[Wien] Confusion regarding supercell calculation

[Peter Blaha]

Looks a bit strange because you have a funny mixture of   connected 
points with lines    and   points only.
I know such problems when one has used     x irrep  (maybe in a previous 
step) and tries to plot the bands with lines.

Please   do   rm *.irrep*  and rerun spaghetti.

Or run  x irrep  before x spaghetti (if you get then again such spikes, 
there is probably a problem in the irrep program).

PS:  Use backfolding when you want to analyse how mauch the bands have 
changed because of an impurity,......

Am 17.07.2021 um 15:28 schrieb Anupriya Nyayban:
> 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/1oc2skbk1Vfa28OGaodlWtwXP_Z8F6HDc/view?usp=sharing>
> 
> https://drive.google.com/file/d/1IuOxHlNdrOaNXaVnoFz1RC1C5Z74U8Yv/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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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