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 <[email protected]> on behalf of Dr. K. C.
Bhamu <[email protected]>
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
<[email protected]<mailto:[email protected]>> 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
_______________________________________________
Wien mailing list
[email protected]<mailto:[email protected]>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
