[Wien] Problem for the bandstructure with PBE+SOC

[Fecher, Gerhard]

Hi Pablo,
I assume you mean w2web when you talk about the "interface".

If you used w2web from the beginning through all steps correctly, then there should be the coommand
x lapwso (-up)
right after
x lapw1 (-up , dn)
when calculating the "Bandstructure" from "Tasks"

this is usually also the work flow for other calculations with spin orbit interaction, if you need lapw1 then you need afterwards lapwso.

x lapw2 -qtl -band  is only needed if you wish to plot the band character

I don't know about a command "run -so"  !?

Did you start the scf cycle from "run SCF" and marked the box with spinorbit ?

Ciao
Gerhard


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora at unam.mx]
Gesendet: Mittwoch, 8. September 2021 19:40
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Problem for the bandstructure with PBE+SOC

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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