[Wien] problems with parallel version of run_bandplothf_lapw

[Peter Blaha]

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
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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