mirror of https://github.com/abinit/abinit.git
249 lines
8.3 KiB
Plaintext
249 lines
8.3 KiB
Plaintext
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.Version 6.8.1 of MRGSCR
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.(MPI version, prepared for a x86_64_linux_gnu4.4 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 : Thu 23 Jun 2011.
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- ( at 13h57 )
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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 0
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headform 56
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fform 1002
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gwcalctyp -1
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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 0
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Number of frequencies 11
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Number of bands used 12
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Dimension of matrix 15
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Number of planewaves used 181
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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 0.000000E+00
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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 0.500000 0.000000 0.000000
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3 0.500000 0.500000 0.000000
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Frequencies used [eV]:
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1 0.00 0.00
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2 2.77 0.00
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3 5.62 0.00
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4 8.60 0.00
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5 11.83 0.00
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6 15.41 0.00
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7 19.52 0.00
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8 0.00 4.10
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9 0.00 11.24
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10 0.00 23.67
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11 0.00 45.31
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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 0
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headform 56
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fform 1002
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gwcalctyp -1
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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 0
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Number of frequencies 6
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Number of bands used 12
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Dimension of matrix 15
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Number of planewaves used 181
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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 0.000000E+00
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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 0.500000 0.000000 0.000000
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3 0.500000 0.500000 0.000000
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Frequencies used [eV]:
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1 24.41 0.00
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2 30.48 0.00
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3 38.46 0.00
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4 49.71 0.00
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5 67.34 0.00
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6 100.00 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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mrgscr.F90:379:WARNING
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Advanced user option. Consistency in fform, etc. is not checked.
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Enter index of file to take imaginary frequencies from:
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(enter 0 if no imaginary frequencies are to be merged)
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(1) => t14o_DS9_SCR
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(2) => t14o_DS10_SCR
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Enter freqremax [eV] for the merged file (Enter 0 to use all freq. found):
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Found frequency: 0.000000 number: 1
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in file: 1 local index: 1
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Found frequency: 0.101921 number: 2
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in file: 1 local index: 2
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Found frequency: 0.206382 number: 3
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in file: 1 local index: 3
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Found frequency: 0.316183 number: 4
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in file: 1 local index: 4
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Found frequency: 0.434700 number: 5
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in file: 1 local index: 5
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Found frequency: 0.566349 number: 6
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in file: 1 local index: 6
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Found frequency: 0.717325 number: 7
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in file: 1 local index: 7
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Found frequency: 0.896936 number: 8
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in file: 2 local index: 1
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Found frequency: 1.120177 number: 9
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in file: 2 local index: 2
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Found frequency: 1.413257 number: 10
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in file: 2 local index: 3
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Found frequency: 1.826946 number: 11
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in file: 2 local index: 4
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Found frequency: 2.474819 number: 12
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in file: 2 local index: 5
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Found frequency: 3.674933 number: 13
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in file: 2 local index: 6
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Found imaginary frequency: 0.150666 number: 1
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in file: 1 local index: 8
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Found imaginary frequency: 0.412990 number: 2
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in file: 1 local index: 9
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Found imaginary frequency: 0.869723 number: 3
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in file: 1 local index: 10
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Found imaginary frequency: 1.664942 number: 4
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in file: 1 local index: 11
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Merging 17 frequencies.
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13 real, and 4 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 0
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headform 56
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fform 1002
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gwcalctyp -1
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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 0
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Number of frequencies 17
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Number of bands used 12
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Dimension of matrix 15
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Number of planewaves used 181
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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 0.000000E+00
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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 0.500000 0.000000 0.000000
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3 0.500000 0.500000 0.000000
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Frequencies used [eV]:
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1 0.00 0.00
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2 2.77 0.00
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3 5.62 0.00
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4 8.60 0.00
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5 11.83 0.00
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6 15.41 0.00
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7 19.52 0.00
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8 24.41 0.00
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9 30.48 0.00
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10 38.46 0.00
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11 49.71 0.00
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12 67.34 0.00
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13 100.00 0.00
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14 0.00 4.10
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15 0.00 11.24
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16 0.00 23.67
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17 0.00 45.31
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Memory required for merged matrix = 0.1 [Mb].
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Memory required for temporary matrix= 0.0 [Mb].
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reading q-slice corresponding to iq = 1 from file: t14o_DS9_SCR
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Memory required for temporary matrix= 0.0 [Mb].
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reading q-slice corresponding to iq = 1 from file: t14o_DS10_SCR
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Memory required for temporary matrix= 0.0 [Mb].
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reading q-slice corresponding to iq = 2 from file: t14o_DS9_SCR
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Memory required for temporary matrix= 0.0 [Mb].
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reading q-slice corresponding to iq = 2 from file: t14o_DS10_SCR
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Memory required for temporary matrix= 0.0 [Mb].
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reading q-slice corresponding to iq = 3 from file: t14o_DS9_SCR
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Memory required for temporary matrix= 0.0 [Mb].
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reading q-slice corresponding to iq = 3 from file: t14o_DS10_SCR
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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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symatm: atom number 1 is reached starting at atom
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1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
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1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
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symatm: atom number 2 is reached starting at atom
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2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1
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2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1
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==== K-mesh for the wavefunctions ====
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Number of points in the irreducible wedge : 3
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
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3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
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Together with 48 symmetry operations and time-reversal symmetry
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yields 8 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 : 3
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000
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3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500
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Together with 48 symmetry operations and time-reversal symmetry
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yields 8 points in the full Brillouin Zone.
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File t15o_SCR contains a complete list of q-points
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