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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