[Wien] problems with parallel version of run_bandplothf_lapw

[Lyudmila Dobysheva]

08.06.2022 15:16, Mikhail Nestoklon via Wien wrote:
> For klist_band I used xcrysden and chose the special points.
> What can be wrong with this file? Note that the problem occurs only 
> after lapwso stage.
> P.S. The file is in attachment. Looks fine to me

Yes, it's good.


>     Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien
>     <wien at zeus.theochem.tuwien.ac.at>:
>     07.06.2022 19:11, Mikhail Nestoklon via Wien wrote:
>      > After lapw cycle (run_lapw -p -so -hf -redklist) I save the
>     calculations
>      > and run ‘run_bandplothf_lapw -p -redklist -so’.
>      > I expect the energies to be in case.energyhfso file, but this file is
>      > corrupted.
> 
>     I remember that similar strange things happened when the stage "Create
>     case.klist band" had been conducted in a wrong way.
>     How did you make it? Number of k-points is suspicious.
> 
>     Best wishes
>     Lyudmila Dobysheva

>     For my calculations, the klist_band has ~200 k points and it is split in 4 files with ~50 k points each. The resulting case.energyhfso_1, case.energyhfso_2, case.energyhfso_3, case.energyhfso_4
>      > files contain the same k points which may be found in klist_band_?
>      > files, but the case.energyhfso file contains only first 29 k
>     points from
>      > each of them. In addition, they have the same enumeration as
>      > in klist_band_? files and not in case.klist_band (i.e., after
>     29th k it
>      > is 1st again and so on). With case.energyhf the numbering of k
>     points is
>      > correct: it is consistent with the main case.klist_band file.
>      > Is there something wrong with run_bandplothf_lapw or I am
>     misusing it?
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