mirror of https://github.com/abinit/abinit.git
204 lines
6.8 KiB
Plaintext
204 lines
6.8 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 name of the file to be analyzed:
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Running single-file mode:
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Checking the integrity of file: t37o_DS3_SCR
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reporting the list of q-points that are missing.
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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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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 t37o_DS3_SCR contains a complete list of q-points
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Do you want to recover a subset of q-points (= 1) ?
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or extract the contents of the file (= 2) ?
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or create dielectric function (SCR file)
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and/or extract plasmon-pole parameters (= 3) ?
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or remove real frequencies (= 4) ?
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or remove imaginary frequencies (= 5) ?
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or calculate a model screening (= 6) ?
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Do you want to remove every other real frequency (= 1) ?
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or specify for each real frequency individually (= 2) ?
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or remove ALL real frequencies (= 3) ?
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Found 26 frequencies.
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21 real, and 5 imaginary.
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Removing every other real frequency, i.e. every even one.
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If the total number of frequencies is odd, the first and last one will be kept.
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If the total number is even, the first one will still be in the final set.
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11 real frequencies will be kept.
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Finally, we have 16 frequencies. 11 real, and 5 imaginary.
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->> Enter the full name of the final output file:
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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 16
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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 2.00 0.00
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3 4.00 0.00
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4 6.00 0.00
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5 8.00 0.00
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6 10.00 0.00
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7 12.00 0.00
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8 14.00 0.00
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9 16.00 0.00
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10 18.00 0.00
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11 20.00 0.00
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12 0.00 5.00
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13 0.00 12.93
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14 0.00 25.52
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15 0.00 45.51
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16 0.00 77.24
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==== Frequencies have been removed successfully ===
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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