mirror of https://github.com/abinit/abinit.git
197 lines
6.8 KiB
Plaintext
197 lines
6.8 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_t62/t62.abi
|
|
- output file -> t62.abo
|
|
- root for input files -> t62i
|
|
- root for output files -> t62o
|
|
|
|
|
|
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 0.0000E+00
|
|
|
|
2 2 0 0 5.0000E-01 1.2000E+01 1 1
|
|
0 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
3 3 0 0 5.0000E-01 1.8000E+01 3 1
|
|
0 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
4 4 0 0 5.0000E-01 2.4000E+01 3 1
|
|
0 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
5 5 0 0 5.0000E-01 3.0000E+01 6 1
|
|
0 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
6 6 0 0 5.0000E-01 3.6000E+01 6 1
|
|
0 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
7 7 0 0 5.0000E-01 4.2000E+01 10 1
|
|
0 7 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
8 8 0 0 5.0000E-01 4.8000E+01 10 1
|
|
0 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
9 9 0 0 5.0000E-01 5.4000E+01 15 1
|
|
0 9 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
10 10 0 0 5.0000E-01 6.0000E+01 15 1
|
|
0 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
11 11 0 0 5.0000E-01 6.6000E+01 21 1
|
|
0 11 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
12 12 0 0 5.0000E-01 7.2000E+01 21 1
|
|
0 12 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
13 13 0 0 5.0000E-01 7.8000E+01 28 1
|
|
0 13 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
14 14 0 0 5.0000E-01 8.4000E+01 28 1
|
|
0 14 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
15 2 0 0 5.0000E-01 1.2000E+01 1 2
|
|
0 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
16 4 0 0 5.0000E-01 2.4000E+01 3 2
|
|
0 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
17 6 0 0 5.0000E-01 3.6000E+01 6 2
|
|
0 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
18 8 0 0 5.0000E-01 4.8000E+01 10 2
|
|
0 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
19 10 0 0 5.0000E-01 6.0000E+01 15 2
|
|
0 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
20 12 0 0 5.0000E-01 7.2000E+01 21 2
|
|
0 12 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
21 14 0 0 5.0000E-01 8.4000E+01 28 2
|
|
0 14 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
22 1 -1 0 5.0000E-01 8.4853E+00 1 3
|
|
1 1 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
23 2 -2 0 5.0000E-01 1.6971E+01 2 3
|
|
2 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
24 3 -3 0 5.0000E-01 2.5456E+01 4 3
|
|
3 3 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
25 4 -4 0 5.0000E-01 3.3941E+01 6 3
|
|
4 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
26 5 -5 0 5.0000E-01 4.2426E+01 9 3
|
|
5 5 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
27 6 -6 0 5.0000E-01 5.0912E+01 12 3
|
|
6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
28 7 -7 0 5.0000E-01 5.9397E+01 16 3
|
|
7 7 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
29 8 -8 0 5.0000E-01 6.7882E+01 20 3
|
|
8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
30 9 -9 0 5.0000E-01 7.6368E+01 25 3
|
|
9 9 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
31 10 -10 0 5.0000E-01 8.4853E+01 30 3
|
|
10 10 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
32 2 -2 0 5.0000E-01 1.6971E+01 2 4
|
|
2 2 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
33 4 -4 0 5.0000E-01 3.3941E+01 6 4
|
|
4 4 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
34 6 -6 0 5.0000E-01 5.0912E+01 12 4
|
|
6 6 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
35 8 -8 0 5.0000E-01 6.7882E+01 20 4
|
|
8 8 0 5.0000E-01
|
|
0 0 1 0.0000E+00
|
|
|
|
36 10 -10 0 5.0000E-01 8.4853E+01 30 4
|
|
10 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 1.2000E+01 2 0.4330
|
|
2 1.6971E+01 23 0.4330
|
|
3 2.4000E+01 4 0.5774
|
|
4 2.5456E+01 24 0.4871
|
|
6 3.6000E+01 6 0.6495
|
|
9 4.2426E+01 26 0.6014
|
|
10 4.8000E+01 8 0.6928
|
|
|
|
For target kptrlen= 4.0000E+01, the selected grid is number 26,
|
|
giving kptrlen= 4.2426E+01 with nkpt= 9
|
|
|
|
testkgrid : stop after analysis of a series of k-grids.
|
|
For usual production runs, set prtkpt back to 0 (the default).
|