Re: [Wien] opticcpara crashed for mstar
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
Re: [Wien] opticcpara crashed for mstar
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 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 > 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
Re: [Wien] opticcpara crashed for mstar
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 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
Re: [Wien] opticcpara crashed for mstar
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 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 > ___ 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
