[Wien] Confusion regarding supercell calculation

[Tran, Fabien]

?The peaks in the png look indeed a bit strange. We can not have access to the eps file.


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Anupriya Nyayban <mamaniphy at gmail.com>
Sent: Saturday, July 17, 2021 3:28 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Confusion regarding supercell calculation

Dear Prof. Tran,
I have found the discrepancy  in bandstructure plot (batchband.png) when it is plotted in batch mode. There is a sharp peak along X to S, which seems to overlap with the previous levels. But I could see there is no overlap (which I expect) after analyzing and plotting (plotband.eps) the "case.spaghetti_ene" file. Both the files I have shared here via google drive link. I am confused why this has happened!
Additionally. I am curious to know when should we use the unfolding of the bandstructure?


https://drive.google.com/file/d/1oc2skbk1Vfa28OGaodlWtwXP_Z8F6HDc/view?usp=sharing

https://drive.google.com/file/d/1IuOxHlNdrOaNXaVnoFz1RC1C5Z74U8Yv/view?usp=sharing

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