[Wien] opticcpara crashed for mstar
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Thu Mar 11 07:36:39 CET 2021
I believe I have figured it out.
Will update you.
Thank you
Bhamu
On Thu, Mar 11, 2021 at 4:26 AM Rubel, Oleg <rubelo at mcmaster.ca> wrote:
> 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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