Dear Prof Oleg I understand the procedure with case.klist or case.klist_band. my question was not for the procedure. My question is how to get m* from my attached files mstar output file? I couldn't identify the KP index that has the m* for request VBM and cbm. Please have a look on my supplied files.
Thank you very much Bhamu On Fri, Mar 5, 2021, 00:49 Rubel, Oleg <[email protected]> wrote: > Dear Bhamu, > > mstar gets k points from case.mommat2[up/dn] file. It is create by OPTIC. > The OPTIC, in turn, gets k points from vector files. Thus you need to have > right k points in the vector files. > > The procedure described in > https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) has a > part > > # WFs and eigenvalues with increased band range > x lapw1 > x lapwso > > This will use case.klist (not case.klist_band) to generate vector files at > LAPW1 step. Then it propagates to LAPWSO and OPTIC. > If you want k points from case.klist_band, we need to generate vector > files with (-band) option in LAPW1 > > # WFs and eigenvalues with increased band range > x lapw1 -band > x lapwso > > There are not other changes in the workflow. Then k points from > case.klist_band propagate into LAPWSO, OPTIC, and mstar eventually. > > Best regards > Oleg > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html >
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