[Wien] hf error -monolayer
Brik Hamida
hmd.brik at gmail.com
Wed Jun 21 22:50:30 CEST 2023
Dear Fabien
Thank you for your reply.
Indeed the two files are generared.
I executed run_kgenhf_lapw -hf -redklist with : k-mesh (eg. 4x4x4) and
commensurate reduced k-mesh (eg. 2x2x2).
*case.klist :*
1 0 0 0 4 1.0 -7.0 1.5 0
k, div: ( 4 4 4)
2 0 0 1 4 2.0
3 0 0 2 4 1.0
4 0 1 0 4 6.0
5 0 1 1 4 12.0
6 0 1 2 4 6.0
7 0 2 0 4 3.0
8 0 2 1 4 6.0
9 0 2 2 4 3.0
10 1 1 0 4 6.0
11 1 1 1 4 12.0
12 1 1 2 4 6.0
END
*case.kgen:*
12 72 2.604166666667E-03 101 1
4 1 2 4 4 4
1 2 4 5 4 1
2 5 5 8 1 4
4 5 4 1 4 5
5 4 2 3 5 5
4 2 3 5 6 4
2 3 6 6 4 2
4 4 5 8 2 4
5 5 8 2 5 5
6 4 2 5 6 6
4 3 5 5 6 8
3 5 6 6 8 4
4 5 10 4 4 4
5 11 4 4 4 10
11 4 4 5 5 10
8 4 5 5 11 8
4 5 7 10 4 4
5 7 11 4 4 5
8 10 8 4 5 8
11 4 4 5 10 11
8 4 7 8 10 4
4 7 8 11 8 4
7 10 11 4 4 8
10 11 8 5 5 6
11 4 5 5 6 12
4 5 5 10 11 4
5 5 11 12 4 5
6 6 11 8 5 6
6 12 8 5 6 8
11 4 5 6 8 12
4 5 6 9 11 8
5 6 9 12 4 5
6 11 12 4 5 7
8 10 8 5 7 8
11 4 5 7 10 11
8 5 8 9 11 4
5 8 9 12 8 5
8 10 11 8 5 8
11 12 4 5 9 11
12 4 6 6 11 12
4 6 8 9 11 8
6 8 9 12 4 6
8 11 12 8 6 9
11 12 4 7 8 10
10 4 7 8 10 11
4 7 8 11 11 8
7 10 10 11 4 7
10 11 11 4 8 9
11 11 4 8 9 11
12 4 8 9 12 12
4 8 10 10 11 8
8 10 11 11 8 8
11 11 12 4 8 11
12 12 4 9 11 11
12 8 9 11 12 12
4 10 10 10 11 4
10 10 11 11 4 10
11 11 11 4 11 11
11 12 4 11 11 12
12 4 11 12 12 12
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0
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