[Wien] Problem for the bandstructure with PBE+SOC

[Peter Blaha]

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


Obviously, after lapw1 a step with lapwso is necessary:

x lapwso -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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20210605/825bd3c6/attachment.htm>