mirror of https://github.com/abinit/abinit.git
421 lines
14 KiB
Plaintext
421 lines
14 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_t71/t71.abi
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- output file -> t71.abo
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- root for input files -> t71i
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- root for output files -> t71o
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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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-1 -1 2 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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-1 -1 2 5.0000E-01
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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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-2 -2 4 5.0000E-01
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4 3 0 0 5.0000E-01 1.2000E+01 4 1
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0 3 0 5.0000E-01
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-2 -2 4 5.0000E-01
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5 3 0 0 5.0000E-01 1.5000E+01 7 1
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0 3 0 5.0000E-01
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-3 -3 6 5.0000E-01
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6 4 0 0 5.0000E-01 1.8000E+01 9 1
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0 4 0 5.0000E-01
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-3 -3 6 5.0000E-01
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7 4 0 0 5.0000E-01 2.0000E+01 12 1
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0 4 0 5.0000E-01
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-4 -4 8 5.0000E-01
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8 5 0 0 5.0000E-01 2.4000E+01 18 1
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0 5 0 5.0000E-01
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-4 -4 8 5.0000E-01
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9 5 0 0 5.0000E-01 2.5000E+01 24 1
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0 5 0 5.0000E-01
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-5 -5 10 5.0000E-01
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10 6 0 0 5.0000E-01 3.0000E+01 30 1
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0 6 0 5.0000E-01
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-5 -5 10 5.0000E-01
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11 7 0 0 5.0000E-01 3.5000E+01 48 1
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0 7 0 5.0000E-01
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-6 -6 12 5.0000E-01
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12 8 0 0 5.0000E-01 3.6000E+01 60 1
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0 8 0 5.0000E-01
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-6 -6 12 5.0000E-01
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13 8 0 0 5.0000E-01 4.0000E+01 70 1
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0 8 0 5.0000E-01
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-7 -7 14 5.0000E-01
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14 9 0 0 5.0000E-01 4.2000E+01 90 1
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0 9 0 5.0000E-01
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-7 -7 14 5.0000E-01
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15 9 0 0 5.0000E-01 4.5000E+01 100 1
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0 9 0 5.0000E-01
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-8 -8 16 5.0000E-01
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16 10 0 0 5.0000E-01 4.8000E+01 120 1
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0 10 0 5.0000E-01
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-8 -8 16 5.0000E-01
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17 10 0 0 5.0000E-01 5.0000E+01 135 1
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0 10 0 5.0000E-01
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-9 -9 18 5.0000E-01
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18 11 0 0 5.0000E-01 5.4000E+01 165 1
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0 11 0 5.0000E-01
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-9 -9 18 5.0000E-01
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19 11 0 0 5.0000E-01 5.5000E+01 180 1
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0 11 0 5.0000E-01
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-10 -10 20 5.0000E-01
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20 12 0 0 5.0000E-01 6.0000E+01 210 1
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0 12 0 5.0000E-01
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-10 -10 20 5.0000E-01
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21 13 0 0 5.0000E-01 6.5000E+01 273 1
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0 13 0 5.0000E-01
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-11 -11 22 5.0000E-01
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22 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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-2 -2 4 5.0000E-01
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23 4 0 0 5.0000E-01 1.2000E+01 6 2
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0 4 0 5.0000E-01
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-2 -2 4 5.0000E-01
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24 4 0 0 5.0000E-01 2.0000E+01 12 2
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0 4 0 5.0000E-01
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-4 -4 8 5.0000E-01
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25 6 0 0 5.0000E-01 2.4000E+01 24 2
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0 6 0 5.0000E-01
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-4 -4 8 5.0000E-01
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26 6 0 0 5.0000E-01 3.0000E+01 36 2
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0 6 0 5.0000E-01
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-6 -6 12 5.0000E-01
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27 8 0 0 5.0000E-01 3.6000E+01 60 2
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0 8 0 5.0000E-01
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-6 -6 12 5.0000E-01
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28 8 0 0 5.0000E-01 4.0000E+01 80 2
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0 8 0 5.0000E-01
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-8 -8 16 5.0000E-01
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29 10 0 0 5.0000E-01 4.8000E+01 120 2
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0 10 0 5.0000E-01
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-8 -8 16 5.0000E-01
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30 10 0 0 5.0000E-01 5.0000E+01 150 2
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0 10 0 5.0000E-01
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-10 -10 20 5.0000E-01
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31 12 0 0 5.0000E-01 6.0000E+01 210 2
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0 12 0 5.0000E-01
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-10 -10 20 5.0000E-01
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32 14 0 0 5.0000E-01 7.0000E+01 336 2
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0 14 0 5.0000E-01
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-12 -12 24 5.0000E-01
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33 -2 0 2 5.0000E-01 9.2736E+00 3 3
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0 -2 2 5.0000E-01
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2 2 -2 5.0000E-01
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34 -3 1 2 5.0000E-01 1.2000E+01 7 3
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1 -3 2 5.0000E-01
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3 3 -2 5.0000E-01
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35 -4 0 4 5.0000E-01 1.8547E+01 11 3
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0 -4 4 5.0000E-01
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4 4 -4 5.0000E-01
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36 -5 1 4 5.0000E-01 2.4000E+01 20 3
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1 -5 4 5.0000E-01
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5 5 -4 5.0000E-01
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37 -6 0 6 5.0000E-01 2.7821E+01 28 3
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0 -6 6 5.0000E-01
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6 6 -6 5.0000E-01
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38 -7 1 6 5.0000E-01 3.3526E+01 44 3
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1 -7 6 5.0000E-01
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7 7 -6 5.0000E-01
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39 -8 0 8 5.0000E-01 3.7094E+01 56 3
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0 -8 8 5.0000E-01
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8 8 -8 5.0000E-01
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40 -9 1 8 5.0000E-01 4.2732E+01 81 3
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1 -9 8 5.0000E-01
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9 9 -8 5.0000E-01
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41 -10 0 10 5.0000E-01 4.6368E+01 99 3
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0 -10 10 5.0000E-01
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10 10 -10 5.0000E-01
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42 -11 1 10 5.0000E-01 5.1962E+01 135 3
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1 -11 10 5.0000E-01
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11 11 -10 5.0000E-01
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43 -13 1 12 5.0000E-01 6.1205E+01 208 3
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1 -13 12 5.0000E-01
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13 13 -12 5.0000E-01
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44 -4 0 4 5.0000E-01 1.8547E+01 11 4
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0 -4 4 5.0000E-01
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4 4 -4 5.0000E-01
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45 -6 2 4 5.0000E-01 2.4000E+01 31 4
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2 -6 4 5.0000E-01
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6 6 -4 5.0000E-01
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46 -8 0 8 5.0000E-01 3.7094E+01 56 4
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0 -8 8 5.0000E-01
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8 8 -8 5.0000E-01
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47 -10 2 8 5.0000E-01 4.8000E+01 110 4
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2 -10 8 5.0000E-01
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10 10 -8 5.0000E-01
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48 -12 0 12 5.0000E-01 5.5642E+01 159 4
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0 -12 12 5.0000E-01
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12 12 -12 5.0000E-01
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49 -14 2 12 5.0000E-01 6.7052E+01 263 4
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2 -14 12 5.0000E-01
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14 14 -12 5.0000E-01
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50 -1 0 2 0.0000E+00 7.0711E+00 3 5
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0 -1 2 0.0000E+00
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1 1 0 0.0000E+00
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51 -1 1 2 0.0000E+00 1.1662E+01 5 5
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1 -1 2 0.0000E+00
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2 2 0 0.0000E+00
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52 -2 0 4 0.0000E+00 1.4142E+01 9 5
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0 -2 4 0.0000E+00
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2 2 0 0.0000E+00
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53 -2 1 4 0.0000E+00 1.9209E+01 13 5
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1 -2 4 0.0000E+00
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3 3 0 0.0000E+00
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54 -3 0 6 0.0000E+00 2.1213E+01 19 5
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0 -3 6 0.0000E+00
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3 3 0 0.0000E+00
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55 -3 1 6 0.0000E+00 2.6907E+01 27 5
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1 -3 6 0.0000E+00
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4 4 0 0.0000E+00
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56 -4 0 8 0.0000E+00 2.8284E+01 36 5
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0 -4 8 0.0000E+00
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4 4 0 0.0000E+00
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57 -4 1 8 0.0000E+00 3.4655E+01 48 5
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1 -4 8 0.0000E+00
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5 5 0 0.0000E+00
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58 -5 0 10 0.0000E+00 3.5355E+01 60 5
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0 -5 10 0.0000E+00
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5 5 0 0.0000E+00
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59 -5 1 10 0.0000E+00 4.2426E+01 78 5
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1 -5 10 0.0000E+00
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6 6 0 0.0000E+00
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60 -6 1 12 0.0000E+00 4.9497E+01 118 5
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1 -6 12 0.0000E+00
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7 7 0 0.0000E+00
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61 -6 2 12 0.0000E+00 5.3814E+01 150 5
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2 -6 12 0.0000E+00
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8 8 0 0.0000E+00
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62 -7 1 14 0.0000E+00 5.6569E+01 170 5
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1 -7 14 0.0000E+00
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8 8 0 0.0000E+00
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63 -7 2 14 0.0000E+00 6.1555E+01 210 5
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2 -7 14 0.0000E+00
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9 9 0 0.0000E+00
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64 -2 0 4 0.0000E+00 1.4142E+01 9 6
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0 -2 4 0.0000E+00
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2 2 0 0.0000E+00
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65 -2 2 4 0.0000E+00 2.3324E+01 21 6
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2 -2 4 0.0000E+00
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4 4 0 0.0000E+00
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66 -4 0 8 0.0000E+00 2.8284E+01 36 6
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0 -4 8 0.0000E+00
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4 4 0 0.0000E+00
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67 -4 2 8 0.0000E+00 3.8419E+01 66 6
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2 -4 8 0.0000E+00
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6 6 0 0.0000E+00
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68 -6 0 12 0.0000E+00 4.2426E+01 94 6
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0 -6 12 0.0000E+00
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6 6 0 0.0000E+00
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69 -6 2 12 0.0000E+00 5.3814E+01 150 6
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2 -6 12 0.0000E+00
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8 8 0 0.0000E+00
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70 -8 0 16 0.0000E+00 5.6569E+01 195 6
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0 -8 16 0.0000E+00
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8 8 0 0.0000E+00
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71 -8 2 16 0.0000E+00 6.9311E+01 285 6
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2 -8 16 0.0000E+00
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10 10 0 0.0000E+00
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72 -1 0 1 5.0000E-01 4.6368E+00 1 7
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0 -1 1 5.0000E-01
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1 1 -1 5.0000E-01
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73 -2 1 1 5.0000E-01 6.0000E+00 3 7
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1 -2 1 5.0000E-01
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2 2 -1 5.0000E-01
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74 -3 0 3 5.0000E-01 1.3910E+01 6 7
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0 -3 3 5.0000E-01
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3 3 -3 5.0000E-01
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75 -4 1 3 5.0000E-01 1.8000E+01 12 7
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1 -4 3 5.0000E-01
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4 4 -3 5.0000E-01
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76 -5 0 5 5.0000E-01 2.3184E+01 18 7
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0 -5 5 5.0000E-01
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5 5 -5 5.0000E-01
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77 -6 1 5 5.0000E-01 2.8940E+01 30 7
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1 -6 5 5.0000E-01
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6 6 -5 5.0000E-01
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78 -7 0 7 5.0000E-01 3.2458E+01 40 7
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0 -7 7 5.0000E-01
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7 7 -7 5.0000E-01
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79 -8 1 7 5.0000E-01 3.8125E+01 60 7
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1 -8 7 5.0000E-01
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8 8 -7 5.0000E-01
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80 -9 0 9 5.0000E-01 4.1731E+01 75 7
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0 -9 9 5.0000E-01
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9 9 -9 5.0000E-01
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81 -10 1 9 5.0000E-01 4.7344E+01 105 7
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1 -10 9 5.0000E-01
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10 10 -9 5.0000E-01
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82 -12 1 11 5.0000E-01 5.6582E+01 168 7
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1 -12 11 5.0000E-01
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12 12 -11 5.0000E-01
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83 -13 2 11 5.0000E-01 6.2462E+01 216 7
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2 -13 11 5.0000E-01
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13 13 -11 5.0000E-01
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84 -2 0 2 5.0000E-01 9.2736E+00 3 8
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0 -2 2 5.0000E-01
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2 2 -2 5.0000E-01
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85 -4 2 2 5.0000E-01 1.2000E+01 12 8
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2 -4 2 5.0000E-01
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4 4 -2 5.0000E-01
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86 -6 0 6 5.0000E-01 2.7821E+01 28 8
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0 -6 6 5.0000E-01
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6 6 -6 5.0000E-01
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87 -8 2 6 5.0000E-01 3.6000E+01 63 8
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2 -8 6 5.0000E-01
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8 8 -6 5.0000E-01
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88 -10 0 10 5.0000E-01 4.6368E+01 99 8
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0 -10 10 5.0000E-01
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10 10 -10 5.0000E-01
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89 -12 2 10 5.0000E-01 5.7879E+01 176 8
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2 -12 10 5.0000E-01
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12 12 -10 5.0000E-01
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90 -14 0 14 5.0000E-01 6.4915E+01 240 8
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0 -14 14 5.0000E-01
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14 14 -14 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 6.0000E+00 2 0.1273
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2 1.0000E+01 3 0.2946
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4 1.2000E+01 4 0.2546
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6 1.3910E+01 74 0.2643
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7 1.5000E+01 5 0.2841
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9 1.8000E+01 6 0.3818
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11 1.8547E+01 35 0.3418
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12 2.0000E+01 7 0.3928
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18 2.4000E+01 8 0.4525
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24 2.5000E+01 9 0.3836
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27 2.6907E+01 55 0.4252
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28 2.7821E+01 37 0.4532
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30 3.0000E+01 10 0.5303
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40 3.2458E+01 78 0.5037
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44 3.3526E+01 38 0.5047
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48 3.5000E+01 11 0.5263
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56 3.7094E+01 39 0.5371
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For target kptrlen= 3.0000E+01, the selected grid is number 78,
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giving kptrlen= 3.2458E+01 with nkpt= 40
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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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