Dear Bhamu, it seems you have k-point index=38, band index=653. To be on a safe side, I would look for band ranges (":BANXXX") in case.scf (last iteration). The occupancies are written down in the same table. If you have questions about interpretation of :BANXXX, it will be better if you list this section for your SCF file.
Thanks Oleg ________________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com> Sent: Sunday, March 7, 2021 08:09 To: A Mailing list for WIEN2k users Subject: Re: [Wien] opticcpara crashed for mstar 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<mailto: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<mailto: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 _______________________________________________ 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