mirror of https://github.com/abinit/abinit.git
493 lines
28 KiB
Plaintext
493 lines
28 KiB
Plaintext
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.Version 10.1.4.5 of MRGSCR, 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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MRGSCR 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 : Sat 14 Sep 2024.
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- ( at 06h44 )
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->> Enter the number of files to merge:
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->> Enter the prefix for the final output file:
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->> Enter the name for the partial screening file no. 1
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->> Enter the name for the partial screening file no. 2
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->> Enter the name for the partial screening file no. 3
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CHI0 file: chi0 , calculated using inclvkb = 2
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Identifier 1
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Kxc kernel 0
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Treatment of q-->0 limit 2
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headform 80
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fform 1003
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gwcalctyp 0
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Number of components 1 1
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Number of q-points 1
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Number of q-directions 1
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Number of frequencies 2
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Number of bands used 10
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Dimension of matrix 27
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Number of planewaves used 169
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Spectral method 0
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Test_type 0
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Time-ordering 1
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Scissor Energy 0.000000E+00
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Spectral smearing 1.000000E-01
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Complex Imaginary Shift 3.674933E-03
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q-points [r.l.u.]:
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1 0.000010 0.000020 0.000030
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Frequencies used [eV]:
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1 0.00 0.00
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2 0.00 16.50
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CHI0 file: chi0
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Identifier 1
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Kxc kernel 0
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Treatment of q-->0 limit 2
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headform 80
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fform 1003
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gwcalctyp 0
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Number of components 1 1
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Number of q-points 2
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Number of q-directions 1
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Number of frequencies 2
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Number of bands used 10
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Dimension of matrix 27
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Number of planewaves used 169
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Spectral method 0
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Test_type 0
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Time-ordering 1
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Scissor Energy 0.000000E+00
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Spectral smearing 1.000000E-01
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Complex Imaginary Shift 3.674933E-03
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q-points [r.l.u.]:
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1 -0.250000 0.000000 0.250000
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2 0.000000 0.500000 0.500000
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Frequencies used [eV]:
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1 0.00 0.00
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2 0.00 16.50
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CHI0 file: chi0
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Identifier 1
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Kxc kernel 0
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Treatment of q-->0 limit 2
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headform 80
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fform 1003
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gwcalctyp 0
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Number of components 1 1
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Number of q-points 3
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Number of q-directions 1
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Number of frequencies 2
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Number of bands used 10
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Dimension of matrix 27
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Number of planewaves used 169
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Spectral method 0
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Test_type 0
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Time-ordering 1
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Scissor Energy 0.000000E+00
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Spectral smearing 1.000000E-01
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Complex Imaginary Shift 3.674933E-03
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q-points [r.l.u.]:
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1 0.500000 0.000000 0.000000
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2 -0.250000 0.000000 -0.250000
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3 -0.250000 0.500000 0.250000
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Frequencies used [eV]:
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1 0.00 0.00
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2 0.00 16.50
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Do you want to merge q-points (= 1) ?
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or do you want to merge frequencies (= 2) ?
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1 => merging q-points
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================================================================================
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- hdr_check: checking restart file header for consistency -
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current calculation restart file
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------------------- ------------
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calculation expects a polariz | input file contains a polariz
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. ABINIT code version 10.1.4.5 | ABINIT code version 10.1.4.5
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. date 20240914 bantot 20 natom 2 | date 20240914 bantot 20 natom 2
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nkpt 2 nsym 48 ngfft 16, 16, 16 | nkpt 2 nsym 48 ngfft 16, 16, 16
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ntypat 1 ecut_eff 6.0000000 | ntypat 1 ecut_eff 6.0000000
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usepaw 0 | usepaw 0
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usewvl 0 | usewvl 0
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rprimd: | rprimd:
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0.0000000 5.1250000 5.1250000 | 0.0000000 5.1250000 5.1250000
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5.1250000 0.0000000 5.1250000 | 5.1250000 0.0000000 5.1250000
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5.1250000 5.1250000 0.0000000 | 5.1250000 5.1250000 0.0000000
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nband: | nband:
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10 10 | 10 10
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symafm: | symafm:
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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symrel: | symrel:
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1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
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-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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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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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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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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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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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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-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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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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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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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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-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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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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-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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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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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 -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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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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-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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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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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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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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-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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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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1 -1 0 1 0 -1 1 0 0 | 1 -1 0 1 0 -1 1 0 0
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typat: | typat:
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1 1 | 1 1
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so_psp : | so_psp :
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1 | 1
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istwfk: | istwfk:
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1 1 | 1 1
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kpt: | kpt:
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-0.2500000 0.5000000 0.0000000 | -0.2500000 0.5000000 0.0000000
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-0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000
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wtk: | wtk:
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0.750 0.250 | 0.750 0.250
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occ: | occ:
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2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0
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0.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 0.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0
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0.0 0.0 | 0.0 0.0
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tnons: | tnons:
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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znucl: | znucl:
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14.00 | 14.00
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pseudopotential atom type 1: | pseudopotential atom type 1:
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pspso 0 pspxc 1 | pspso 0 pspxc 1
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pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0
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xred: | xred:
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0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
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0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
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================================================================================
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================================================================================
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- hdr_check: checking restart file header for consistency -
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current calculation restart file
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------------------- ------------
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calculation expects a polariz | input file contains a polariz
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. ABINIT code version 10.1.4.5 | ABINIT code version 10.1.4.5
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. date 20240914 bantot 20 natom 2 | date 20240914 bantot 20 natom 2
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nkpt 2 nsym 48 ngfft 16, 16, 16 | nkpt 2 nsym 48 ngfft 16, 16, 16
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ntypat 1 ecut_eff 6.0000000 | ntypat 1 ecut_eff 6.0000000
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usepaw 0 | usepaw 0
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usewvl 0 | usewvl 0
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rprimd: | rprimd:
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0.0000000 5.1250000 5.1250000 | 0.0000000 5.1250000 5.1250000
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5.1250000 0.0000000 5.1250000 | 5.1250000 0.0000000 5.1250000
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5.1250000 5.1250000 0.0000000 | 5.1250000 5.1250000 0.0000000
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nband: | nband:
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10 10 | 10 10
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symafm: | symafm:
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1
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symrel: | symrel:
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1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
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-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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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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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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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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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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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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-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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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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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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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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-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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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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-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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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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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 -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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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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-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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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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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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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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-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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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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1 -1 0 1 0 -1 1 0 0 | 1 -1 0 1 0 -1 1 0 0
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typat: | typat:
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1 1 | 1 1
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so_psp : | so_psp :
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1 | 1
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istwfk: | istwfk:
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1 1 | 1 1
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kpt: | kpt:
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-0.2500000 0.5000000 0.0000000 | -0.2500000 0.5000000 0.0000000
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-0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000
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wtk: | wtk:
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0.750 0.250 | 0.750 0.250
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occ: | occ:
|
|
2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0
|
|
0.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 0.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0
|
|
0.0 0.0 | 0.0 0.0
|
|
tnons: | tnons:
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
znucl: | znucl:
|
|
14.00 | 14.00
|
|
pseudopotential atom type 1: | pseudopotential atom type 1:
|
|
pspso 0 pspxc 1 | pspso 0 pspxc 1
|
|
pspdat 940714 pspcod 1 zion 4.0 | pspdat 940714 pspcod 1 zion 4.0
|
|
xred: | xred:
|
|
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000
|
|
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000
|
|
================================================================================
|
|
==== Header of the final file ====
|
|
CHI0 file: chi0 , calculated using inclvkb = 2
|
|
|
|
Identifier 1
|
|
Kxc kernel 0
|
|
Treatment of q-->0 limit 2
|
|
headform 80
|
|
fform 1003
|
|
gwcalctyp 0
|
|
Number of components 1 1
|
|
Number of q-points 6
|
|
Number of q-directions 1
|
|
Number of frequencies 2
|
|
Number of bands used 10
|
|
Dimension of matrix 27
|
|
Number of planewaves used 169
|
|
Spectral method 0
|
|
Test_type 0
|
|
Time-ordering 1
|
|
Scissor Energy 0.000000E+00
|
|
Spectral smearing 1.000000E-01
|
|
Complex Imaginary Shift 3.674933E-03
|
|
|
|
q-points [r.l.u.]:
|
|
1 0.000010 0.000020 0.000030
|
|
2 -0.250000 0.000000 0.250000
|
|
3 0.000000 0.500000 0.500000
|
|
4 0.500000 0.000000 0.000000
|
|
5 -0.250000 0.000000 -0.250000
|
|
6 -0.250000 0.500000 0.250000
|
|
|
|
Frequencies used [eV]:
|
|
1 0.00 0.00
|
|
2 0.00 16.50
|
|
. q-point: 0.000010 0.000020 0.000030 will be taken from t87o_DS2_SUS
|
|
. q-point: -0.250000 0.000000 0.250000 will be taken from t87o_DS3_SUS
|
|
. q-point: 0.000000 0.500000 0.500000 will be taken from t87o_DS3_SUS
|
|
. q-point: 0.500000 0.000000 0.000000 will be taken from t87o_DS4_SUS
|
|
. q-point: -0.250000 0.000000 -0.250000 will be taken from t87o_DS4_SUS
|
|
. q-point: -0.250000 0.500000 0.250000 will be taken from t87o_DS4_SUS
|
|
|
|
==== Files have been merged successfully ===
|
|
|
|
|
|
Checking if the list of q-points is complete.
|
|
|
|
==== K-mesh for the wavefunctions ====
|
|
Number of points in the irreducible wedge : 2
|
|
Reduced coordinates and weights :
|
|
|
|
1) -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.75000
|
|
2) -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.25000
|
|
|
|
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 0.00000000E+00 0.00000000E+00 0.12500
|
|
3) -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.37500
|
|
4) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.18750
|
|
5) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750
|
|
6) 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.09375
|
|
|
|
Together with 48 symmetry operations and time-reversal symmetry
|
|
yields 32 points in the full Brillouin Zone.
|
|
|
|
|
|
|
|
.File t91o_SUS contains a complete list of q-points
|
|
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
|