[Wien] problems with parallel version of run_bandplothf_lapw

Mikhail Nestoklon nestoklon at mail.ru
Tue Jun 7 17:11:01 CEST 2022


Dear wien2k community,
I have strange problem with results of YSPBE0 calculations with spinorbit (WIEN2k 21.1). 
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? 
 
Thank you in advance.
 
Sincerely yours,
Mikhail Nestoklon
 
 
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