[Wien] problems with parallel version of run_bandplothf_lapw

[Gavin Abo]

I now have a run_lapw.patch and runsp_lapw.patch at [1] that I think 
utilizes the changes described below.  Is there any other run script 
that should also have the corresponding change (e.g., runsp_c_lapw, 
runafm_lapw, runfsm_lapw, ...)?

[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Thanks,

Gavin
WIEN2k user

On 6/8/2022 12:40 AM, Peter Blaha wrote:
> Hi,
>
> I'm NOT aware of a particular problem with run_bandplothf_lapw in 
> parallel mode.
> However, I know a severe problem of run_bandplothf due to 
> non-selfconsistency and a wrong case.vsp_old file.
>
> The problem is that   run_bandplothf  does NOT give the same 
> eigenvalues as obtained in the last scf iteration (unless you are 
> perfectly converged).
>
> The problem comes actually from   run_lapw  (or  runsp_lapw), where the
>
> cp case.vsp case.vsp_old
>
> is placed at the end of the scf cycle. It should, however, be placed 
> just before the lapw0 step.
>
> The corresponding lines in run_lapw look like:
>
> ...
> lapw0:
> # insert the following 4 lines:
> foreach i (vsp vns)
>   if (-e $file.$i ) \
>         cp $file.$i $file.${i}_old              #save last cycle
> end
> ....
> scf1:
> #foreach i (clmsum vsp vns vrespsum tausum)
> foreach i (clmsum vrespsum tausum)
>   if (-e $file.$i ) \
>         cp $file.$i $file.${i}_old              #save last cycle
> end
> ...
>
>
>
> Am 07.06.2022 um 17:11 schrieb Mikhail Nestoklon via Wien:
>> 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
>