mirror of https://github.com/abinit/abinit.git
170 lines
5.9 KiB
Plaintext
170 lines
5.9 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_t63/t63.abi
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- output file -> t63.abo
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- root for input files -> t63i
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- root for output files -> t63o
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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 1.2000E+01 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 2.4000E+01 1 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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3 3 0 0 5.0000E-01 3.6000E+01 3 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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4 4 0 0 5.0000E-01 4.8000E+01 4 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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5 5 0 0 5.0000E-01 6.0000E+01 7 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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6 6 0 0 5.0000E-01 7.2000E+01 9 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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7 7 0 0 5.0000E-01 8.4000E+01 13 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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8 8 0 0 5.0000E-01 9.6000E+01 16 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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9 9 0 0 5.0000E-01 1.0800E+02 21 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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10 10 0 0 5.0000E-01 1.2000E+02 25 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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11 11 0 0 5.0000E-01 1.3200E+02 31 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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12 2 0 0 5.0000E-01 2.4000E+01 1 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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13 4 0 0 5.0000E-01 4.8000E+01 4 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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14 6 0 0 5.0000E-01 7.2000E+01 9 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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15 8 0 0 5.0000E-01 9.6000E+01 16 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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16 10 0 0 5.0000E-01 1.2000E+02 25 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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17 12 0 0 5.0000E-01 1.4400E+02 36 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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18 1 -1 0 5.0000E-01 1.6971E+01 1 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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19 2 -2 0 5.0000E-01 3.3941E+01 2 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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20 3 -3 0 5.0000E-01 5.0912E+01 5 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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21 4 -4 0 5.0000E-01 6.7882E+01 8 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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22 5 -5 0 5.0000E-01 8.4853E+01 13 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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23 6 -6 0 5.0000E-01 1.0182E+02 18 3
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6 6 0 5.0000E-01
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0 0 1 0.0000E+00
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24 7 -7 0 5.0000E-01 1.1879E+02 25 3
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7 7 0 5.0000E-01
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0 0 1 0.0000E+00
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25 8 -8 0 5.0000E-01 1.3576E+02 32 3
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8 8 0 5.0000E-01
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0 0 1 0.0000E+00
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26 2 -2 0 5.0000E-01 3.3941E+01 2 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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27 4 -4 0 5.0000E-01 6.7882E+01 8 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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28 6 -6 0 5.0000E-01 1.0182E+02 18 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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29 8 -8 0 5.0000E-01 1.3576E+02 32 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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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 2.4000E+01 2 0.8660
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2 3.3941E+01 19 0.8660
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3 3.6000E+01 3 0.6495
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4 4.8000E+01 4 0.8660
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5 5.0912E+01 20 0.7794
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7 6.0000E+01 5 0.7732
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8 6.7882E+01 21 0.8660
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9 7.2000E+01 6 0.8660
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For target kptrlen= 6.0000E+01, the selected grid is number 21,
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giving kptrlen= 6.7882E+01 with nkpt= 8
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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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