<div dir="ltr"><div class="gmail_default" style="font-size:large">Dear Prof. Oleg</div><div class="gmail_default" style="font-size:large">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.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">But In my case, I could not find the VBM/CBM edges either in case.eneryso or in case.bands.agr/spagetti_ene.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I finished two different calculations (with shifted k-mesh and unshifted k-mesh) and both can be downloaded from [1].</div><div class="gmail_default" style="font-size:large">[1] <a href="https://we.tl/t-Mhv6nv4Zlf">https://we.tl/t-Mhv6nv4Zlf</a></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I would be grateful to you, if you can suggest me #KP's with respect to VBM/CBM.</div><div class="gmail_default" style="font-size:large">CBM is not exactly on high-symmetry k-point.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Thank you</div><div class="gmail_default" style="font-size:large">Bhamu</div><div class="gmail_default" style="font-size:large"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Bhamu,<br>
<br>
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).<br>
<br>
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.<br>
<br>
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.<br>
<br>
I hope it helps<br>
Oleg<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>><br>
Sent: Tuesday, March 9, 2021 08:15<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] opticcpara crashed for mstar<br>
<br>
Dear Prof. Oleg<br>
Sorry for the late reply. As we have the opposite time zone so I am replying according to your office time.<br>
<br>
My previous information was from pbe.spaghetti_ene.<br>
<br>
Here is the relevant part from case.scf.<br>
<br>
Bandranges (emin - emax) and occupancy:<br>
:BAN00066: 66 0.218900 0.284902 1.00000000<br>
:BAN00067: 67 0.281755 0.322256 1.00000000<br>
:BAN00068: 68 0.281755 0.322256 1.00000000<br>
:BAN00069: 69 0.287914 0.335582 1.00000000<br>
:BAN00070: 70 0.287914 0.335582 1.00000000<br>
:BAN00071: 71 0.294157 0.351734 1.00000000<br>
:BAN00072: 72 0.294157 0.351734 1.00000000<br>
:BAN00073: 73 0.301071 0.368987 1.00000000<br>
:BAN00074: 74 0.301071 0.368987 1.00000000<br>
:BAN00075: 75 0.340059 0.383706 1.00000000<br>
:BAN00076: 76 0.340059 0.383706 1.00000000 VBM<br>
:BAN00077: 77 0.401998 0.551266 0.00000000 CBM<br>
:BAN00078: 78 0.401998 0.551266 0.00000000<br>
:BAN00079: 79 0.472834 0.603663 0.00000000<br>
:BAN00080: 80 0.472834 0.603663 0.00000000<br>
:BAN00081: 81 0.556737 0.634231 0.00000000<br>
Energy to separate low and high energystates: -0.57035<br>
<br>
Just above this part, I see<br>
:KPT : NUMBER OF K-POINTS: 40<br>
0.0 0.0 angle (M,z), angle (M,x) deg<br>
<br>
SPIN-ORBIT EIGENVALUES:<br>
K= 0.14286 0.14286 0.14286 1 (In case of "Si" it is 0 0 0 so you took KP =1?)<br>
MATRIX SIZE= 552 WEIGHT= 8.00<br>
<br>
Does it mean that I should look for #KP 1? and then of course, bandinxed 75,76 for VBM and CBM, respectively.<br>
But in case of Si, you took #KP =1 for VBM and #KP=15 for CBM.<br>
So now the band index is clear to me.<br>
<br>
My next query is, how can I know #KP for VBM and CBM?<br>
<br>
Sorry for the long conversation.<br>
<br>
Thank you<br>
Bhamu<br>
<br>
On Mon, Mar 8, 2021 at 8:48 PM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>>> wrote:<br>
Dear Bhamu,<br>
<br>
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.<br>
<br>
Thanks<br>
Oleg<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a><mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>>><br>
Sent: Sunday, March 7, 2021 08:09<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] opticcpara crashed for mstar<br>
<br>
Dear Prof. Oleg<br>
Sorry to interrupt you.<br>
Earlier I was looking for the wrong file.<br>
My case.klist has 40 k-points and thus #KP also varies upto 40.<br>
>From my eigenvalue file, my VBM lies on band index=38 (XX)<br>
row number KP(YY) ENE<br>
653 1.08800 -0.04699<br>
So according to your hint, I should look for #KP 653 and then index number 38.<br>
But I have #KP upto 40.<br>
You also mentioned occupancy, but I could not understand it.<br>
<br>
Could you please correct me?<br>
<br>
Thank you in advance.<br>
Regards<br>
Bhamu<br>
<br>
<br>
<br>
<br>
<br>
<br>
On Thu, Mar 4, 2021 at 10:51 PM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank">rubelo@mcmaster.ca</a>>>> wrote:<br>
Oh, sorry about the misunderstanding. In your previous correspondence it sounded as you had a confusion about which klist file is used.<br>
<br>
> 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.<br>
<br>
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.<br>
<br>
I hope it answers the question<br>
Oleg<br>
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</blockquote></div>