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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_t68/t68.abi
- output file -> t68.abo
- root for input files -> t68i
- root for output files -> t68o
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 1 -1 5.0000E-01 8.0000E+00 1 1
-1 1 -1 5.0000E-01
-1 1 1 5.0000E-01
2 2 2 -2 5.0000E-01 1.6000E+01 2 1
-2 2 -2 5.0000E-01
-2 2 2 5.0000E-01
3 3 3 -3 5.0000E-01 2.4000E+01 6 1
-3 3 -3 5.0000E-01
-3 3 3 5.0000E-01
4 4 4 -4 5.0000E-01 3.2000E+01 10 1
-4 4 -4 5.0000E-01
-4 4 4 5.0000E-01
5 5 5 -5 5.0000E-01 4.0000E+01 19 1
-5 5 -5 5.0000E-01
-5 5 5 5.0000E-01
6 6 6 -6 5.0000E-01 4.8000E+01 28 1
-6 6 -6 5.0000E-01
-6 6 6 5.0000E-01
7 7 7 -7 5.0000E-01 5.6000E+01 44 1
-7 7 -7 5.0000E-01
-7 7 7 5.0000E-01
8 8 8 -8 5.0000E-01 6.4000E+01 60 1
-8 8 -8 5.0000E-01
-8 8 8 5.0000E-01
9 9 9 -9 5.0000E-01 7.2000E+01 85 1
-9 9 -9 5.0000E-01
-9 9 9 5.0000E-01
10 10 10 -10 5.0000E-01 8.0000E+01 110 1
-10 10 -10 5.0000E-01
-10 10 10 5.0000E-01
11 11 11 -11 5.0000E-01 8.8000E+01 146 1
-11 11 -11 5.0000E-01
-11 11 11 5.0000E-01
12 2 2 -2 5.0000E-01 1.6000E+01 2 2
-2 2 -2 5.0000E-01
-2 2 2 5.0000E-01
13 4 4 -4 5.0000E-01 3.2000E+01 10 2
-4 4 -4 5.0000E-01
-4 4 4 5.0000E-01
14 6 6 -6 5.0000E-01 4.8000E+01 28 2
-6 6 -6 5.0000E-01
-6 6 6 5.0000E-01
15 8 8 -8 5.0000E-01 6.4000E+01 60 2
-8 8 -8 5.0000E-01
-8 8 8 5.0000E-01
16 10 10 -10 5.0000E-01 8.0000E+01 110 2
-10 10 -10 5.0000E-01
-10 10 10 5.0000E-01
17 12 12 -12 5.0000E-01 9.6000E+01 182 2
-12 12 -12 5.0000E-01
-12 12 12 5.0000E-01
18 -3 1 1 5.0000E-01 1.3856E+01 3 3
1 1 1 5.0000E-01
1 1 -3 5.0000E-01
19 -6 2 2 5.0000E-01 2.7713E+01 8 3
2 2 2 5.0000E-01
2 2 -6 5.0000E-01
20 -9 3 3 5.0000E-01 4.1569E+01 22 3
3 3 3 5.0000E-01
3 3 -9 5.0000E-01
21 -12 4 4 5.0000E-01 5.5426E+01 40 3
4 4 4 5.0000E-01
4 4 -12 5.0000E-01
22 -15 5 5 5.0000E-01 6.9282E+01 73 3
5 5 5 5.0000E-01
5 5 -15 5.0000E-01
23 -18 6 6 5.0000E-01 8.3138E+01 112 3
6 6 6 5.0000E-01
6 6 -18 5.0000E-01
24 -6 2 2 5.0000E-01 2.7713E+01 8 4
2 2 2 5.0000E-01
2 2 -6 5.0000E-01
25 -12 4 4 5.0000E-01 5.5426E+01 40 4
4 4 4 5.0000E-01
4 4 -12 5.0000E-01
26 -18 6 6 5.0000E-01 8.3138E+01 112 4
6 6 6 5.0000E-01
6 6 -18 5.0000E-01
27 -2 2 0 0.0000E+00 1.1314E+01 3 5
0 2 0 0.0000E+00
0 2 -2 0.0000E+00
28 -4 4 0 0.0000E+00 2.2627E+01 8 5
0 4 0 0.0000E+00
0 4 -4 0.0000E+00
29 -6 6 0 0.0000E+00 3.3941E+01 16 5
0 6 0 0.0000E+00
0 6 -6 0.0000E+00
30 -8 8 0 0.0000E+00 4.5255E+01 29 5
0 8 0 0.0000E+00
0 8 -8 0.0000E+00
31 -10 10 0 0.0000E+00 5.6569E+01 47 5
0 10 0 0.0000E+00
0 10 -10 0.0000E+00
32 -12 12 0 0.0000E+00 6.7882E+01 72 5
0 12 0 0.0000E+00
0 12 -12 0.0000E+00
33 -14 14 0 0.0000E+00 7.9196E+01 104 5
0 14 0 0.0000E+00
0 14 -14 0.0000E+00
34 -16 16 0 0.0000E+00 9.0510E+01 145 5
0 16 0 0.0000E+00
0 16 -16 0.0000E+00
35 -4 4 0 0.0000E+00 2.2627E+01 8 6
0 4 0 0.0000E+00
0 4 -4 0.0000E+00
36 -8 8 0 0.0000E+00 4.5255E+01 29 6
0 8 0 0.0000E+00
0 8 -8 0.0000E+00
37 -12 12 0 0.0000E+00 6.7882E+01 72 6
0 12 0 0.0000E+00
0 12 -12 0.0000E+00
38 -16 16 0 0.0000E+00 9.0510E+01 145 6
0 16 0 0.0000E+00
0 16 -16 0.0000E+00
39 -1 1 0 0.0000E+00 5.6569E+00 1 7
0 1 0 0.0000E+00
0 1 -1 0.0000E+00
40 -3 3 0 0.0000E+00 1.6971E+01 4 7
0 3 0 0.0000E+00
0 3 -3 0.0000E+00
41 -5 5 0 0.0000E+00 2.8284E+01 10 7
0 5 0 0.0000E+00
0 5 -5 0.0000E+00
42 -7 7 0 0.0000E+00 3.9598E+01 20 7
0 7 0 0.0000E+00
0 7 -7 0.0000E+00
43 -9 9 0 0.0000E+00 5.0912E+01 35 7
0 9 0 0.0000E+00
0 9 -9 0.0000E+00
44 -11 11 0 0.0000E+00 6.2225E+01 56 7
0 11 0 0.0000E+00
0 11 -11 0.0000E+00
45 -13 13 0 0.0000E+00 7.3539E+01 84 7
0 13 0 0.0000E+00
0 13 -13 0.0000E+00
46 -15 15 0 0.0000E+00 8.4853E+01 120 7
0 15 0 0.0000E+00
0 15 -15 0.0000E+00
47 -2 2 0 0.0000E+00 1.1314E+01 3 8
0 2 0 0.0000E+00
0 2 -2 0.0000E+00
48 -6 6 0 0.0000E+00 3.3941E+01 16 8
0 6 0 0.0000E+00
0 6 -6 0.0000E+00
49 -10 10 0 0.0000E+00 5.6569E+01 47 8
0 10 0 0.0000E+00
0 10 -10 0.0000E+00
50 -14 14 0 0.0000E+00 7.9196E+01 104 8
0 14 0 0.0000E+00
0 14 -14 0.0000E+00
51 -18 18 0 0.0000E+00 1.0182E+02 195 8
0 18 0 0.0000E+00
0 18 -18 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 8.0000E+00 1 0.0589
2 1.6000E+01 2 0.2357
4 1.6971E+01 40 0.1406
6 2.4000E+01 3 0.2652
8 2.7713E+01 19 0.3062
10 3.2000E+01 4 0.3771
16 3.3941E+01 29 0.2812
19 4.0000E+01 5 0.3877
22 4.1569E+01 20 0.3758
28 4.8000E+01 6 0.4546
For target kptrlen= 4.0000E+01, the selected grid is number 20,
giving kptrlen= 4.1569E+01 with nkpt= 22
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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