[Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
Sorry to interrupt you.
Earlier I was looking for the wrong file.
My case.klist has 40 k-points and thus #KP also varies upto 40.
>From my eigenvalue file, my VBM lies on band index=38 (XX)
row number   KP(YY)  ENE
653            1.08800    -0.04699
So according to your hint, I should look for #KP 653 and then index number
38.
But I have #KP upto 40.
You also mentioned occupancy, but I could not understand it.

Could you please correct me?

Thank you in advance.
Regards
Bhamu






On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> 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
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