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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_t64/t64.abi
- output file -> t64.abo
- root for input files -> t64i
- root for output files -> t64o
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 5.0000E+00 1 1
0 1 0 5.0000E-01
0 0 1 0.0000E+00
2 2 0 0 5.0000E-01 6.0000E+00 1 1
0 1 0 5.0000E-01
0 0 1 0.0000E+00
3 2 0 0 5.0000E-01 1.0000E+01 1 1
0 2 0 5.0000E-01
0 0 1 0.0000E+00
4 3 0 0 5.0000E-01 1.2000E+01 2 1
0 2 0 5.0000E-01
0 0 1 0.0000E+00
5 3 0 0 5.0000E-01 1.5000E+01 4 1
0 3 0 5.0000E-01
0 0 1 0.0000E+00
6 4 0 0 5.0000E-01 1.8000E+01 4 1
0 3 0 5.0000E-01
0 0 1 0.0000E+00
7 4 0 0 5.0000E-01 2.0000E+01 4 1
0 4 0 5.0000E-01
0 0 1 0.0000E+00
8 5 0 0 5.0000E-01 2.4000E+01 6 1
0 4 0 5.0000E-01
0 0 1 0.0000E+00
9 5 0 0 5.0000E-01 2.5000E+01 9 1
0 5 0 5.0000E-01
0 0 1 0.0000E+00
10 6 0 0 5.0000E-01 3.0000E+01 9 1
0 5 0 5.0000E-01
0 0 1 0.0000E+00
11 7 0 0 5.0000E-01 3.5000E+01 12 1
0 6 0 5.0000E-01
0 0 1 0.0000E+00
12 8 0 0 5.0000E-01 3.6000E+01 12 1
0 6 0 5.0000E-01
0 0 1 0.0000E+00
13 8 0 0 5.0000E-01 4.0000E+01 16 1
0 7 0 5.0000E-01
0 0 1 0.0000E+00
14 9 0 0 5.0000E-01 4.2000E+01 20 1
0 7 0 5.0000E-01
0 0 1 0.0000E+00
15 9 0 0 5.0000E-01 4.5000E+01 20 1
0 8 0 5.0000E-01
0 0 1 0.0000E+00
16 10 0 0 5.0000E-01 4.8000E+01 20 1
0 8 0 5.0000E-01
0 0 1 0.0000E+00
17 10 0 0 5.0000E-01 5.0000E+01 25 1
0 9 0 5.0000E-01
0 0 1 0.0000E+00
18 11 0 0 5.0000E-01 5.4000E+01 30 1
0 9 0 5.0000E-01
0 0 1 0.0000E+00
19 11 0 0 5.0000E-01 5.5000E+01 30 1
0 10 0 5.0000E-01
0 0 1 0.0000E+00
20 12 0 0 5.0000E-01 6.0000E+01 30 1
0 10 0 5.0000E-01
0 0 1 0.0000E+00
21 13 0 0 5.0000E-01 6.5000E+01 42 1
0 11 0 5.0000E-01
0 0 1 0.0000E+00
22 14 0 0 5.0000E-01 6.6000E+01 42 1
0 11 0 5.0000E-01
0 0 1 0.0000E+00
23 14 0 0 5.0000E-01 7.0000E+01 42 1
0 12 0 5.0000E-01
0 0 1 0.0000E+00
24 15 0 0 5.0000E-01 7.2000E+01 48 1
0 12 0 5.0000E-01
0 0 1 0.0000E+00
25 15 0 0 5.0000E-01 7.5000E+01 56 1
0 13 0 5.0000E-01
0 0 1 0.0000E+00
26 16 0 0 5.0000E-01 7.8000E+01 56 1
0 13 0 5.0000E-01
0 0 1 0.0000E+00
27 16 0 0 5.0000E-01 8.0000E+01 56 1
0 14 0 5.0000E-01
0 0 1 0.0000E+00
28 17 0 0 5.0000E-01 8.4000E+01 63 1
0 14 0 5.0000E-01
0 0 1 0.0000E+00
29 2 0 0 5.0000E-01 1.0000E+01 1 2
0 2 0 5.0000E-01
0 0 1 0.0000E+00
30 4 0 0 5.0000E-01 1.2000E+01 2 2
0 2 0 5.0000E-01
0 0 1 0.0000E+00
31 4 0 0 5.0000E-01 2.0000E+01 4 2
0 4 0 5.0000E-01
0 0 1 0.0000E+00
32 6 0 0 5.0000E-01 2.4000E+01 6 2
0 4 0 5.0000E-01
0 0 1 0.0000E+00
33 6 0 0 5.0000E-01 3.0000E+01 9 2
0 6 0 5.0000E-01
0 0 1 0.0000E+00
34 8 0 0 5.0000E-01 3.6000E+01 12 2
0 6 0 5.0000E-01
0 0 1 0.0000E+00
35 8 0 0 5.0000E-01 4.0000E+01 16 2
0 8 0 5.0000E-01
0 0 1 0.0000E+00
36 10 0 0 5.0000E-01 4.8000E+01 20 2
0 8 0 5.0000E-01
0 0 1 0.0000E+00
37 10 0 0 5.0000E-01 5.0000E+01 25 2
0 10 0 5.0000E-01
0 0 1 0.0000E+00
38 12 0 0 5.0000E-01 6.0000E+01 30 2
0 10 0 5.0000E-01
0 0 1 0.0000E+00
39 14 0 0 5.0000E-01 7.0000E+01 42 2
0 12 0 5.0000E-01
0 0 1 0.0000E+00
40 16 0 0 5.0000E-01 7.2000E+01 48 2
0 12 0 5.0000E-01
0 0 1 0.0000E+00
41 16 0 0 5.0000E-01 8.0000E+01 56 2
0 14 0 5.0000E-01
0 0 1 0.0000E+00
42 18 0 0 5.0000E-01 8.4000E+01 63 2
0 14 0 5.0000E-01
0 0 1 0.0000E+00
43 1 -1 0 5.0000E-01 7.8102E+00 2 3
1 1 0 5.0000E-01
0 0 1 0.0000E+00
44 2 -1 0 5.0000E-01 1.1662E+01 3 3
2 1 0 5.0000E-01
0 0 1 0.0000E+00
45 2 -2 0 5.0000E-01 1.5620E+01 4 3
2 2 0 5.0000E-01
0 0 1 0.0000E+00
46 3 -2 0 5.0000E-01 1.9209E+01 6 3
3 2 0 5.0000E-01
0 0 1 0.0000E+00
47 3 -3 0 5.0000E-01 2.3431E+01 8 3
3 3 0 5.0000E-01
0 0 1 0.0000E+00
48 4 -3 0 5.0000E-01 2.6907E+01 10 3
4 3 0 5.0000E-01
0 0 1 0.0000E+00
49 4 -4 0 5.0000E-01 3.1241E+01 12 3
4 4 0 5.0000E-01
0 0 1 0.0000E+00
50 5 -4 0 5.0000E-01 3.4655E+01 15 3
5 4 0 5.0000E-01
0 0 1 0.0000E+00
51 5 -5 0 5.0000E-01 3.9051E+01 18 3
5 5 0 5.0000E-01
0 0 1 0.0000E+00
52 6 -5 0 5.0000E-01 4.2426E+01 21 3
6 5 0 5.0000E-01
0 0 1 0.0000E+00
53 7 -6 0 5.0000E-01 5.0210E+01 28 3
7 6 0 5.0000E-01
0 0 1 0.0000E+00
54 8 -6 0 5.0000E-01 5.3814E+01 31 3
8 6 0 5.0000E-01
0 0 1 0.0000E+00
55 8 -7 0 5.0000E-01 5.8000E+01 36 3
8 7 0 5.0000E-01
0 0 1 0.0000E+00
56 9 -7 0 5.0000E-01 6.1555E+01 40 3
9 7 0 5.0000E-01
0 0 1 0.0000E+00
57 9 -8 0 5.0000E-01 6.5795E+01 45 3
9 8 0 5.0000E-01
0 0 1 0.0000E+00
58 10 -8 0 5.0000E-01 6.9311E+01 49 3
10 8 0 5.0000E-01
0 0 1 0.0000E+00
59 10 -9 0 5.0000E-01 7.3593E+01 55 3
10 9 0 5.0000E-01
0 0 1 0.0000E+00
60 11 -9 0 5.0000E-01 7.7078E+01 60 3
11 9 0 5.0000E-01
0 0 1 0.0000E+00
61 11 -10 0 5.0000E-01 8.1394E+01 66 3
11 10 0 5.0000E-01
0 0 1 0.0000E+00
62 2 -2 0 5.0000E-01 1.5620E+01 4 4
2 2 0 5.0000E-01
0 0 1 0.0000E+00
63 4 -2 0 5.0000E-01 2.3324E+01 7 4
4 2 0 5.0000E-01
0 0 1 0.0000E+00
64 4 -4 0 5.0000E-01 3.1241E+01 12 4
4 4 0 5.0000E-01
0 0 1 0.0000E+00
65 6 -4 0 5.0000E-01 3.8419E+01 17 4
6 4 0 5.0000E-01
0 0 1 0.0000E+00
66 6 -6 0 5.0000E-01 4.6861E+01 24 4
6 6 0 5.0000E-01
0 0 1 0.0000E+00
67 8 -6 0 5.0000E-01 5.3814E+01 31 4
8 6 0 5.0000E-01
0 0 1 0.0000E+00
68 8 -8 0 5.0000E-01 6.2482E+01 40 4
8 8 0 5.0000E-01
0 0 1 0.0000E+00
69 10 -8 0 5.0000E-01 6.9311E+01 49 4
10 8 0 5.0000E-01
0 0 1 0.0000E+00
70 10 -10 0 5.0000E-01 7.8102E+01 60 4
10 10 0 5.0000E-01
0 0 1 0.0000E+00
71 12 -10 0 5.0000E-01 8.4853E+01 71 4
12 10 0 5.0000E-01
0 0 1 0.0000E+00
Note that the system is bi-dimensional.
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 1.0000E+01 3 0.7217
2 1.2000E+01 4 0.5196
4 2.0000E+01 7 0.7217
6 2.4000E+01 8 0.6928
9 3.0000E+01 10 0.7217
12 3.6000E+01 12 0.7794
16 4.0000E+01 13 0.7217
20 4.8000E+01 16 0.8314
For target kptrlen= 4.0000E+01, the selected grid is number 16,
giving kptrlen= 4.8000E+01 with nkpt= 20
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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