[Wien] Confusion regarding supercell calculation

[Tran, Fabien]

Hi,


For which reason does your band structure look odd? Did you know in advance how it would look like? Is it metallic, while you expected a band gap??


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Anupriya Nyayban <mamaniphy at gmail.com>
Sent: Friday, July 16, 2021 1:16 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Confusion regarding supercell calculation

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 ?XSY?ZURTZ)
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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