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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t67/t67.abi
- output file -> t67.abo
- root for input files -> t67i
- root for output files -> t67o
testkgrid : will perform the analysis of a series of k-grids.
Note that kptopt=1 in this analysis, irrespective of its input value.
Grid# kptrlatt shiftk kptrlen nkpt iset
1 1 0 0 5.0000E-01 6.0000E+00 1 1
0 1 0 5.0000E-01
0 0 1 5.0000E-01
2 2 0 0 5.0000E-01 1.2000E+01 1 1
0 2 0 5.0000E-01
0 0 2 5.0000E-01
3 3 0 0 5.0000E-01 1.8000E+01 4 1
0 3 0 5.0000E-01
0 0 3 5.0000E-01
4 4 0 0 5.0000E-01 2.4000E+01 4 1
0 4 0 5.0000E-01
0 0 4 5.0000E-01
5 5 0 0 5.0000E-01 3.0000E+01 10 1
0 5 0 5.0000E-01
0 0 5 5.0000E-01
6 6 0 0 5.0000E-01 3.6000E+01 10 1
0 6 0 5.0000E-01
0 0 6 5.0000E-01
7 7 0 0 5.0000E-01 4.2000E+01 20 1
0 7 0 5.0000E-01
0 0 7 5.0000E-01
8 8 0 0 5.0000E-01 4.8000E+01 20 1
0 8 0 5.0000E-01
0 0 8 5.0000E-01
9 9 0 0 5.0000E-01 5.4000E+01 35 1
0 9 0 5.0000E-01
0 0 9 5.0000E-01
10 10 0 0 5.0000E-01 6.0000E+01 35 1
0 10 0 5.0000E-01
0 0 10 5.0000E-01
11 11 0 0 5.0000E-01 6.6000E+01 56 1
0 11 0 5.0000E-01
0 0 11 5.0000E-01
12 12 0 0 5.0000E-01 7.2000E+01 56 1
0 12 0 5.0000E-01
0 0 12 5.0000E-01
13 13 0 0 5.0000E-01 7.8000E+01 84 1
0 13 0 5.0000E-01
0 0 13 5.0000E-01
14 14 0 0 5.0000E-01 8.4000E+01 84 1
0 14 0 5.0000E-01
0 0 14 5.0000E-01
15 2 0 0 5.0000E-01 1.2000E+01 1 2
0 2 0 5.0000E-01
0 0 2 5.0000E-01
16 4 0 0 5.0000E-01 2.4000E+01 4 2
0 4 0 5.0000E-01
0 0 4 5.0000E-01
17 6 0 0 5.0000E-01 3.6000E+01 10 2
0 6 0 5.0000E-01
0 0 6 5.0000E-01
18 8 0 0 5.0000E-01 4.8000E+01 20 2
0 8 0 5.0000E-01
0 0 8 5.0000E-01
19 10 0 0 5.0000E-01 6.0000E+01 35 2
0 10 0 5.0000E-01
0 0 10 5.0000E-01
20 12 0 0 5.0000E-01 7.2000E+01 56 2
0 12 0 5.0000E-01
0 0 12 5.0000E-01
21 14 0 0 5.0000E-01 8.4000E+01 84 2
0 14 0 5.0000E-01
0 0 14 5.0000E-01
22 -1 1 1 5.0000E-01 1.0392E+01 2 3
1 -1 1 5.0000E-01
1 1 -1 5.0000E-01
23 -2 2 2 5.0000E-01 2.0785E+01 4 3
2 -2 2 5.0000E-01
2 2 -2 5.0000E-01
24 -3 3 3 5.0000E-01 3.1177E+01 10 3
3 -3 3 5.0000E-01
3 3 -3 5.0000E-01
25 -4 4 4 5.0000E-01 4.1569E+01 16 3
4 -4 4 5.0000E-01
4 4 -4 5.0000E-01
26 -5 5 5 5.0000E-01 5.1962E+01 28 3
5 -5 5 5.0000E-01
5 5 -5 5.0000E-01
27 -6 6 6 5.0000E-01 6.2354E+01 40 3
6 -6 6 5.0000E-01
6 6 -6 5.0000E-01
28 -7 7 7 5.0000E-01 7.2746E+01 60 3
7 -7 7 5.0000E-01
7 7 -7 5.0000E-01
29 -8 8 8 5.0000E-01 8.3138E+01 80 3
8 -8 8 5.0000E-01
8 8 -8 5.0000E-01
30 -2 2 2 5.0000E-01 2.0785E+01 4 4
2 -2 2 5.0000E-01
2 2 -2 5.0000E-01
31 -4 4 4 5.0000E-01 4.1569E+01 16 4
4 -4 4 5.0000E-01
4 4 -4 5.0000E-01
32 -6 6 6 5.0000E-01 6.2354E+01 40 4
6 -6 6 5.0000E-01
6 6 -6 5.0000E-01
33 -8 8 8 5.0000E-01 8.3138E+01 80 4
8 -8 8 5.0000E-01
8 8 -8 5.0000E-01
34 0 1 1 0.0000E+00 8.4853E+00 2 5
1 0 1 0.0000E+00
1 1 0 0.0000E+00
35 0 2 2 0.0000E+00 1.6971E+01 5 5
2 0 2 0.0000E+00
2 2 0 0.0000E+00
36 0 3 3 0.0000E+00 2.5456E+01 8 5
3 0 3 0.0000E+00
3 3 0 0.0000E+00
37 0 4 4 0.0000E+00 3.3941E+01 14 5
4 0 4 0.0000E+00
4 4 0 0.0000E+00
38 0 5 5 0.0000E+00 4.2426E+01 20 5
5 0 5 0.0000E+00
5 5 0 0.0000E+00
39 0 6 6 0.0000E+00 5.0912E+01 30 5
6 0 6 0.0000E+00
6 6 0 0.0000E+00
40 0 7 7 0.0000E+00 5.9397E+01 40 5
7 0 7 0.0000E+00
7 7 0 0.0000E+00
41 0 8 8 0.0000E+00 6.7882E+01 55 5
8 0 8 0.0000E+00
8 8 0 0.0000E+00
42 0 9 9 0.0000E+00 7.6368E+01 70 5
9 0 9 0.0000E+00
9 9 0 0.0000E+00
43 0 10 10 0.0000E+00 8.4853E+01 91 5
10 0 10 0.0000E+00
10 10 0 0.0000E+00
44 0 2 2 0.0000E+00 1.6971E+01 5 6
2 0 2 0.0000E+00
2 2 0 0.0000E+00
45 0 4 4 0.0000E+00 3.3941E+01 14 6
4 0 4 0.0000E+00
4 4 0 0.0000E+00
46 0 6 6 0.0000E+00 5.0912E+01 30 6
6 0 6 0.0000E+00
6 6 0 0.0000E+00
47 0 8 8 0.0000E+00 6.7882E+01 55 6
8 0 8 0.0000E+00
8 8 0 0.0000E+00
48 0 10 10 0.0000E+00 8.4853E+01 91 6
10 0 10 0.0000E+00
10 10 0 0.0000E+00
List of best grids, ordered by nkpt.
(stop at a value of kptrlen 20% larger than the target value).
(the merit factor will tend to one or two in 3 dimensions)
(and to one, two or four in 2 dimensions)
nkpt kptrlen grid# merit_factor
1 1.2000E+01 2 0.1179
4 2.4000E+01 4 0.2357
8 2.5456E+01 36 0.1406
10 3.6000E+01 6 0.3182
16 4.1569E+01 25 0.3062
20 4.8000E+01 8 0.3771
For target kptrlen= 4.0000E+01, the selected grid is number 25,
giving kptrlen= 4.1569E+01 with nkpt= 16
testkgrid : stop after analysis of a series of k-grids.
For usual production runs, set prtkpt back to 0 (the default).
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