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
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
