[Wien] opticcpara crashed for mstar

[Dr. K. C. Bhamu]

Dear Prof. Oleg
Sorry for the late reply. As we have the opposite time zone so I am
replying according to your office time.

My previous information was from pbe.spaghetti_ene.

Here is the relevant part from case.scf.

         Bandranges (emin - emax) and occupancy:
:BAN00066:  66    0.218900    0.284902  1.00000000
:BAN00067:  67    0.281755    0.322256  1.00000000
:BAN00068:  68    0.281755    0.322256  1.00000000
:BAN00069:  69    0.287914    0.335582  1.00000000
:BAN00070:  70    0.287914    0.335582  1.00000000
:BAN00071:  71    0.294157    0.351734  1.00000000
:BAN00072:  72    0.294157    0.351734  1.00000000
:BAN00073:  73    0.301071    0.368987  1.00000000
:BAN00074:  74    0.301071    0.368987  1.00000000
:BAN00075:  75    0.340059    0.383706  1.00000000

*:BAN00076:  76    0.340059    0.383706  1.00000000  VBM:BAN00077:  77
 0.401998    0.551266  0.00000000  CBM*
:BAN00078:  78    0.401998    0.551266  0.00000000
:BAN00079:  79    0.472834    0.603663  0.00000000
:BAN00080:  80    0.472834    0.603663  0.00000000
:BAN00081:  81    0.556737    0.634231  0.00000000
        Energy to separate low and high energystates:   -0.57035

Just above this part, I see
:KPT   :      NUMBER OF K-POINTS:     40
   0.0   0.0 angle (M,z), angle (M,x) deg

        SPIN-ORBIT EIGENVALUES:
     K=   0.14286   0.14286   0.14286     *1  (In case of "Si" it is 0 0 0
so you took KP =1?)*
      MATRIX SIZE=  552   WEIGHT= 8.00

Does it mean that I should look for #KP 1? and then of course, bandinxed
75,76 for VBM and CBM, respectively.
But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.
So now the band index is clear to me.

My next query is, how can I know #KP for VBM and CBM?

Sorry for the long conversation.

Thank you
Bhamu

On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg <rubelo at mcmaster.ca> wrote:

> 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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