mirror of https://github.com/abinit/abinit.git
219 lines
7.6 KiB
Plaintext
219 lines
7.6 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t72/t72.abi
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- output file -> t72.abo
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- root for input files -> t72i
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- root for output files -> t72o
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testkgrid : will perform the analysis of a series of k-grids.
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Note that kptopt=1 in this analysis, irrespective of its input value.
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Grid# kptrlatt shiftk kptrlen nkpt iset
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1 1 0 0 5.0000E-01 6.0000E+00 1 1
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0 1 0 5.0000E-01
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0 0 1 5.0000E-01
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2 2 0 0 5.0000E-01 1.2000E+01 2 1
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0 2 0 5.0000E-01
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0 0 2 5.0000E-01
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3 3 0 0 5.0000E-01 1.8000E+01 6 1
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0 3 0 5.0000E-01
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0 0 3 5.0000E-01
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4 4 0 0 5.0000E-01 2.4000E+01 10 1
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0 4 0 5.0000E-01
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0 0 4 5.0000E-01
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5 5 0 0 5.0000E-01 3.0000E+01 19 1
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0 5 0 5.0000E-01
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0 0 5 5.0000E-01
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6 6 0 0 5.0000E-01 3.6000E+01 28 1
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0 6 0 5.0000E-01
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0 0 6 5.0000E-01
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7 7 0 0 5.0000E-01 4.2000E+01 44 1
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0 7 0 5.0000E-01
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0 0 7 5.0000E-01
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8 8 0 0 5.0000E-01 4.8000E+01 60 1
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0 8 0 5.0000E-01
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0 0 8 5.0000E-01
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9 9 0 0 5.0000E-01 5.4000E+01 85 1
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0 9 0 5.0000E-01
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0 0 9 5.0000E-01
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10 10 0 0 5.0000E-01 6.0000E+01 110 1
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0 10 0 5.0000E-01
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0 0 10 5.0000E-01
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11 11 0 0 5.0000E-01 6.6000E+01 146 1
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0 11 0 5.0000E-01
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0 0 11 5.0000E-01
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12 2 0 0 5.0000E-01 1.2000E+01 2 2
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0 2 0 5.0000E-01
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0 0 2 5.0000E-01
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13 4 0 0 5.0000E-01 2.4000E+01 10 2
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0 4 0 5.0000E-01
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0 0 4 5.0000E-01
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14 6 0 0 5.0000E-01 3.6000E+01 28 2
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0 6 0 5.0000E-01
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0 0 6 5.0000E-01
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15 8 0 0 5.0000E-01 4.8000E+01 60 2
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0 8 0 5.0000E-01
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0 0 8 5.0000E-01
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16 10 0 0 5.0000E-01 6.0000E+01 110 2
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0 10 0 5.0000E-01
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0 0 10 5.0000E-01
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17 12 0 0 5.0000E-01 7.2000E+01 182 2
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0 12 0 5.0000E-01
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0 0 12 5.0000E-01
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18 -1 1 1 5.0000E-01 9.1310E+00 2 3
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1 -1 1 5.0000E-01
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1 1 -1 5.0000E-01
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19 -2 2 2 5.0000E-01 1.8262E+01 5 3
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2 -2 2 5.0000E-01
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2 2 -2 5.0000E-01
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20 -3 3 3 5.0000E-01 2.7393E+01 16 3
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3 -3 3 5.0000E-01
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3 3 -3 5.0000E-01
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21 -4 4 4 5.0000E-01 3.6524E+01 30 3
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4 -4 4 5.0000E-01
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4 4 -4 5.0000E-01
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22 -5 5 5 5.0000E-01 4.5655E+01 58 3
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5 -5 5 5.0000E-01
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5 5 -5 5.0000E-01
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23 -6 6 6 5.0000E-01 5.4786E+01 91 3
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6 -6 6 5.0000E-01
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6 6 -6 5.0000E-01
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24 -7 7 7 5.0000E-01 6.3917E+01 144 3
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7 -7 7 5.0000E-01
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7 7 -7 5.0000E-01
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25 -2 2 2 5.0000E-01 1.8262E+01 5 4
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2 -2 2 5.0000E-01
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2 2 -2 5.0000E-01
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26 -4 4 4 5.0000E-01 3.6524E+01 30 4
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4 -4 4 5.0000E-01
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4 4 -4 5.0000E-01
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27 -6 6 6 5.0000E-01 5.4786E+01 91 4
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6 -6 6 5.0000E-01
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6 6 -6 5.0000E-01
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28 -8 8 8 5.0000E-01 7.3048E+01 204 4
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8 -8 8 5.0000E-01
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8 8 -8 5.0000E-01
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29 0 1 1 0.0000E+00 6.8829E+00 2 5
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1 0 1 0.0000E+00
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1 1 0 0.0000E+00
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30 0 2 2 0.0000E+00 1.3766E+01 6 5
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2 0 2 0.0000E+00
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2 2 0 0.0000E+00
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31 0 3 3 0.0000E+00 2.0649E+01 12 5
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3 0 3 0.0000E+00
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3 3 0 0.0000E+00
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32 0 4 4 0.0000E+00 2.7532E+01 23 5
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4 0 4 0.0000E+00
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4 4 0 0.0000E+00
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33 0 5 5 0.0000E+00 3.4415E+01 38 5
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5 0 5 0.0000E+00
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5 5 0 0.0000E+00
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34 0 6 6 0.0000E+00 4.1298E+01 60 5
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6 0 6 0.0000E+00
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6 6 0 0.0000E+00
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35 0 7 7 0.0000E+00 4.8180E+01 88 5
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7 0 7 0.0000E+00
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7 7 0 0.0000E+00
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36 0 8 8 0.0000E+00 5.5063E+01 125 5
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8 0 8 0.0000E+00
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8 8 0 0.0000E+00
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37 0 9 9 0.0000E+00 6.1946E+01 170 5
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9 0 9 0.0000E+00
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9 9 0 0.0000E+00
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38 0 2 2 0.0000E+00 1.3766E+01 6 6
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2 0 2 0.0000E+00
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2 2 0 0.0000E+00
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39 0 4 4 0.0000E+00 2.7532E+01 23 6
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4 0 4 0.0000E+00
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4 4 0 0.0000E+00
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40 0 6 6 0.0000E+00 4.1298E+01 60 6
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6 0 6 0.0000E+00
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6 6 0 0.0000E+00
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41 0 8 8 0.0000E+00 5.5063E+01 125 6
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8 0 8 0.0000E+00
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8 8 0 0.0000E+00
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42 0 10 10 0.0000E+00 6.8829E+01 226 6
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10 0 10 0.0000E+00
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10 10 0 0.0000E+00
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List of best grids, ordered by nkpt.
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(stop at a value of kptrlen 20% larger than the target value).
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(the merit factor will tend to one or two in 3 dimensions)
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(and to one, two or four in 2 dimensions)
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nkpt kptrlen grid# merit_factor
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1 6.0000E+00 1 0.0690
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2 1.2000E+01 2 0.2760
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5 1.8262E+01 19 0.3892
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10 2.4000E+01 4 0.4417
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16 2.7393E+01 20 0.4104
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19 3.0000E+01 5 0.4540
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28 3.6000E+01 6 0.5324
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For target kptrlen= 3.0000E+01, the selected grid is number 6,
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giving kptrlen= 3.6000E+01 with nkpt= 28
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testkgrid : stop after analysis of a series of k-grids.
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For usual production runs, set prtkpt back to 0 (the default).
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