mirror of https://github.com/abinit/abinit.git
345 lines
12 KiB
Plaintext
345 lines
12 KiB
Plaintext
|
|
.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_t65/t65.abi
|
|
- output file -> t65.abo
|
|
- root for input files -> t65i
|
|
- root for output files -> t65o
|
|
|
|
|
|
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 0 5.0000E-01 6.8829E+00 1 1
|
|
-1 1 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
2 2 2 0 5.0000E-01 9.8298E+00 1 1
|
|
-1 1 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
3 2 2 0 5.0000E-01 1.3766E+01 2 1
|
|
-2 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
4 3 3 0 5.0000E-01 1.9660E+01 3 1
|
|
-2 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
5 3 3 0 5.0000E-01 2.0649E+01 5 1
|
|
-3 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
6 4 4 0 5.0000E-01 2.7532E+01 6 1
|
|
-3 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
7 5 5 0 5.0000E-01 2.9489E+01 8 1
|
|
-3 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
8 5 5 0 5.0000E-01 3.4415E+01 10 1
|
|
-4 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
9 6 6 0 5.0000E-01 3.9319E+01 12 1
|
|
-4 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
10 6 6 0 5.0000E-01 4.1298E+01 15 1
|
|
-5 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
11 7 7 0 5.0000E-01 4.8180E+01 18 1
|
|
-5 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
12 8 8 0 5.0000E-01 4.9149E+01 20 1
|
|
-5 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
13 8 8 0 5.0000E-01 5.5063E+01 24 1
|
|
-6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
14 9 9 0 5.0000E-01 5.8979E+01 27 1
|
|
-6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
15 9 9 0 5.0000E-01 6.1946E+01 32 1
|
|
-7 7 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
16 10 10 0 5.0000E-01 6.8809E+01 35 1
|
|
-7 7 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
17 10 10 0 5.0000E-01 6.8829E+01 40 1
|
|
-8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
18 11 11 0 5.0000E-01 7.5712E+01 44 1
|
|
-8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
19 12 12 0 5.0000E-01 7.8639E+01 48 1
|
|
-8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
20 12 12 0 5.0000E-01 8.2595E+01 54 1
|
|
-9 9 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
21 2 2 0 5.0000E-01 1.3766E+01 2 2
|
|
-2 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
22 4 4 0 5.0000E-01 1.9660E+01 4 2
|
|
-2 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
23 4 4 0 5.0000E-01 2.7532E+01 8 2
|
|
-4 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
24 6 6 0 5.0000E-01 3.9319E+01 12 2
|
|
-4 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
25 6 6 0 5.0000E-01 4.1298E+01 18 2
|
|
-6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
26 8 8 0 5.0000E-01 5.5063E+01 24 2
|
|
-6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
27 10 10 0 5.0000E-01 5.8979E+01 30 2
|
|
-6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
28 10 10 0 5.0000E-01 6.8829E+01 40 2
|
|
-8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
29 12 12 0 5.0000E-01 7.8639E+01 48 2
|
|
-8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
30 12 12 0 5.0000E-01 8.2595E+01 60 2
|
|
-10 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
31 2 0 0 5.0000E-01 1.2000E+01 2 3
|
|
0 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
32 3 1 0 5.0000E-01 1.6915E+01 4 3
|
|
1 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
33 4 0 0 5.0000E-01 2.4000E+01 6 3
|
|
0 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
34 5 1 0 5.0000E-01 2.8511E+01 9 3
|
|
1 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
35 6 0 0 5.0000E-01 3.6000E+01 12 3
|
|
0 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
36 7 1 0 5.0000E-01 4.0344E+01 16 3
|
|
1 7 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
37 8 2 0 5.0000E-01 4.5321E+01 19 3
|
|
2 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
38 9 1 0 5.0000E-01 5.2253E+01 25 3
|
|
1 9 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
39 10 2 0 5.0000E-01 5.7022E+01 29 3
|
|
2 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
40 11 1 0 5.0000E-01 6.4196E+01 36 3
|
|
1 11 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
41 12 2 0 5.0000E-01 6.8826E+01 41 3
|
|
2 12 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
42 13 3 0 5.0000E-01 7.3808E+01 47 3
|
|
3 13 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
43 14 2 0 5.0000E-01 8.0688E+01 55 3
|
|
2 14 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
44 4 0 0 5.0000E-01 2.4000E+01 6 4
|
|
0 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
45 6 2 0 5.0000E-01 3.3830E+01 11 4
|
|
2 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
46 8 0 0 5.0000E-01 4.8000E+01 20 4
|
|
0 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
47 10 2 0 5.0000E-01 5.7022E+01 29 4
|
|
2 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
48 12 0 0 5.0000E-01 7.2000E+01 42 4
|
|
0 12 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
49 14 2 0 5.0000E-01 8.0688E+01 55 4
|
|
2 14 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
50 1 0 0 5.0000E-01 6.0000E+00 1 5
|
|
0 1 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
51 2 1 0 5.0000E-01 9.8298E+00 2 5
|
|
1 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
52 3 0 0 5.0000E-01 1.8000E+01 4 5
|
|
0 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
53 4 1 0 5.0000E-01 2.2660E+01 6 5
|
|
1 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
54 5 0 0 5.0000E-01 3.0000E+01 9 5
|
|
0 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
55 6 1 0 5.0000E-01 3.4413E+01 12 5
|
|
1 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
56 7 2 0 5.0000E-01 3.9538E+01 15 5
|
|
2 7 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
57 8 1 0 5.0000E-01 4.6293E+01 20 5
|
|
1 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
58 9 2 0 5.0000E-01 5.1154E+01 24 5
|
|
2 9 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
59 10 1 0 5.0000E-01 5.8222E+01 30 5
|
|
1 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
60 11 2 0 5.0000E-01 6.2915E+01 35 5
|
|
2 11 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
61 12 3 0 5.0000E-01 6.7981E+01 40 5
|
|
3 12 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
62 13 2 0 5.0000E-01 7.4751E+01 48 5
|
|
2 13 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
63 14 3 0 5.0000E-01 7.9660E+01 54 5
|
|
3 14 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
64 15 2 0 5.0000E-01 8.6633E+01 63 5
|
|
2 15 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
65 2 0 0 5.0000E-01 1.2000E+01 2 6
|
|
0 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
66 4 2 0 5.0000E-01 1.9660E+01 5 6
|
|
2 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
67 6 0 0 5.0000E-01 3.6000E+01 12 6
|
|
0 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
68 8 2 0 5.0000E-01 4.5321E+01 19 6
|
|
2 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
69 10 0 0 5.0000E-01 6.0000E+01 30 6
|
|
0 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
70 12 2 0 5.0000E-01 6.8826E+01 41 6
|
|
2 12 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
71 14 4 0 5.0000E-01 7.9076E+01 52 6
|
|
4 14 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
72 16 2 0 5.0000E-01 9.2585E+01 71 6
|
|
2 16 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 9.8298E+00 2 0.6184
|
|
2 1.3766E+01 3 0.6064
|
|
3 1.9660E+01 4 0.8245
|
|
5 2.0649E+01 5 0.5458
|
|
6 2.7532E+01 6 0.8085
|
|
8 2.9489E+01 7 0.6957
|
|
9 3.0000E+01 54 0.6400
|
|
10 3.4415E+01 8 0.7580
|
|
12 3.9319E+01 9 0.8245
|
|
15 4.1298E+01 10 0.7277
|
|
18 4.8180E+01 11 0.8254
|
|
|
|
For target kptrlen= 4.0000E+01, the selected grid is number 10,
|
|
giving kptrlen= 4.1298E+01 with nkpt= 15
|
|
|
|
testkgrid : stop after analysis of a series of k-grids.
|
|
For usual production runs, set prtkpt back to 0 (the default).
|