[Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

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 <rubelo at 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
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