[Wien] Problem for the bandstructure with PBE+SOC

Anupriya Nyayban Sat, 05 Jun 2021 01:13:23 -0700

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

 

Re: [Wien] Problem for the bandstructure with PBE+SOC

Peter Blaha Sat, 05 Jun 2021 03:06:37 -0700

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.