[Wien] Confusion regarding supercell calculation

Anupriya Nyayban mamaniphy at gmail.com
Fri Jul 16 13:16:18 CEST 2021


Dear experts and users,

I have run the bandstructure calculation with a total k of 100 for a 2*2*2
supercell with the following steps:
1) created case.klist_band (along ΓXSYΓZURTZ)
2) x lapw1 -band
3) x lapw2 -band -qtl
4) edited the case.insp with Fermi energy value
5) x spaghetti
After plotting the bandstructure, I have found that there is a overlapping
of different states and it looks very odd. Do I miss something or unfolding
of the bandstructure could be a solution?
Looking forward to hearing from you.

-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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