mirror of https://github.com/abinit/abinit.git
366 lines
13 KiB
Plaintext
366 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_t66/t66.abi
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- output file -> t66.abo
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- root for input files -> t66i
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- root for output files -> t66o
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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 0.0000E+00
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2 2 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 0.0000E+00
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3 2 0 0 5.0000E-01 1.0000E+01 2 1
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0 2 0 5.0000E-01
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0 0 1 0.0000E+00
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4 3 0 0 5.0000E-01 1.2000E+01 3 1
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0 2 0 5.0000E-01
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0 0 1 0.0000E+00
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5 3 0 0 5.0000E-01 1.5000E+01 5 1
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0 3 0 5.0000E-01
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0 0 1 0.0000E+00
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6 4 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 1 0.0000E+00
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7 4 0 0 5.0000E-01 2.0000E+01 8 1
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0 4 0 5.0000E-01
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0 0 1 0.0000E+00
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8 5 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 1 0.0000E+00
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9 5 0 0 5.0000E-01 2.5000E+01 13 1
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0 5 0 5.0000E-01
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0 0 1 0.0000E+00
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10 6 0 0 5.0000E-01 3.0000E+01 15 1
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0 5 0 5.0000E-01
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0 0 1 0.0000E+00
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11 7 0 0 5.0000E-01 3.5000E+01 21 1
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0 6 0 5.0000E-01
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0 0 1 0.0000E+00
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12 8 0 0 5.0000E-01 3.6000E+01 24 1
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0 6 0 5.0000E-01
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0 0 1 0.0000E+00
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13 8 0 0 5.0000E-01 4.0000E+01 28 1
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0 7 0 5.0000E-01
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0 0 1 0.0000E+00
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14 9 0 0 5.0000E-01 4.2000E+01 32 1
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0 7 0 5.0000E-01
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0 0 1 0.0000E+00
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15 9 0 0 5.0000E-01 4.5000E+01 36 1
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0 8 0 5.0000E-01
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0 0 1 0.0000E+00
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16 10 0 0 5.0000E-01 4.8000E+01 40 1
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0 8 0 5.0000E-01
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0 0 1 0.0000E+00
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17 10 0 0 5.0000E-01 5.0000E+01 45 1
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0 9 0 5.0000E-01
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0 0 1 0.0000E+00
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18 11 0 0 5.0000E-01 5.4000E+01 50 1
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0 9 0 5.0000E-01
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0 0 1 0.0000E+00
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19 11 0 0 5.0000E-01 5.5000E+01 55 1
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0 10 0 5.0000E-01
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0 0 1 0.0000E+00
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20 12 0 0 5.0000E-01 6.0000E+01 60 1
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0 10 0 5.0000E-01
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0 0 1 0.0000E+00
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21 13 0 0 5.0000E-01 6.5000E+01 72 1
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0 11 0 5.0000E-01
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0 0 1 0.0000E+00
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22 14 0 0 5.0000E-01 6.6000E+01 77 1
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0 11 0 5.0000E-01
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0 0 1 0.0000E+00
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23 14 0 0 5.0000E-01 7.0000E+01 84 1
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0 12 0 5.0000E-01
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0 0 1 0.0000E+00
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24 15 0 0 5.0000E-01 7.2000E+01 90 1
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0 12 0 5.0000E-01
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0 0 1 0.0000E+00
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25 15 0 0 5.0000E-01 7.5000E+01 98 1
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0 13 0 5.0000E-01
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0 0 1 0.0000E+00
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26 16 0 0 5.0000E-01 7.8000E+01 104 1
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0 13 0 5.0000E-01
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0 0 1 0.0000E+00
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27 16 0 0 5.0000E-01 8.0000E+01 112 1
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0 14 0 5.0000E-01
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0 0 1 0.0000E+00
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28 17 0 0 5.0000E-01 8.4000E+01 119 1
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0 14 0 5.0000E-01
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0 0 1 0.0000E+00
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29 2 0 0 5.0000E-01 1.0000E+01 2 2
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0 2 0 5.0000E-01
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0 0 1 0.0000E+00
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30 4 0 0 5.0000E-01 1.2000E+01 4 2
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0 2 0 5.0000E-01
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0 0 1 0.0000E+00
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31 4 0 0 5.0000E-01 2.0000E+01 8 2
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0 4 0 5.0000E-01
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0 0 1 0.0000E+00
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32 6 0 0 5.0000E-01 2.4000E+01 12 2
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0 4 0 5.0000E-01
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0 0 1 0.0000E+00
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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 1 0.0000E+00
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34 8 0 0 5.0000E-01 3.6000E+01 24 2
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0 6 0 5.0000E-01
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0 0 1 0.0000E+00
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35 8 0 0 5.0000E-01 4.0000E+01 32 2
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0 8 0 5.0000E-01
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0 0 1 0.0000E+00
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36 10 0 0 5.0000E-01 4.8000E+01 40 2
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0 8 0 5.0000E-01
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0 0 1 0.0000E+00
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37 10 0 0 5.0000E-01 5.0000E+01 50 2
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0 10 0 5.0000E-01
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0 0 1 0.0000E+00
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38 12 0 0 5.0000E-01 6.0000E+01 60 2
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0 10 0 5.0000E-01
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0 0 1 0.0000E+00
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39 14 0 0 5.0000E-01 7.0000E+01 84 2
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0 12 0 5.0000E-01
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0 0 1 0.0000E+00
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40 16 0 0 5.0000E-01 7.2000E+01 96 2
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0 12 0 5.0000E-01
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0 0 1 0.0000E+00
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41 16 0 0 5.0000E-01 8.0000E+01 112 2
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0 14 0 5.0000E-01
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0 0 1 0.0000E+00
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42 18 0 0 5.0000E-01 8.4000E+01 126 2
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0 14 0 5.0000E-01
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0 0 1 0.0000E+00
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43 1 -1 0 5.0000E-01 6.3623E+00 2 3
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1 1 0 5.0000E-01
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0 0 1 0.0000E+00
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44 2 -1 0 5.0000E-01 9.7446E+00 3 3
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2 1 0 5.0000E-01
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0 0 1 0.0000E+00
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45 2 -2 0 5.0000E-01 1.2725E+01 4 3
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2 2 0 5.0000E-01
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0 0 1 0.0000E+00
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46 3 -2 0 5.0000E-01 1.5680E+01 7 3
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3 2 0 5.0000E-01
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0 0 1 0.0000E+00
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47 3 -3 0 5.0000E-01 1.9087E+01 10 3
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3 3 0 5.0000E-01
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0 0 1 0.0000E+00
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48 4 -3 0 5.0000E-01 2.1857E+01 13 3
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4 3 0 5.0000E-01
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0 0 1 0.0000E+00
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49 4 -4 0 5.0000E-01 2.5449E+01 16 3
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4 4 0 5.0000E-01
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0 0 1 0.0000E+00
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50 5 -4 0 5.0000E-01 2.8117E+01 21 3
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5 4 0 5.0000E-01
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0 0 1 0.0000E+00
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51 5 -5 0 5.0000E-01 3.1811E+01 26 3
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5 5 0 5.0000E-01
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0 0 1 0.0000E+00
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52 6 -5 0 5.0000E-01 3.4415E+01 31 3
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6 5 0 5.0000E-01
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0 0 1 0.0000E+00
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53 7 -6 0 5.0000E-01 4.0732E+01 43 3
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7 6 0 5.0000E-01
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0 0 1 0.0000E+00
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54 8 -6 0 5.0000E-01 4.3715E+01 48 3
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8 6 0 5.0000E-01
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0 0 1 0.0000E+00
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55 8 -7 0 5.0000E-01 4.7062E+01 57 3
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8 7 0 5.0000E-01
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0 0 1 0.0000E+00
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56 9 -7 0 5.0000E-01 4.9962E+01 64 3
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9 7 0 5.0000E-01
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0 0 1 0.0000E+00
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57 9 -8 0 5.0000E-01 5.3399E+01 73 3
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9 8 0 5.0000E-01
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0 0 1 0.0000E+00
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58 10 -8 0 5.0000E-01 5.6234E+01 80 3
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10 8 0 5.0000E-01
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0 0 1 0.0000E+00
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59 10 -9 0 5.0000E-01 5.9742E+01 91 3
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10 9 0 5.0000E-01
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0 0 1 0.0000E+00
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60 11 -9 0 5.0000E-01 6.2525E+01 100 3
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11 9 0 5.0000E-01
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0 0 1 0.0000E+00
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61 11 -10 0 5.0000E-01 6.6088E+01 111 3
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11 10 0 5.0000E-01
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0 0 1 0.0000E+00
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62 12 -10 0 5.0000E-01 6.8829E+01 120 3
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12 10 0 5.0000E-01
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0 0 1 0.0000E+00
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63 13 -11 0 5.0000E-01 7.5143E+01 144 3
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13 11 0 5.0000E-01
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0 0 1 0.0000E+00
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64 14 -11 0 5.0000E-01 7.8075E+01 155 3
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14 11 0 5.0000E-01
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0 0 1 0.0000E+00
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65 14 -12 0 5.0000E-01 8.1464E+01 168 3
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14 12 0 5.0000E-01
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0 0 1 0.0000E+00
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66 2 -2 0 5.0000E-01 1.2725E+01 4 4
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2 2 0 5.0000E-01
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0 0 1 0.0000E+00
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67 4 -2 0 5.0000E-01 1.9489E+01 8 4
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4 2 0 5.0000E-01
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0 0 1 0.0000E+00
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68 4 -4 0 5.0000E-01 2.5449E+01 16 4
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4 4 0 5.0000E-01
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0 0 1 0.0000E+00
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69 6 -4 0 5.0000E-01 3.1361E+01 24 4
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6 4 0 5.0000E-01
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0 0 1 0.0000E+00
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70 6 -6 0 5.0000E-01 3.8174E+01 36 4
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6 6 0 5.0000E-01
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0 0 1 0.0000E+00
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71 8 -6 0 5.0000E-01 4.3715E+01 48 4
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8 6 0 5.0000E-01
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0 0 1 0.0000E+00
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72 8 -8 0 5.0000E-01 5.0898E+01 64 4
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8 8 0 5.0000E-01
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0 0 1 0.0000E+00
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73 10 -8 0 5.0000E-01 5.6234E+01 80 4
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10 8 0 5.0000E-01
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0 0 1 0.0000E+00
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74 10 -10 0 5.0000E-01 6.3623E+01 100 4
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10 10 0 5.0000E-01
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0 0 1 0.0000E+00
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75 12 -10 0 5.0000E-01 6.8829E+01 120 4
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12 10 0 5.0000E-01
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0 0 1 0.0000E+00
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76 14 -12 0 5.0000E-01 8.1464E+01 168 4
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14 12 0 5.0000E-01
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0 0 1 0.0000E+00
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Note that the system is bi-dimensional.
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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 2 0.5530
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2 1.0000E+01 3 0.7680
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3 1.2000E+01 4 0.7373
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4 1.2725E+01 45 0.6218
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5 1.5000E+01 5 0.6912
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6 1.8000E+01 6 0.8294
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8 2.0000E+01 7 0.7680
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10 2.4000E+01 8 0.8847
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13 2.5000E+01 9 0.7385
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15 3.0000E+01 10 0.9216
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21 3.5000E+01 11 0.8960
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24 3.6000E+01 12 0.8294
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28 4.0000E+01 13 0.8777
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32 4.2000E+01 14 0.8467
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36 4.5000E+01 15 0.8640
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40 4.8000E+01 16 0.8847
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For target kptrlen= 4.0000E+01, the selected grid is number 14,
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giving kptrlen= 4.2000E+01 with nkpt= 32
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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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