mirror of https://github.com/abinit/abinit.git
292 lines
11 KiB
Plaintext
292 lines
11 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 06h47 )
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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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SCR file: epsilon^-1 , calculated using inclvkb = 2
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TESTPARTICLE RPA
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Identifier 4
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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 1004
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gwcalctyp 2
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Number of components 1 1
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Number of q-points 8
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Number of q-directions 1
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Number of frequencies 26
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Number of bands used 50
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Dimension of matrix 27
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Number of planewaves used 331
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Spectral method 1
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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 0.000000 0.000000 0.000000
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2 0.250000 0.000000 0.000000
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3 0.500000 0.000000 0.000000
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4 0.250000 0.250000 0.000000
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5 0.500000 0.250000 0.000000
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6 -0.250000 0.250000 0.000000
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7 0.500000 0.500000 0.000000
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8 -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 1.00 0.00
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3 2.00 0.00
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4 3.00 0.00
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5 4.00 0.00
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6 5.00 0.00
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7 6.00 0.00
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8 7.00 0.00
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9 8.00 0.00
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10 9.00 0.00
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11 10.00 0.00
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12 11.00 0.00
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13 12.00 0.00
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14 13.00 0.00
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15 14.00 0.00
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16 15.00 0.00
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17 16.00 0.00
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18 17.00 0.00
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19 18.00 0.00
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20 19.00 0.00
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21 20.00 0.00
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22 0.00 5.00
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23 0.00 12.93
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24 0.00 25.52
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25 0.00 45.51
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26 0.00 77.24
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SCR file: epsilon^-1 , calculated using inclvkb = 2
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TESTPARTICLE RPA
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Identifier 4
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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 1004
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gwcalctyp 2
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Number of components 1 1
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Number of q-points 8
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Number of q-directions 1
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Number of frequencies 11
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Number of bands used 50
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Dimension of matrix 27
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Number of planewaves used 331
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Spectral method 1
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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 0.000000 0.000000 0.000000
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2 0.250000 0.000000 0.000000
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3 0.500000 0.000000 0.000000
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4 0.250000 0.250000 0.000000
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5 0.500000 0.250000 0.000000
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6 -0.250000 0.250000 0.000000
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7 0.500000 0.500000 0.000000
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8 -0.250000 0.500000 0.250000
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Frequencies used [eV]:
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1 21.00 0.00
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2 22.00 0.00
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3 23.00 0.00
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4 24.00 0.00
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5 25.00 0.00
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6 26.00 0.00
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7 27.00 0.00
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8 28.00 0.00
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9 29.00 0.00
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10 30.00 0.00
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11 31.00 0.00
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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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2 => merging frequency grids
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Enter freqremax [eV] for the merged file (Enter 0 to use all freq. found):
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Found real frequency: 0.000000E+00 [eV], number: 1, in file: 1 local index: 1
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Found real frequency: 1.000000E+00 [eV], number: 2, in file: 1 local index: 2
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Found real frequency: 2.000000E+00 [eV], number: 3, in file: 1 local index: 3
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Found real frequency: 3.000000E+00 [eV], number: 4, in file: 1 local index: 4
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Found real frequency: 4.000000E+00 [eV], number: 5, in file: 1 local index: 5
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Found real frequency: 5.000000E+00 [eV], number: 6, in file: 1 local index: 6
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Found real frequency: 6.000000E+00 [eV], number: 7, in file: 1 local index: 7
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Found real frequency: 7.000000E+00 [eV], number: 8, in file: 1 local index: 8
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Found real frequency: 8.000000E+00 [eV], number: 9, in file: 1 local index: 9
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Found real frequency: 9.000000E+00 [eV], number: 10, in file: 1 local index: 10
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Found real frequency: 1.000000E+01 [eV], number: 11, in file: 1 local index: 11
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Found real frequency: 1.100000E+01 [eV], number: 12, in file: 1 local index: 12
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Found real frequency: 1.200000E+01 [eV], number: 13, in file: 1 local index: 13
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Found real frequency: 1.300000E+01 [eV], number: 14, in file: 1 local index: 14
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Found real frequency: 1.400000E+01 [eV], number: 15, in file: 1 local index: 15
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Found real frequency: 1.500000E+01 [eV], number: 16, in file: 1 local index: 16
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Found real frequency: 1.600000E+01 [eV], number: 17, in file: 1 local index: 17
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Found real frequency: 1.700000E+01 [eV], number: 18, in file: 1 local index: 18
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Found real frequency: 1.800000E+01 [eV], number: 19, in file: 1 local index: 19
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Found real frequency: 1.900000E+01 [eV], number: 20, in file: 1 local index: 20
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Found real frequency: 2.000000E+01 [eV], number: 21, in file: 1 local index: 21
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Found real frequency: 2.100000E+01 [eV], number: 22, in file: 2 local index: 1
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Found real frequency: 2.200000E+01 [eV], number: 23, in file: 2 local index: 2
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Found real frequency: 2.300000E+01 [eV], number: 24, in file: 2 local index: 3
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Found real frequency: 2.400000E+01 [eV], number: 25, in file: 2 local index: 4
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Found real frequency: 2.500000E+01 [eV], number: 26, in file: 2 local index: 5
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Found real frequency: 2.600000E+01 [eV], number: 27, in file: 2 local index: 6
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Found real frequency: 2.700000E+01 [eV], number: 28, in file: 2 local index: 7
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Found real frequency: 2.800000E+01 [eV], number: 29, in file: 2 local index: 8
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Found real frequency: 2.900000E+01 [eV], number: 30, in file: 2 local index: 9
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Found real frequency: 3.000000E+01 [eV], number: 31, in file: 2 local index: 10
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Found real frequency: 3.100000E+01 [eV], number: 32, in file: 2 local index: 11
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Found imaginary frequency: 4.997053E+00 [eV], number: 1, in file: 1 local index: 22
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Found imaginary frequency: 1.292938E+01 [eV], number: 2, in file: 1 local index: 23
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Found imaginary frequency: 2.552116E+01 [eV], number: 3, in file: 1 local index: 24
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Found imaginary frequency: 4.550938E+01 [eV], number: 4, in file: 1 local index: 25
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Found imaginary frequency: 7.723868E+01 [eV], number: 5, in file: 1 local index: 26
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Merging 37 frequencies.
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32 real, and 5 imaginary.
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==== Header of the final file ====
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SCR file: epsilon^-1 , calculated using inclvkb = 2
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TESTPARTICLE RPA
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Identifier 4
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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 1004
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gwcalctyp 2
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Number of components 1 1
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Number of q-points 8
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Number of q-directions 1
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Number of frequencies 37
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Number of bands used 50
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Dimension of matrix 27
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Number of planewaves used 331
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Spectral method 1
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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 0.000000 0.000000 0.000000
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2 0.250000 0.000000 0.000000
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3 0.500000 0.000000 0.000000
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4 0.250000 0.250000 0.000000
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5 0.500000 0.250000 0.000000
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6 -0.250000 0.250000 0.000000
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7 0.500000 0.500000 0.000000
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8 -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 1.00 0.00
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3 2.00 0.00
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4 3.00 0.00
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5 4.00 0.00
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6 5.00 0.00
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7 6.00 0.00
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8 7.00 0.00
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9 8.00 0.00
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10 9.00 0.00
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11 10.00 0.00
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12 11.00 0.00
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13 12.00 0.00
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14 13.00 0.00
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15 14.00 0.00
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16 15.00 0.00
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17 16.00 0.00
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18 17.00 0.00
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19 18.00 0.00
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20 19.00 0.00
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21 20.00 0.00
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22 21.00 0.00
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23 22.00 0.00
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24 23.00 0.00
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25 24.00 0.00
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26 25.00 0.00
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27 26.00 0.00
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28 27.00 0.00
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29 28.00 0.00
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30 29.00 0.00
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31 30.00 0.00
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32 31.00 0.00
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33 0.00 5.00
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34 0.00 12.93
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35 0.00 25.52
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36 0.00 45.51
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37 0.00 77.24
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==== Files have been merged successfully ===
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Checking if the list of q-points is complete.
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==== K-mesh for the wavefunctions ====
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Number of points in the irreducible wedge : 8
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
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2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
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4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
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5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
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6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
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7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
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8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
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Together with 48 symmetry operations and time-reversal symmetry
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yields 64 points in the full Brillouin Zone.
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==== Q-mesh for the screening function ====
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Number of points in the irreducible wedge : 8
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563
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2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
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4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375
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5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500
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6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750
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7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688
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8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375
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Together with 48 symmetry operations and time-reversal symmetry
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yields 64 points in the full Brillouin Zone.
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.File t38o_SCR contains a complete list of q-points
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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