[Wien] Problem for the bandstructure with PBE+SOC

[delamora]

I calculated IrO2 as an example with WIEN2k 19.1
"run -so"
and when I calculated the bands using the WIEN2k interface I do not see the comand
"x lapwso -p"
in the "bandstructure" section, so the bands look wierd.
If I calculate the bands in the interface and after
"x lapw2 -qtl -band -so"
I run
"x lapwso -p"
then the bands look "normal"
maybe I should run
"x lapwso -p"
before "lapw2".

My comment is that
"x lapwso -p"
should be includded in the "bandstructure" page of the interface.

Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
Enviado: sábado, 5 de junio de 2021 05:06 a. m.
Para: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Problem for the bandstructure with PBE+SOC

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



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