mirror of https://github.com/abinit/abinit.git
387 lines
13 KiB
Plaintext
387 lines
13 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_t73/t73.abi
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- output file -> t73.abo
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- root for input files -> t73i
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- root for output files -> t73o
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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 0.0000E+00 5.0000E+00 1 1
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0 1 0 0.0000E+00
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0 0 1 5.0000E-01
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2 1 0 0 0.0000E+00 6.0000E+00 1 1
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0 1 0 0.0000E+00
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0 0 2 5.0000E-01
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3 2 0 0 0.0000E+00 1.0000E+01 2 1
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0 2 0 0.0000E+00
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0 0 2 5.0000E-01
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4 2 0 0 0.0000E+00 1.2000E+01 4 1
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0 2 0 0.0000E+00
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0 0 3 5.0000E-01
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5 3 0 0 0.0000E+00 1.5000E+01 6 1
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0 3 0 0.0000E+00
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0 0 3 5.0000E-01
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6 3 0 0 0.0000E+00 1.8000E+01 6 1
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0 3 0 0.0000E+00
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0 0 4 5.0000E-01
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7 4 0 0 0.0000E+00 2.0000E+01 8 1
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0 4 0 0.0000E+00
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0 0 4 5.0000E-01
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8 4 0 0 0.0000E+00 2.4000E+01 12 1
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0 4 0 0.0000E+00
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0 0 5 5.0000E-01
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9 5 0 0 0.0000E+00 2.5000E+01 15 1
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0 5 0 0.0000E+00
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0 0 5 5.0000E-01
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10 5 0 0 0.0000E+00 3.0000E+01 15 1
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0 5 0 0.0000E+00
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0 0 6 5.0000E-01
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11 6 0 0 0.0000E+00 3.5000E+01 28 1
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0 6 0 0.0000E+00
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0 0 7 5.0000E-01
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12 6 0 0 0.0000E+00 3.6000E+01 28 1
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0 6 0 0.0000E+00
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0 0 8 5.0000E-01
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13 7 0 0 0.0000E+00 4.0000E+01 32 1
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0 7 0 0.0000E+00
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0 0 8 5.0000E-01
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14 7 0 0 0.0000E+00 4.2000E+01 40 1
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0 7 0 0.0000E+00
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0 0 9 5.0000E-01
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15 8 0 0 0.0000E+00 4.5000E+01 50 1
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0 8 0 0.0000E+00
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0 0 9 5.0000E-01
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16 8 0 0 0.0000E+00 4.8000E+01 50 1
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0 8 0 0.0000E+00
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0 0 10 5.0000E-01
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17 9 0 0 0.0000E+00 5.0000E+01 60 1
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0 9 0 0.0000E+00
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0 0 10 5.0000E-01
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18 9 0 0 0.0000E+00 5.4000E+01 72 1
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0 9 0 0.0000E+00
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0 0 11 5.0000E-01
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19 10 0 0 0.0000E+00 5.5000E+01 84 1
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0 10 0 0.0000E+00
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0 0 11 5.0000E-01
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20 10 0 0 0.0000E+00 6.0000E+01 84 1
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0 10 0 0.0000E+00
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0 0 12 5.0000E-01
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21 11 0 0 0.0000E+00 6.5000E+01 112 1
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0 11 0 0.0000E+00
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0 0 13 5.0000E-01
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22 1 -1 0 3.3333E-01 5.0000E+00 1 2
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1 2 0 3.3333E-01
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0 0 1 5.0000E-01
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23 1 -1 0 3.3333E-01 1.0000E+01 1 2
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1 2 0 3.3333E-01
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0 0 2 5.0000E-01
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24 2 -2 0 3.3333E-01 1.0000E+01 3 2
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2 4 0 3.3333E-01
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0 0 2 5.0000E-01
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25 2 -2 0 3.3333E-01 1.5000E+01 6 2
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2 4 0 3.3333E-01
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0 0 3 5.0000E-01
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26 3 -3 0 3.3333E-01 1.5000E+01 12 2
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3 6 0 3.3333E-01
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0 0 3 5.0000E-01
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27 3 -3 0 3.3333E-01 2.0000E+01 12 2
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3 6 0 3.3333E-01
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0 0 4 5.0000E-01
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28 4 -4 0 3.3333E-01 2.0000E+01 20 2
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4 8 0 3.3333E-01
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0 0 4 5.0000E-01
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29 4 -4 0 3.3333E-01 2.5000E+01 30 2
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4 8 0 3.3333E-01
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0 0 5 5.0000E-01
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30 5 -5 0 3.3333E-01 2.5000E+01 45 2
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5 10 0 3.3333E-01
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0 0 5 5.0000E-01
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31 5 -5 0 3.3333E-01 3.0000E+01 45 2
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5 10 0 3.3333E-01
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0 0 6 5.0000E-01
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32 6 -6 0 3.3333E-01 3.5000E+01 84 2
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6 12 0 3.3333E-01
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0 0 7 5.0000E-01
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33 6 -6 0 3.3333E-01 4.0000E+01 84 2
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6 12 0 3.3333E-01
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0 0 8 5.0000E-01
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34 7 -7 0 3.3333E-01 4.0000E+01 112 2
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7 14 0 3.3333E-01
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0 0 8 5.0000E-01
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35 7 -7 0 3.3333E-01 4.5000E+01 140 2
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7 14 0 3.3333E-01
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0 0 9 5.0000E-01
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36 8 -8 0 3.3333E-01 4.5000E+01 180 2
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8 16 0 3.3333E-01
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0 0 9 5.0000E-01
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37 8 -8 0 3.3333E-01 5.0000E+01 180 2
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8 16 0 3.3333E-01
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0 0 10 5.0000E-01
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38 9 -9 0 3.3333E-01 5.0000E+01 225 2
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9 18 0 3.3333E-01
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0 0 10 5.0000E-01
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39 9 -9 0 3.3333E-01 5.5000E+01 270 2
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9 18 0 3.3333E-01
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0 0 11 5.0000E-01
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40 10 -10 0 3.3333E-01 5.5000E+01 330 2
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10 20 0 3.3333E-01
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0 0 11 5.0000E-01
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41 10 -10 0 3.3333E-01 6.0000E+01 330 2
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10 20 0 3.3333E-01
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0 0 12 5.0000E-01
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42 11 -11 0 3.3333E-01 6.5000E+01 462 2
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11 22 0 3.3333E-01
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0 0 13 5.0000E-01
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43 1 -1 0 0.0000E+00 5.0000E+00 2 3
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1 2 0 0.0000E+00
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0 0 1 5.0000E-01
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44 1 -1 0 0.0000E+00 1.0000E+01 2 3
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1 2 0 0.0000E+00
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0 0 2 5.0000E-01
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45 2 -2 0 0.0000E+00 1.0000E+01 4 3
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2 4 0 0.0000E+00
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0 0 2 5.0000E-01
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46 2 -2 0 0.0000E+00 1.5000E+01 8 3
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2 4 0 0.0000E+00
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0 0 3 5.0000E-01
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47 3 -3 0 0.0000E+00 1.5000E+01 12 3
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3 6 0 0.0000E+00
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0 0 3 5.0000E-01
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48 3 -3 0 0.0000E+00 2.0000E+01 12 3
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3 6 0 0.0000E+00
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0 0 4 5.0000E-01
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49 4 -4 0 0.0000E+00 2.0000E+01 18 3
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4 8 0 0.0000E+00
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0 0 4 5.0000E-01
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50 4 -4 0 0.0000E+00 2.5000E+01 27 3
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4 8 0 0.0000E+00
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0 0 5 5.0000E-01
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51 5 -5 0 0.0000E+00 2.5000E+01 36 3
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5 10 0 0.0000E+00
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0 0 5 5.0000E-01
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52 5 -5 0 0.0000E+00 3.0000E+01 36 3
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5 10 0 0.0000E+00
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0 0 6 5.0000E-01
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53 6 -6 0 0.0000E+00 3.5000E+01 64 3
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6 12 0 0.0000E+00
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0 0 7 5.0000E-01
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54 6 -6 0 0.0000E+00 4.0000E+01 64 3
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6 12 0 0.0000E+00
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0 0 8 5.0000E-01
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55 7 -7 0 0.0000E+00 4.0000E+01 80 3
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7 14 0 0.0000E+00
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0 0 8 5.0000E-01
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56 7 -7 0 0.0000E+00 4.5000E+01 100 3
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7 14 0 0.0000E+00
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0 0 9 5.0000E-01
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57 8 -8 0 0.0000E+00 4.5000E+01 125 3
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8 16 0 0.0000E+00
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0 0 9 5.0000E-01
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58 8 -8 0 0.0000E+00 5.0000E+01 125 3
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8 16 0 0.0000E+00
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0 0 10 5.0000E-01
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59 9 -9 0 0.0000E+00 5.0000E+01 150 3
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9 18 0 0.0000E+00
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0 0 10 5.0000E-01
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60 9 -9 0 0.0000E+00 5.5000E+01 180 3
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9 18 0 0.0000E+00
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0 0 11 5.0000E-01
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61 10 -10 0 0.0000E+00 5.5000E+01 216 3
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10 20 0 0.0000E+00
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0 0 11 5.0000E-01
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62 10 -10 0 0.0000E+00 6.0000E+01 216 3
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10 20 0 0.0000E+00
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0 0 12 5.0000E-01
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63 11 -11 0 0.0000E+00 6.5000E+01 294 3
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11 22 0 0.0000E+00
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0 0 13 5.0000E-01
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64 1 0 0 5.0000E-01 5.0000E+00 1 4
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0 1 0 5.0000E-01
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0 0 1 5.0000E-01
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65 1 0 0 5.0000E-01 6.0000E+00 1 4
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0 1 0 5.0000E-01
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0 0 2 5.0000E-01
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66 2 0 0 5.0000E-01 1.0000E+01 2 4
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0 2 0 5.0000E-01
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0 0 2 5.0000E-01
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67 2 0 0 5.0000E-01 1.2000E+01 4 4
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0 2 0 5.0000E-01
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0 0 3 5.0000E-01
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68 3 0 0 5.0000E-01 1.5000E+01 8 4
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0 3 0 5.0000E-01
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0 0 3 5.0000E-01
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69 3 0 0 5.0000E-01 1.8000E+01 8 4
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0 3 0 5.0000E-01
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0 0 4 5.0000E-01
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70 4 0 0 5.0000E-01 2.0000E+01 12 4
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0 4 0 5.0000E-01
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0 0 4 5.0000E-01
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71 4 0 0 5.0000E-01 2.4000E+01 18 4
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0 4 0 5.0000E-01
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0 0 5 5.0000E-01
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72 5 0 0 5.0000E-01 2.5000E+01 27 4
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0 5 0 5.0000E-01
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0 0 5 5.0000E-01
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73 5 0 0 5.0000E-01 3.0000E+01 27 4
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0 5 0 5.0000E-01
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0 0 6 5.0000E-01
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74 6 0 0 5.0000E-01 3.5000E+01 48 4
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0 6 0 5.0000E-01
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0 0 7 5.0000E-01
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75 6 0 0 5.0000E-01 3.6000E+01 48 4
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0 6 0 5.0000E-01
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0 0 8 5.0000E-01
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76 7 0 0 5.0000E-01 4.0000E+01 64 4
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0 7 0 5.0000E-01
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0 0 8 5.0000E-01
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77 7 0 0 5.0000E-01 4.2000E+01 80 4
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0 7 0 5.0000E-01
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0 0 9 5.0000E-01
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78 8 0 0 5.0000E-01 4.5000E+01 100 4
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0 8 0 5.0000E-01
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0 0 9 5.0000E-01
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79 8 0 0 5.0000E-01 4.8000E+01 100 4
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0 8 0 5.0000E-01
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0 0 10 5.0000E-01
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80 9 0 0 5.0000E-01 5.0000E+01 125 4
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0 9 0 5.0000E-01
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0 0 10 5.0000E-01
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81 9 0 0 5.0000E-01 5.4000E+01 150 4
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0 9 0 5.0000E-01
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0 0 11 5.0000E-01
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82 10 0 0 5.0000E-01 5.5000E+01 180 4
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0 10 0 5.0000E-01
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0 0 11 5.0000E-01
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83 10 0 0 5.0000E-01 6.0000E+01 180 4
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0 10 0 5.0000E-01
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0 0 12 5.0000E-01
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84 11 0 0 5.0000E-01 6.5000E+01 252 4
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0 11 0 5.0000E-01
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0 0 13 5.0000E-01
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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 1.0000E+01 23 0.1890
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4 1.2000E+01 4 0.0816
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6 1.8000E+01 6 0.1837
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8 2.0000E+01 7 0.1890
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12 2.4000E+01 8 0.2177
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15 3.0000E+01 10 0.3402
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28 3.6000E+01 12 0.3149
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For target kptrlen= 3.0000E+01, the selected grid is number 12,
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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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