Dear Prof. Oleg Sorry to interrupt you. Earlier I was looking for the wrong file. My case.klist has 40 k-points and thus #KP also varies upto 40. >From my eigenvalue file, my VBM lies on band index=38 (XX) row number KP(YY) ENE 653 1.08800 -0.04699 So according to your hint, I should look for #KP 653 and then index number 38. But I have #KP upto 40. You also mentioned occupancy, but I could not understand it.
Could you please correct me? Thank you in advance. Regards Bhamu On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg <rub...@mcmaster.ca> wrote: > Oh, sorry about the misunderstanding. In your previous correspondence it > sounded as you had a confusion about which klist file is used. > > > In my case the CBM/CMB is at N-point which is located at 622 row number > in case.klist_band. But I have only 20 K-points in my case.klist and thus > the total KP in mstar output file is also 20. > > To get band edges, I would check an eigenvalues file to identify band > number XX, k point number YY, occupancy. Then look for a line "# KP: YY" > and band XX below that in the output of mstar. > > I hope it answers the question > Oleg > _______________________________________________ > 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 >
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