[Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

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 <rubelo at mcmaster.ca> 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
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