[Wien] opticcpara crashed for mstar

Rubel, Oleg rubelo at mcmaster.ca
Wed Mar 10 23:55:57 CET 2021 

I am glad Si worked out. Sorry, Bhamu. You need to figure it out even if it takes more time. When searching through eigenvalues, keep in mind the number of digits. For instance, 0.383706 from case.scf can appear as 0.3837058XXXX in the eigenvalue file.

All the best
Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
Sent: Wednesday, March 10, 2021 11:50
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Oleg
I tried to follow your advice and it worked for Si case. I found VBM at  #KP1 and CBM at #KP15. The band index edges were matched with the particular KP in case.energyso.

But In my case, I could not find the VBM/CBM edges either in case.eneryso or in case.bands.agr/spagetti_ene.

I finished two different calculations (with shifted k-mesh and unshifted k-mesh) and both can be downloaded from [1].
[1] https://we.tl/t-Mhv6nv4Zlf

I would be grateful to you, if you can suggest me #KP's with respect to VBM/CBM.
CBM is not exactly on high-symmetry  k-point.


Thank you
Bhamu


On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg <rubelo at mcmaster.ca<mailto:rubelo at mcmaster.ca>> wrote:
Dear Bhamu,

to get a VBM k-point index, you would need to look for "0.383706" in your case.energyso and see which k-point this eigenvalue belongs to. For CBE, look for "0.401998" (it can be a different k-point).

In Si VBM is at Gamma, and CBM is far away from Gamma. Thus we have two different k-points. After some trials, I found that 7x7x7 unshifted k-mesh "hits" CBM of Si quite precisely.

Of course you need to be confident that the selected k-mesh "hits" the relevant extremum (extrema) of your band structure. For instance if you need Gamma, do not select a shifted mesh. When the extremum is away from the high-symmetry points and coordinates are known, it might be easier to use case.klist_band and target the point(s) of interest.

I hope it helps
Oleg

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at gmail.com>>
Sent: Tuesday, March 9, 2021 08:15
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

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<mailto:rubelo at mcmaster.ca><mailto:rubelo at mcmaster.ca<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>> on behalf of Dr. K. C. Bhamu <kcbhamu85 at gmail.com<mailto:kcbhamu85 at gmail.com><mailto:kcbhamu85 at gmail.com<mailto: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><mailto:rubelo at mcmaster.ca<mailto:rubelo at mcmaster.ca>><mailto:rubelo at mcmaster.ca<mailto:rubelo at mcmaster.ca><mailto: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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