[Wien] Problem for the bandstructure with PBE+SOC

[Laurence Marks]

When you are doing the "-band" part, where is the lapwso? Look at how runsp
-so is running, and please think about it carefully.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, Jun 5, 2021, 03:13 Anupriya Nyayban <mamaniphy at gmail.com> wrote:

> Dear experts and users,
>
> I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE
> successfully from wien2k 19.1. I have followed steps below to calculate the
> bandstructure with PBE+SOC (in a seperate directory):
> 1) Initialization has been done in batch mode (with init_lapw)
> 2) run_lapw -p
> 3) save_lapw case_nrel
> 4) init_so_lapw (Non polarised, RLO is not added)
> 5) run_lapw -p -so
> 6) generated the file case.klist_band (from xcrysden and the direction is
> ΓXSYΓZURTZ).
> 7) x lapw1 -band -p
> 8) x lapw2 -band -qtl -p -so
> 9) Fermi energy is set  in case.insp (from case.scf2)
> 10) x spaghetti -p -so
> The steps from 2 to 10 are done from terminal and all steps are run
> without error but the bandstructure looks weird. I am unable to find whats
> going wrong.
>
>
>
>
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
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