mirror of https://github.com/abinit/abinit.git
439 lines
15 KiB
Plaintext
439 lines
15 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_t70/t70.abi
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- output file -> t70.abo
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- root for input files -> t70i
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- root for output files -> t70o
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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 5.0000E+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 6.0000E+00 1 1
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0 2 0 5.0000E-01
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0 0 1 5.0000E-01
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3 2 0 0 5.0000E-01 1.0000E+01 1 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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4 3 0 0 5.0000E-01 1.2000E+01 3 1
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0 3 0 5.0000E-01
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0 0 2 5.0000E-01
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5 3 0 0 5.0000E-01 1.5000E+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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6 4 0 0 5.0000E-01 1.8000E+01 6 1
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0 4 0 5.0000E-01
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0 0 3 5.0000E-01
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7 4 0 0 5.0000E-01 2.0000E+01 6 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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8 5 0 0 5.0000E-01 2.4000E+01 12 1
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0 5 0 5.0000E-01
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0 0 4 5.0000E-01
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9 5 0 0 5.0000E-01 2.5000E+01 18 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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10 6 0 0 5.0000E-01 3.0000E+01 18 1
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0 6 0 5.0000E-01
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0 0 5 5.0000E-01
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11 7 0 0 5.0000E-01 3.5000E+01 30 1
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0 7 0 5.0000E-01
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0 0 6 5.0000E-01
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12 8 0 0 5.0000E-01 3.6000E+01 30 1
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0 8 0 5.0000E-01
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0 0 6 5.0000E-01
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13 8 0 0 5.0000E-01 4.0000E+01 40 1
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0 8 0 5.0000E-01
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0 0 7 5.0000E-01
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14 9 0 0 5.0000E-01 4.2000E+01 60 1
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0 9 0 5.0000E-01
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0 0 7 5.0000E-01
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15 9 0 0 5.0000E-01 4.5000E+01 60 1
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0 9 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 4.8000E+01 60 1
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0 10 0 5.0000E-01
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0 0 8 5.0000E-01
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17 10 0 0 5.0000E-01 5.0000E+01 75 1
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0 10 0 5.0000E-01
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0 0 9 5.0000E-01
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18 11 0 0 5.0000E-01 5.4000E+01 105 1
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0 11 0 5.0000E-01
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0 0 9 5.0000E-01
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19 11 0 0 5.0000E-01 5.5000E+01 105 1
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0 11 0 5.0000E-01
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0 0 10 5.0000E-01
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20 12 0 0 5.0000E-01 6.0000E+01 105 1
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0 12 0 5.0000E-01
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0 0 10 5.0000E-01
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21 13 0 0 5.0000E-01 6.5000E+01 168 1
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0 13 0 5.0000E-01
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0 0 11 5.0000E-01
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22 14 0 0 5.0000E-01 6.6000E+01 168 1
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0 14 0 5.0000E-01
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0 0 11 5.0000E-01
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23 14 0 0 5.0000E-01 7.0000E+01 168 1
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0 14 0 5.0000E-01
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0 0 12 5.0000E-01
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24 15 0 0 5.0000E-01 7.2000E+01 216 1
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0 15 0 5.0000E-01
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0 0 12 5.0000E-01
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25 15 0 0 5.0000E-01 7.5000E+01 252 1
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0 15 0 5.0000E-01
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0 0 13 5.0000E-01
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26 16 0 0 5.0000E-01 7.8000E+01 252 1
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0 16 0 5.0000E-01
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0 0 13 5.0000E-01
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27 16 0 0 5.0000E-01 8.0000E+01 252 1
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0 16 0 5.0000E-01
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0 0 14 5.0000E-01
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28 17 0 0 5.0000E-01 8.4000E+01 315 1
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0 17 0 5.0000E-01
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0 0 14 5.0000E-01
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29 2 0 0 5.0000E-01 1.0000E+01 1 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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30 4 0 0 5.0000E-01 1.2000E+01 3 2
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0 4 0 5.0000E-01
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0 0 2 5.0000E-01
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31 4 0 0 5.0000E-01 2.0000E+01 6 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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32 6 0 0 5.0000E-01 2.4000E+01 12 2
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0 6 0 5.0000E-01
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0 0 4 5.0000E-01
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33 6 0 0 5.0000E-01 3.0000E+01 18 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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34 8 0 0 5.0000E-01 3.6000E+01 30 2
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0 8 0 5.0000E-01
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0 0 6 5.0000E-01
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35 8 0 0 5.0000E-01 4.0000E+01 40 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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36 10 0 0 5.0000E-01 4.8000E+01 60 2
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0 10 0 5.0000E-01
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0 0 8 5.0000E-01
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37 10 0 0 5.0000E-01 5.0000E+01 75 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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38 12 0 0 5.0000E-01 6.0000E+01 105 2
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0 12 0 5.0000E-01
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0 0 10 5.0000E-01
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39 14 0 0 5.0000E-01 7.0000E+01 168 2
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0 14 0 5.0000E-01
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0 0 12 5.0000E-01
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40 16 0 0 5.0000E-01 7.2000E+01 216 2
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0 16 0 5.0000E-01
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0 0 12 5.0000E-01
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41 16 0 0 5.0000E-01 8.0000E+01 252 2
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0 16 0 5.0000E-01
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0 0 14 5.0000E-01
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42 18 0 0 5.0000E-01 8.4000E+01 315 2
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0 18 0 5.0000E-01
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0 0 14 5.0000E-01
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43 -1 1 1 5.0000E-01 9.2736E+00 3 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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44 -2 2 1 5.0000E-01 1.2000E+01 6 3
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2 -2 1 5.0000E-01
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2 2 -1 5.0000E-01
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45 -2 2 2 5.0000E-01 1.8547E+01 8 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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46 -3 3 2 5.0000E-01 2.4000E+01 14 3
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3 -3 2 5.0000E-01
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3 3 -2 5.0000E-01
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47 -3 3 3 5.0000E-01 2.7821E+01 20 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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48 -4 4 3 5.0000E-01 3.3526E+01 30 3
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4 -4 3 5.0000E-01
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4 4 -3 5.0000E-01
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49 -4 4 4 5.0000E-01 3.7094E+01 36 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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50 -5 5 4 5.0000E-01 4.2732E+01 51 3
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5 -5 4 5.0000E-01
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5 5 -4 5.0000E-01
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51 -5 5 5 5.0000E-01 4.6368E+01 63 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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52 -6 6 5 5.0000E-01 5.1962E+01 84 3
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6 -6 5 5.0000E-01
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6 6 -5 5.0000E-01
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53 -7 7 6 5.0000E-01 6.1205E+01 124 3
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7 -7 6 5.0000E-01
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7 7 -6 5.0000E-01
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54 -8 8 6 5.0000E-01 6.7052E+01 155 3
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8 -8 6 5.0000E-01
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8 8 -6 5.0000E-01
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55 -8 8 7 5.0000E-01 7.0456E+01 180 3
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8 -8 7 5.0000E-01
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8 8 -7 5.0000E-01
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56 -9 9 7 5.0000E-01 7.6250E+01 220 3
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9 -9 7 5.0000E-01
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9 9 -7 5.0000E-01
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57 -9 9 8 5.0000E-01 7.9712E+01 245 3
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9 -9 8 5.0000E-01
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9 9 -8 5.0000E-01
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58 -10 10 8 5.0000E-01 8.5463E+01 294 3
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10 -10 8 5.0000E-01
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10 10 -8 5.0000E-01
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59 -2 2 2 5.0000E-01 1.8547E+01 8 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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60 -4 4 2 5.0000E-01 2.4000E+01 21 4
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4 -4 2 5.0000E-01
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4 4 -2 5.0000E-01
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61 -4 4 4 5.0000E-01 3.7094E+01 36 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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62 -6 6 4 5.0000E-01 4.8000E+01 68 4
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6 -6 4 5.0000E-01
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6 6 -4 5.0000E-01
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63 -6 6 6 5.0000E-01 5.5642E+01 96 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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64 -8 8 6 5.0000E-01 6.7052E+01 155 4
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8 -8 6 5.0000E-01
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8 8 -6 5.0000E-01
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65 -8 8 8 5.0000E-01 7.4189E+01 200 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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66 -10 10 8 5.0000E-01 8.5463E+01 294 4
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10 -10 8 5.0000E-01
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10 10 -8 5.0000E-01
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67 0 1 1 0.0000E+00 7.0711E+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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68 0 2 1 0.0000E+00 1.1662E+01 4 5
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2 0 1 0.0000E+00
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2 2 0 0.0000E+00
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69 0 2 2 0.0000E+00 1.4142E+01 7 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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70 0 3 2 0.0000E+00 1.9209E+01 9 5
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3 0 2 0.0000E+00
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3 3 0 0.0000E+00
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71 0 3 3 0.0000E+00 2.1213E+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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72 0 4 3 0.0000E+00 2.6907E+01 18 5
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4 0 3 0.0000E+00
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4 4 0 0.0000E+00
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73 0 4 4 0.0000E+00 2.8284E+01 24 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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74 0 5 4 0.0000E+00 3.4655E+01 30 5
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5 0 4 0.0000E+00
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5 5 0 0.0000E+00
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75 0 5 5 0.0000E+00 3.5355E+01 36 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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76 0 6 5 0.0000E+00 4.2426E+01 48 5
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6 0 5 0.0000E+00
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6 6 0 0.0000E+00
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77 0 7 6 0.0000E+00 4.9497E+01 70 5
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7 0 6 0.0000E+00
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7 7 0 0.0000E+00
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78 0 8 6 0.0000E+00 5.3814E+01 90 5
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8 0 6 0.0000E+00
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8 8 0 0.0000E+00
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79 0 8 7 0.0000E+00 5.6569E+01 100 5
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8 0 7 0.0000E+00
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8 8 0 0.0000E+00
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80 0 9 7 0.0000E+00 6.1555E+01 120 5
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9 0 7 0.0000E+00
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9 9 0 0.0000E+00
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81 0 9 8 0.0000E+00 6.3640E+01 135 5
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9 0 8 0.0000E+00
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9 9 0 0.0000E+00
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82 0 10 8 0.0000E+00 6.9311E+01 165 5
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10 0 8 0.0000E+00
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10 10 0 0.0000E+00
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83 0 10 9 0.0000E+00 7.0711E+01 180 5
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10 0 9 0.0000E+00
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10 10 0 0.0000E+00
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84 0 11 9 0.0000E+00 7.7078E+01 210 5
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11 0 9 0.0000E+00
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11 11 0 0.0000E+00
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85 0 11 10 0.0000E+00 7.7782E+01 231 5
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11 0 10 0.0000E+00
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11 11 0 0.0000E+00
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86 0 12 10 0.0000E+00 8.4853E+01 273 5
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12 0 10 0.0000E+00
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12 12 0 0.0000E+00
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87 0 2 2 0.0000E+00 1.4142E+01 7 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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88 0 4 2 0.0000E+00 2.3324E+01 15 6
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4 0 2 0.0000E+00
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4 4 0 0.0000E+00
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89 0 4 4 0.0000E+00 2.8284E+01 24 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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90 0 6 4 0.0000E+00 3.8419E+01 42 6
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6 0 4 0.0000E+00
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6 6 0 0.0000E+00
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91 0 6 6 0.0000E+00 4.2426E+01 58 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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92 0 8 6 0.0000E+00 5.3814E+01 90 6
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8 0 6 0.0000E+00
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8 8 0 0.0000E+00
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93 0 8 8 0.0000E+00 5.6569E+01 115 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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94 0 10 8 0.0000E+00 6.9311E+01 165 6
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10 0 8 0.0000E+00
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10 10 0 0.0000E+00
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95 0 10 10 0.0000E+00 7.0711E+01 201 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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96 0 12 10 0.0000E+00 8.4853E+01 273 6
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12 0 10 0.0000E+00
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12 12 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 1.0000E+01 3 0.2946
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3 1.2000E+01 4 0.1697
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6 2.0000E+01 7 0.3928
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12 2.4000E+01 8 0.3394
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18 3.0000E+01 10 0.4419
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30 3.6000E+01 12 0.4582
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36 3.7094E+01 49 0.4177
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40 4.0000E+01 13 0.4714
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48 4.2426E+01 76 0.4688
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51 4.2732E+01 50 0.4508
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60 4.8000E+01 16 0.5431
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For target kptrlen= 4.0000E+01, the selected grid is number 76,
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giving kptrlen= 4.2426E+01 with nkpt= 48
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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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