[Wien] problems with parallel version of run_bandplothf_lapw

[Lyudmila Dobysheva]

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.
> 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?

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

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