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]
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,
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.
Sincerely
Mikhail
P.S. The file is in attachment. Looks fine to me.
>Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien
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
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
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
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