[Wien] opticcpara crashed for mstar

[Rubel, Oleg]

Dear Bhamu,

it seems you have k-point index=38, band index=653. To be on a safe side, I would look for band ranges (":BANXXX") in case.scf (last iteration). The occupancies are written down in the same table. If you have questions about interpretation of :BANXXX, it will be better if you list this section for your SCF file.

Thanks
Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Sunday, March 7, 2021 08:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

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<mailto: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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