Dear Prof. Oleg, I could not understand how to find the mstar for CBM and VBM. I came across [1], where you are talking about case.klist_band. I understand that the position of "G" Point is at 13 in that case so we need to consider KP-13. Then the entry under KP-13 covers the band index. We can get the band index from the case.bands.agr file. Please correct me if I am wrong.
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. In my case.bands.agr the VBM band index is 75. So what I understand is I should find the 75th band index in mstar output file under KP-X (but here X is unknown for me as case.klist file has only 20 k-points). I am keeping my all necessary files here [2]. NOTE: I did not use case.klist_band file for the calculation and I am keeping case.klist_band and case.bands.agr files [2] from my previously finished calculation for band structure. [1]. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20713.html [2]. https://we.tl/t-FsnY88gTgx Thank you Bhamu On Thu, Mar 4, 2021 at 3:01 AM Rubel, Oleg <rub...@mcmaster.ca> wrote: > You are right, it is not a universal line. It implies that the system is > not magnetic (N at the end). Also, it avoids relativistic local orbitals > (RLOs), which is default in init_so_lapw. I cannot point to a reference, > but it seems that optic is not compatible with RLOs? (Maybe someone can > comment.) > > Thank you > 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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