007 0.022 -0.007 0.022 -0.007 0.022 -0.030 -0.012
|
|
|
|
2 -0.007 -0.291 -0.000 -0.007 0.000 -0.007 0.000 0.003 -0.000
|
|
0.007 0.000 -0.021 -0.000 -0.006 0.000 -0.006 0.000 -0.001
|
|
|
|
chi0(G,G') at the 8 th omega 0.0000 84.0524 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.206 -0.014 -0.045 -0.014 -0.045 -0.014 -0.045 -0.062 0.025
|
|
0.000 -0.014 0.045 -0.014 0.045 -0.014 0.045 -0.062 -0.025
|
|
|
|
2 -0.014 -0.596 -0.000 -0.014 0.000 -0.013 0.000 0.006 -0.000
|
|
0.014 0.000 -0.044 -0.000 -0.013 0.000 -0.013 0.000 -0.002
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 59.6851 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.399 -0.029 -0.086 -0.028 -0.086 -0.029 -0.086 -0.117 0.050
|
|
0.000 -0.029 0.086 -0.028 0.086 -0.029 0.086 -0.117 -0.050
|
|
|
|
2 -0.029 -1.118 -0.000 -0.024 0.000 -0.022 0.000 0.012 -0.000
|
|
0.029 0.000 -0.084 -0.000 -0.023 0.000 -0.024 0.000 -0.005
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 43.2649 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.731 -0.055 -0.156 -0.055 -0.156 -0.055 -0.156 -0.208 0.093
|
|
0.000 -0.055 0.156 -0.055 0.156 -0.055 0.156 -0.208 -0.093
|
|
|
|
2 -0.055 -1.943 -0.000 -0.036 0.000 -0.033 0.000 0.022 -0.000
|
|
0.055 0.000 -0.153 -0.000 -0.039 0.000 -0.039 0.000 -0.010
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.278 -0.103 -0.268 -0.103 -0.269 -0.103 -0.268 -0.347 0.169
|
|
0.000 -0.103 0.268 -0.103 0.269 -0.103 0.268 -0.347 -0.169
|
|
|
|
2 -0.103 -3.149 -0.000 -0.047 0.000 -0.044 0.000 0.036 -0.000
|
|
0.103 0.000 -0.260 -0.000 -0.058 0.000 -0.058 0.000 -0.022
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.137 -0.188 -0.438 -0.187 -0.438 -0.188 -0.438 -0.547 0.297
|
|
0.000 -0.188 0.438 -0.187 0.438 -0.188 0.438 -0.547 -0.297
|
|
|
|
2 -0.188 -4.775 -0.000 -0.054 0.000 -0.050 0.000 0.057 -0.000
|
|
0.188 0.000 -0.418 -0.000 -0.075 -0.000 -0.076 0.000 -0.046
|
|
|
|
chi0(G,G') at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.410 -0.329 -0.677 -0.328 -0.677 -0.329 -0.677 -0.813 0.506
|
|
0.000 -0.329 0.677 -0.328 0.677 -0.329 0.677 -0.813 -0.506
|
|
|
|
2 -0.329 -6.791 -0.000 -0.055 0.000 -0.049 0.000 0.085 -0.000
|
|
0.329 0.000 -0.629 -0.000 -0.081 -0.000 -0.082 0.000 -0.094
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 12.4061 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -5.156 -0.543 -0.985 -0.542 -0.985 -0.543 -0.985 -1.136 0.826
|
|
0.000 -0.543 0.985 -0.542 0.985 -0.543 0.985 -1.136 -0.826
|
|
|
|
2 -0.543 -9.098 -0.000 -0.050 0.000 -0.044 0.000 0.119 -0.000
|
|
0.543 0.000 -0.883 -0.000 -0.068 -0.000 -0.068 0.000 -0.178
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.306 -0.833 -1.340 -0.831 -1.340 -0.833 -1.340 -1.481 1.271
|
|
0.000 -0.833 1.340 -0.831 1.340 -0.833 1.340 -1.481 -1.271
|
|
|
|
2 -0.833 -11.533 -0.000 -0.038 0.000 -0.031 0.000 0.161 -0.000
|
|
0.833 0.000 -1.165 -0.000 -0.031 -0.000 -0.032 0.000 -0.308
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 72.03 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -19.540 -2.881 -1.221 -2.904 -2.353 -2.358 -2.901 -1.222 -2.882
|
|
0.000 -2.881 1.221 -2.904 2.353 -2.358 2.901 -1.222 2.882
|
|
|
|
2 -2.881 -12.525 -0.000 0.453 -0.000 0.601 -0.000 -0.192 0.000
|
|
2.881 0.000 -2.304 -0.000 0.246 0.000 0.370 -0.000 0.144
|
|
|
|
chi0(G,G') at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 -0.002 -0.000 0.000 -0.000 -0.000 -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 592.8811 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.007 -0.002 0.000 -0.001 -0.001 -0.001 -0.001 0.000 -0.002
|
|
0.000 -0.002 -0.000 -0.001 0.001 -0.001 0.001 0.000 0.002
|
|
|
|
2 -0.002 -0.012 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
|
|
0.002 0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 0.0000 311.0640 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.025 -0.006 0.000 -0.005 -0.003 -0.003 -0.005 0.000 -0.006
|
|
0.000 -0.006 -0.000 -0.005 0.003 -0.003 0.005 0.000 0.006
|
|
|
|
2 -0.006 -0.043 -0.000 0.001 -0.000 -0.000 -0.000 0.000 0.000
|
|
0.006 0.000 -0.002 -0.000 -0.001 0.000 -0.001 -0.000 -0.001
|
|
|
|
chi0(G,G') at the 6 th omega 0.0000 187.3318 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.069 -0.016 0.001 -0.013 -0.007 -0.007 -0.013 0.001 -0.016
|
|
0.000 -0.016 -0.001 -0.013 0.007 -0.007 0.013 0.001 0.016
|
|
|
|
2 -0.016 -0.118 -0.000 0.003 -0.000 -0.000 -0.000 0.000 0.000
|
|
0.016 0.000 -0.006 -0.000 -0.003 0.000 -0.003 -0.000 -0.003
|
|
|
|
chi0(G,G') at the 7 th omega 0.0000 122.3238 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.159 -0.036 0.002 -0.030 -0.017 -0.017 -0.030 0.002 -0.036
|
|
0.000 -0.036 -0.002 -0.030 0.017 -0.017 0.030 0.002 0.036
|
|
|
|
2 -0.036 -0.270 -0.000 0.006 -0.000 -0.001 -0.000 0.000 0.000
|
|
0.036 0.000 -0.014 -0.000 -0.007 0.000 -0.007 -0.000 -0.007
|
|
|
|
chi0(G,G') at the 8 th omega 0.0000 84.0524 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.331 -0.075 0.004 -0.063 -0.036 -0.037 -0.062 0.004 -0.075
|
|
0.000 -0.075 -0.004 -0.063 0.036 -0.037 0.062 0.004 0.075
|
|
|
|
2 -0.075 -0.546 -0.000 0.013 -0.000 -0.001 -0.000 0.001 0.000
|
|
0.075 0.000 -0.029 -0.000 -0.014 0.000 -0.014 -0.000 -0.015
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 59.6851 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.636 -0.142 0.007 -0.120 -0.070 -0.071 -0.119 0.007 -0.142
|
|
0.000 -0.142 -0.007 -0.120 0.070 -0.071 0.119 0.007 0.142
|
|
|
|
2 -0.142 -1.001 -0.000 0.024 -0.000 -0.001 -0.000 0.002 0.000
|
|
0.142 0.000 -0.057 -0.000 -0.025 0.000 -0.025 -0.000 -0.025
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 43.2649 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.147 -0.249 0.010 -0.213 -0.130 -0.132 -0.212 0.010 -0.249
|
|
0.000 -0.249 -0.010 -0.213 0.130 -0.132 0.212 0.010 0.249
|
|
|
|
2 -0.249 -1.683 -0.000 0.040 -0.000 -0.001 -0.000 0.004 0.000
|
|
0.249 0.000 -0.104 -0.000 -0.039 0.000 -0.038 -0.000 -0.038
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.956 -0.411 0.010 -0.359 -0.230 -0.233 -0.357 0.010 -0.411
|
|
0.000 -0.411 -0.010 -0.359 0.230 -0.233 0.357 0.010 0.411
|
|
|
|
2 -0.411 -2.617 -0.000 0.064 -0.000 0.003 -0.000 0.007 0.000
|
|
0.411 0.000 -0.181 -0.000 -0.053 0.000 -0.049 -0.000 -0.051
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.165 -0.636 -0.002 -0.568 -0.386 -0.389 -0.566 -0.002 -0.636
|
|
0.000 -0.636 0.002 -0.568 0.386 -0.389 0.566 -0.002 0.636
|
|
|
|
2 -0.636 -3.784 -0.000 0.099 -0.000 0.014 -0.000 0.012 0.000
|
|
0.636 0.000 -0.301 -0.000 -0.062 0.000 -0.055 -0.000 -0.059
|
|
|
|
chi0(G,G') at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -4.852 -0.926 -0.043 -0.847 -0.610 -0.614 -0.844 -0.044 -0.927
|
|
0.000 -0.926 0.043 -0.847 0.610 -0.614 0.844 -0.044 0.927
|
|
|
|
2 -0.926 -5.129 -0.000 0.148 -0.000 0.035 -0.000 0.017 0.000
|
|
0.926 0.000 -0.473 -0.000 -0.057 0.000 -0.049 -0.000 -0.059
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 12.4061 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -7.033 -1.273 -0.139 -1.186 -0.901 -0.906 -1.183 -0.140 -1.273
|
|
0.000 -1.273 0.139 -1.186 0.901 -0.906 1.183 -0.140 1.273
|
|
|
|
2 -1.273 -6.572 -0.000 0.215 -0.000 0.072 -0.000 0.019 0.000
|
|
1.273 0.000 -0.701 -0.000 -0.032 0.000 -0.027 -0.000 -0.047
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -9.622 -1.651 -0.312 -1.564 -1.235 -1.240 -1.561 -0.313 -1.652
|
|
0.000 -1.651 0.312 -1.564 1.235 -1.240 1.561 -0.313 1.652
|
|
|
|
2 -1.651 -8.025 -0.000 0.300 -0.000 0.129 -0.000 0.012 0.000
|
|
1.651 0.000 -0.977 -0.000 0.016 0.000 0.011 -0.000 -0.025
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 71.36 [%]
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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 -10.985 -2.287 0.043 0.044 -2.287 -2.287 0.043 0.044 -2.286
|
|
0.000 -2.287 -0.043 0.044 2.287 -2.287 -0.043 0.044 2.286
|
|
|
|
2 -2.287 -17.040 -0.000 -0.219 0.000 -0.131 -0.000 -0.218 0.000
|
|
2.287 0.000 -3.268 -0.000 0.234 0.000 -0.343 0.000 0.249
|
|
|
|
chi0(G,G') at the 2 th omega 0.00007892.9739 [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 0.00001483.3542 [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 0.000 0.000 -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 592.8811 [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 -0.001 -0.000 0.000 0.001 -0.001 -0.000 0.000 0.001
|
|
|
|
2 -0.001 -0.014 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
|
|
0.001 0.000 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000
|
|
|
|
chi0(G,G') at the 5 th omega 0.0000 311.0640 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.005 -0.002 0.001 0.001 -0.002 -0.002 0.001 0.001 -0.002
|
|
0.000 -0.002 -0.001 0.001 0.002 -0.002 -0.001 0.001 0.002
|
|
|
|
2 -0.002 -0.051 -0.000 -0.000 0.000 0.001 -0.000 -0.000 0.000
|
|
0.002 0.000 -0.004 -0.000 -0.002 0.000 -0.001 0.000 -0.001
|
|
|
|
chi0(G,G') at the 6 th omega 0.0000 187.3318 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.014 -0.005 0.001 0.001 -0.005 -0.005 0.001 0.001 -0.005
|
|
0.000 -0.005 -0.001 0.001 0.005 -0.005 -0.001 0.001 0.005
|
|
|
|
2 -0.005 -0.140 -0.000 -0.001 0.000 0.002 -0.000 -0.001 0.000
|
|
0.005 0.000 -0.010 -0.000 -0.004 0.000 -0.003 0.000 -0.004
|
|
|
|
chi0(G,G') at the 7 th omega 0.0000 122.3238 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.033 -0.012 0.003 0.003 -0.012 -0.012 0.003 0.003 -0.012
|
|
0.000 -0.012 -0.003 0.003 0.012 -0.012 -0.003 0.003 0.012
|
|
|
|
2 -0.012 -0.322 -0.000 -0.002 0.000 0.005 -0.000 -0.002 0.000
|
|
0.012 0.000 -0.023 -0.000 -0.010 0.000 -0.008 0.000 -0.009
|
|
|
|
chi0(G,G') at the 8 th omega 0.0000 84.0524 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.070 -0.025 0.007 0.007 -0.025 -0.025 0.007 0.007 -0.025
|
|
0.000 -0.025 -0.007 0.007 0.025 -0.025 -0.007 0.007 0.025
|
|
|
|
2 -0.025 -0.655 -0.000 -0.003 0.000 0.010 -0.000 -0.003 0.000
|
|
0.025 0.000 -0.049 -0.000 -0.020 0.000 -0.016 0.000 -0.018
|
|
|
|
chi0(G,G') at the 9 th omega 0.0000 59.6851 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.138 -0.049 0.013 0.013 -0.049 -0.049 0.013 0.013 -0.048
|
|
0.000 -0.049 -0.013 0.013 0.049 -0.049 -0.013 0.013 0.048
|
|
|
|
2 -0.049 -1.213 -0.000 -0.005 0.000 0.019 -0.000 -0.004 0.000
|
|
0.049 0.000 -0.096 -0.000 -0.036 0.000 -0.031 0.000 -0.031
|
|
|
|
chi0(G,G') at the 10 th omega 0.0000 43.2649 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.257 -0.089 0.023 0.023 -0.089 -0.089 0.023 0.023 -0.089
|
|
0.000 -0.089 -0.023 0.023 0.089 -0.089 -0.023 0.023 0.089
|
|
|
|
2 -0.089 -2.072 -0.000 -0.004 0.000 0.034 -0.000 -0.004 0.000
|
|
0.089 0.000 -0.178 -0.000 -0.057 0.000 -0.052 0.000 -0.051
|
|
|
|
chi0(G,G') at the 11 th omega 0.0000 31.7213 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.462 -0.155 0.039 0.039 -0.155 -0.155 0.039 0.039 -0.155
|
|
0.000 -0.155 -0.039 0.039 0.155 -0.155 -0.039 0.039 0.155
|
|
|
|
2 -0.155 -3.282 -0.000 0.001 0.000 0.057 -0.000 0.002 0.000
|
|
0.155 0.000 -0.315 -0.000 -0.081 0.000 -0.082 0.000 -0.072
|
|
|
|
chi0(G,G') at the 12 th omega 0.0000 23.3427 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -0.808 -0.260 0.059 0.060 -0.260 -0.260 0.059 0.060 -0.259
|
|
0.000 -0.260 -0.059 0.060 0.260 -0.260 -0.059 0.060 0.259
|
|
|
|
2 -0.260 -4.845 -0.000 0.013 0.000 0.087 -0.000 0.014 0.000
|
|
0.260 0.000 -0.531 -0.000 -0.098 0.000 -0.114 0.000 -0.087
|
|
|
|
chi0(G,G') at the 13 th omega 0.0000 17.1146 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -1.377 -0.419 0.082 0.083 -0.419 -0.419 0.082 0.083 -0.418
|
|
0.000 -0.419 -0.082 0.083 0.419 -0.419 -0.082 0.083 0.418
|
|
|
|
2 -0.419 -6.700 -0.000 0.030 0.000 0.120 -0.000 0.031 0.000
|
|
0.419 0.000 -0.843 -0.000 -0.098 0.000 -0.139 0.000 -0.085
|
|
|
|
chi0(G,G') at the 14 th omega 0.0000 12.4061 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -2.284 -0.647 0.099 0.099 -0.647 -0.647 0.099 0.099 -0.646
|
|
0.000 -0.647 -0.099 0.099 0.647 -0.647 -0.099 0.099 0.646
|
|
|
|
2 -0.647 -8.738 -0.000 0.041 0.000 0.144 -0.000 0.042 0.000
|
|
0.647 0.000 -1.245 -0.000 -0.069 0.000 -0.145 0.000 -0.055
|
|
|
|
chi0(G,G') at the 15 th omega 0.0000 8.8095 [eV]
|
|
1 2 3 4 5 6 7 8 9
|
|
1 -3.644 -0.954 0.098 0.098 -0.953 -0.954 0.098 0.098 -0.953
|
|
0.000 -0.954 -0.098 0.098 0.953 -0.954 -0.098 0.098 0.953
|
|
|
|
2 -0.954 -10.816 -0.000 0.030 0.000 0.144 -0.000 0.032 0.000
|
|
0.954 0.000 -1.702 -0.000 -0.007 0.000 -0.130 0.000 0.007
|
|
|
|
No. of calculated frequencies > 15, stop printing
|
|
Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 78.02 [%]
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
setup_sigma : calculating Sigma(iw) at imaginary frequencies [eV] (Fermi Level set to 0)
|
|
|
|
0.000 0.000
|
|
0.000 4.444
|
|
0.000 8.889
|
|
0.000 13.333
|
|
0.000 17.778
|
|
0.000 22.222
|
|
0.000 26.667
|
|
0.000 31.111
|
|
0.000 35.556
|
|
0.000 40.000
|
|
==== 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 = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.030004
|
|
r_s = 1.9964
|
|
omega_plasma = 16.7088 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4723 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.3968 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
ANALYTIC CONTINUATION
|
|
number of plane-waves for SigmaX 59
|
|
number of plane-waves for SigmaC and W 59
|
|
number of plane-waves for wavefunctions 531
|
|
number of bands 25
|
|
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 10
|
|
max omega for Sigma on imag axis [eV] 40.00
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 59
|
|
dimension of the eps^-1 matrix used 59
|
|
number of plane-waves for wavefunctions 531
|
|
number of bands 25
|
|
number of q-points in IBZ 6
|
|
number of frequencies 21
|
|
number of real frequencies 1
|
|
number of imag frequencies 20
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.472
|
|
QP_gap : 3.040
|
|
Delta_QP_KS: 0.568
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -12.526 -10.428 -17.551 8.964 0.429 -1.008 -9.232 1.196 -11.330
|
|
1 0.000 0.000 0.000 -2.661 0.172 0.802 -0.978 -0.978 -0.978
|
|
2 -0.198 -11.234 -13.145 1.906 0.782 -0.279 -11.238 -0.004 -0.203
|
|
2 0.000 0.000 0.000 -0.004 0.016 0.027 -0.003 -0.003 -0.003
|
|
3 -0.198 -11.234 -13.145 1.906 0.782 -0.279 -11.238 -0.004 -0.203
|
|
3 0.000 0.000 0.000 -0.004 0.016 0.027 -0.003 -0.003 -0.003
|
|
4 -0.198 -11.234 -13.145 1.906 0.782 -0.279 -11.238 -0.004 -0.203
|
|
4 0.000 0.000 0.000 -0.004 0.016 0.027 -0.003 -0.003 -0.003
|
|
5 2.274 -10.005 -5.495 -3.781 0.784 -0.271 -9.442 0.563 2.837
|
|
5 0.000 0.000 0.000 0.100 0.041 0.066 0.110 0.110 0.110
|
|
6 2.274 -10.005 -5.495 -3.781 0.784 -0.271 -9.442 0.563 2.837
|
|
6 0.000 0.000 0.000 0.100 0.041 0.066 0.110 0.110 0.110
|
|
7 2.274 -10.005 -5.495 -3.781 0.784 -0.271 -9.442 0.563 2.837
|
|
7 0.000 0.000 0.000 0.100 0.041 0.066 0.110 0.110 0.110
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 3, }
|
|
kpoint : [ 0.500, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.382
|
|
QP_gap : 3.911
|
|
Delta_QP_KS: 0.529
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -8.253 -10.766 -16.038 6.269 0.538 -0.857 -10.215 0.551 -7.702
|
|
1 0.000 0.000 0.000 -0.020 -0.019 -0.067 -0.028 -0.028 -0.028
|
|
2 -8.253 -10.766 -16.038 6.269 0.538 -0.857 -10.215 0.551 -7.702
|
|
2 0.000 0.000 0.000 -0.020 -0.019 -0.067 -0.028 -0.028 -0.028
|
|
3 -3.184 -10.543 -13.510 2.673 0.780 -0.282 -10.772 -0.229 -3.413
|
|
3 0.000 0.000 0.000 0.083 -0.006 -0.010 0.066 0.066 0.066
|
|
4 -3.184 -10.543 -13.510 2.673 0.780 -0.282 -10.772 -0.229 -3.413
|
|
4 0.000 0.000 0.000 0.083 -0.006 -0.010 0.066 0.066 0.066
|
|
5 0.198 -9.082 -5.033 -3.601 0.677 -0.471 -8.783 0.300 0.498
|
|
5 0.000 0.000 0.000 0.018 0.045 0.097 0.034 0.034 0.034
|
|
6 0.198 -9.082 -5.033 -3.601 0.677 -0.471 -8.783 0.300 0.498
|
|
6 0.000 0.000 0.000 0.018 0.045 0.097 0.034 0.034 0.034
|
|
7 10.143 -10.427 -3.577 -6.215 0.692 -0.443 -9.995 0.432 10.575
|
|
7 0.000 0.000 0.000 0.172 0.019 0.040 0.129 0.129 0.129
|
|
8 10.143 -10.427 -3.577 -6.215 0.692 -0.443 -9.995 0.432 10.575
|
|
8 0.000 0.000 0.000 0.172 0.019 0.040 0.129 0.129 0.129
|
|
...
|
|
|
|
|
|
================================================================================
|
|
== DATASET 4 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 4, }
|
|
dimensions: {natom: 2, nkpt: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 544, }
|
|
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
|
|
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
|
|
meta: {optdriver: 4, gwcalctyp: 1, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
LDA: new Teter (4/93) with spin-polarized option - ixc=1
|
|
Citation for XC functional:
|
|
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
|
|
|
|
SIGMA: Calculation of the GW corrections
|
|
|
|
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
|
|
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
|
|
.Using double precision arithmetic ; gwpc = 8
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761
|
|
R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761
|
|
R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761
|
|
Unit cell volume ucvol= 2.6663072E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
setup_sigma : calculating Sigma(iw) at imaginary frequencies [eV] (Fermi Level set to 0)
|
|
|
|
0.000 0.000
|
|
0.000 4.444
|
|
0.000 8.889
|
|
0.000 13.333
|
|
0.000 17.778
|
|
0.000 22.222
|
|
0.000 26.667
|
|
0.000 31.111
|
|
0.000 35.556
|
|
0.000 40.000
|
|
==== 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 = 20x 20x 20
|
|
total number of points = 8000
|
|
|
|
Number of electrons calculated from density = 8.0000; Expected = 8.0000
|
|
average of density, n = 0.030004
|
|
r_s = 1.9964
|
|
omega_plasma = 16.7088 [eV]
|
|
|
|
|
|
=== KS Band Gaps ===
|
|
>>>> For spin 1
|
|
Minimum direct gap = 2.4723 [eV], located at k-point : 0.0000 0.0000 0.0000
|
|
Fundamental gap = 0.3968 [eV], Top of valence bands at : 0.0000 0.0000 0.0000
|
|
Bottom of conduction at : 0.5000 0.5000 0.0000
|
|
SIGMA fundamental parameters:
|
|
ANALYTIC CONTINUATION
|
|
number of plane-waves for SigmaX 59
|
|
number of plane-waves for SigmaC and W 59
|
|
number of plane-waves for wavefunctions 531
|
|
number of bands 25
|
|
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 50
|
|
max omega for Sigma on real axis [eV] 5.00
|
|
zcut for avoiding poles [eV] 0.10
|
|
number of imaginary frequencies for Sigma 10
|
|
max omega for Sigma on imag axis [eV] 40.00
|
|
|
|
EPSILON^-1 parameters (SCR file):
|
|
dimension of the eps^-1 matrix on file 59
|
|
dimension of the eps^-1 matrix used 59
|
|
number of plane-waves for wavefunctions 531
|
|
number of bands 25
|
|
number of q-points in IBZ 6
|
|
number of frequencies 21
|
|
number of real frequencies 1
|
|
number of imag frequencies 20
|
|
|
|
matrix elements of self-energy operator (all in [eV])
|
|
|
|
Perturbative Calculation
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 4, }
|
|
kpoint : [ 0.000, 0.000, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 2.472
|
|
QP_gap : 3.046
|
|
Delta_QP_KS: 0.573
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -12.526 -10.428 -17.551 8.968 0.429 -1.009 -9.231 1.197 -11.329
|
|
1 0.000 0.000 0.000 -2.660 0.171 0.802 -0.977 -0.977 -0.977
|
|
2 -0.198 -11.234 -13.145 1.912 0.781 -0.279 -11.234 0.000 -0.198
|
|
2 0.000 0.000 0.000 -0.004 0.017 0.028 -0.003 -0.003 -0.003
|
|
3 -0.198 -11.234 -13.145 1.912 0.781 -0.279 -11.234 0.000 -0.198
|
|
3 0.000 0.000 0.000 -0.004 0.017 0.028 -0.003 -0.003 -0.003
|
|
4 -0.198 -11.234 -13.145 1.912 0.781 -0.279 -11.234 0.000 -0.198
|
|
4 0.000 0.000 0.000 -0.004 0.017 0.028 -0.003 -0.003 -0.003
|
|
5 2.274 -10.005 -5.495 -3.768 0.785 -0.271 -9.432 0.574 2.848
|
|
5 0.000 0.000 0.000 0.100 0.041 0.066 0.110 0.110 0.110
|
|
6 2.274 -10.005 -5.495 -3.768 0.785 -0.271 -9.432 0.574 2.848
|
|
6 0.000 0.000 0.000 0.100 0.041 0.066 0.110 0.110 0.110
|
|
7 2.274 -10.005 -5.495 -3.768 0.785 -0.271 -9.432 0.574 2.848
|
|
7 0.000 0.000 0.000 0.100 0.041 0.066 0.110 0.110 0.110
|
|
...
|
|
|
|
|
|
--- !SelfEnergy_ee
|
|
iteration_state: {dtset: 4, }
|
|
kpoint : [ 0.500, 0.500, 0.000, ]
|
|
spin : 1
|
|
KS_gap : 3.382
|
|
QP_gap : 3.917
|
|
Delta_QP_KS: 0.535
|
|
data: !SigmaeeData |
|
|
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
|
|
1 -8.253 -10.766 -16.038 6.275 0.538 -0.857 -10.212 0.554 -7.699
|
|
1 0.000 0.000 0.000 -0.019 -0.019 -0.067 -0.028 -0.028 -0.028
|
|
2 -8.253 -10.766 -16.038 6.275 0.538 -0.857 -10.212 0.554 -7.699
|
|
2 0.000 0.000 0.000 -0.019 -0.019 -0.067 -0.028 -0.028 -0.028
|
|
3 -3.184 -10.543 -13.510 2.680 0.780 -0.282 -10.766 -0.223 -3.407
|
|
3 0.000 0.000 0.000 0.083 -0.006 -0.010 0.066 0.066 0.066
|
|
4 -3.184 -10.543 -13.510 2.680 0.780 -0.282 -10.766 -0.223 -3.407
|
|
4 0.000 0.000 0.000 0.083 -0.006 -0.010 0.066 0.066 0.066
|
|
5 0.198 -9.082 -5.033 -3.582 0.678 -0.469 -8.770 0.312 0.511
|
|
5 0.000 0.000 0.000 0.018 0.045 0.098 0.035 0.035 0.035
|
|
6 0.198 -9.082 -5.033 -3.582 0.678 -0.469 -8.770 0.312 0.511
|
|
6 0.000 0.000 0.000 0.018 0.045 0.098 0.035 0.035 0.035
|
|
7 10.143 -10.427 -3.577 -6.199 0.693 -0.442 -9.983 0.443 10.586
|
|
7 0.000 0.000 0.000 0.171 0.019 0.040 0.129 0.129 0.129
|
|
8 10.143 -10.427 -3.577 -6.199 0.693 -0.442 -9.983 0.443 10.586
|
|
8 0.000 0.000 0.000 0.171 0.019 0.040 0.129 0.129 0.129
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr
|
|
amu 2.80855000E+01
|
|
bdgw 1 7 1 7
|
|
diemac 1.20000000E+01
|
|
ecut 1.20000000E+01 Hartree
|
|
ecuteps 3.00000000E+00 Hartree
|
|
ecutsigx 3.00000000E+00 Hartree
|
|
ecutwfn 1.20000000E+01 Hartree
|
|
etotal1 -8.6047143133E+00
|
|
etotal2 0.0000000000E+00
|
|
etotal3 0.0000000000E+00
|
|
etotal4 0.0000000000E+00
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
- fftalg 512
|
|
freqspmax1 0.00000000E+00 Hartree
|
|
freqspmax2 0.00000000E+00 Hartree
|
|
freqspmax3 0.00000000E+00 Hartree
|
|
freqspmax4 1.83746627E-01 Hartree
|
|
freqspmin1 -0.00000000E+00 Hartree
|
|
freqspmin2 -0.00000000E+00 Hartree
|
|
freqspmin3 -0.00000000E+00 Hartree
|
|
freqspmin4 -1.83746627E-01 Hartree
|
|
getscr1 0
|
|
getscr2 0
|
|
getscr3 2
|
|
getscr4 2
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
getwfk4 1
|
|
gwaclowrank1 0
|
|
gwaclowrank2 0
|
|
gwaclowrank3 0
|
|
gwaclowrank4 30
|
|
gwcalctyp 1
|
|
inclvkb1 2
|
|
inclvkb2 0
|
|
inclvkb3 2
|
|
inclvkb4 2
|
|
istwfk 0 0 1 0 1 1
|
|
jdtset 1 2 3 4
|
|
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
|
|
kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.04340000E+01
|
|
P mkmem 6
|
|
natom 2
|
|
nband1 55
|
|
nband2 25
|
|
nband3 25
|
|
nband4 25
|
|
nbdbuf1 5
|
|
nbdbuf2 0
|
|
nbdbuf3 0
|
|
nbdbuf4 0
|
|
ndtset 4
|
|
nfreqim1 -1
|
|
nfreqim2 20
|
|
nfreqim3 -1
|
|
nfreqim4 -1
|
|
nfreqsp1 0
|
|
nfreqsp2 0
|
|
nfreqsp3 0
|
|
nfreqsp4 50
|
|
ngfft 24 24 24
|
|
nkpt 6
|
|
nkptgw 2
|
|
nomegasi1 12
|
|
nomegasi2 12
|
|
nomegasi3 10
|
|
nomegasi4 10
|
|
npweps1 0
|
|
npweps2 59
|
|
npweps3 59
|
|
npweps4 59
|
|
npwsigx1 0
|
|
npwsigx2 59
|
|
npwsigx3 59
|
|
npwsigx4 59
|
|
npwwfn1 0
|
|
npwwfn2 531
|
|
npwwfn3 531
|
|
npwwfn4 531
|
|
nstep 500
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
occ4 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000
|
|
omegasimax1 1.83746627E+00 Hartree
|
|
omegasimax2 1.83746627E+00 Hartree
|
|
omegasimax3 1.46997302E+00 Hartree
|
|
omegasimax4 1.46997302E+00 Hartree
|
|
optdriver1 0
|
|
optdriver2 3
|
|
optdriver3 4
|
|
optdriver4 4
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 227
|
|
strten1 5.1212449631E-05 5.1212449631E-05 5.1212449631E-05
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
|
|
tolwfr1 1.00000000E-10
|
|
tolwfr2 0.00000000E+00
|
|
tolwfr3 0.00000000E+00
|
|
tolwfr4 0.00000000E+00
|
|
typat 1 1
|
|
wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.3516508850E+00 1.3516508850E+00 1.3516508850E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5542500000E+00 2.5542500000E+00 2.5542500000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 14.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [3] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 7.1 wall= 7.1
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 7 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 7.1 wall= 7.1
|