[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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