<div dir="auto">Dear Prof. Oleg, <div dir="auto">Before sending my last email to the mailing list, I checked with the digits too.</div><div dir="auto">Also, a simple grep command can grep the nearest number from all the files present in the working directory and I used this trick too.</div><div dir="auto"><br></div><div dir="auto">I don't really don't know where is the mistake. </div><div dir="auto"><br></div><div dir="auto">Regards</div><div dir="auto">Bhamu</div><div dir="auto"><br></div><div dir="auto"><br></div><div dir="auto"><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Mar 11, 2021, 07:56 Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca">rubelo@mcmaster.ca</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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.<br>
<br>
All the best<br>
Oleg<br>
<br>
________________________________________<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a>><br>
Sent: Wednesday, March 10, 2021 11:50<br>
To: A Mailing list for WIEN2k users<br>
Subject: Re: [Wien] opticcpara crashed for mstar<br>
<br>
Dear Prof. Oleg<br>
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.<br>
<br>
But In my case, I could not find the VBM/CBM edges either in case.eneryso or in case.bands.agr/spagetti_ene.<br>
<br>
I finished two different calculations (with shifted k-mesh and unshifted k-mesh) and both can be downloaded from [1].<br>
[1] <a href="https://we.tl/t-Mhv6nv4Zlf" rel="noreferrer noreferrer" target="_blank">https://we.tl/t-Mhv6nv4Zlf</a><br>
<br>
I would be grateful to you, if you can suggest me #KP's with respect to VBM/CBM.<br>
CBM is not exactly on high-symmetry k-point.<br>
<br>
<br>
Thank you<br>
Bhamu<br>
<br>
<br>
On Tue, Mar 9, 2021 at 11:13 PM Rubel, Oleg <<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a>>> wrote:<br>
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" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a><mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">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" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a>><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">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" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>>>> on behalf of Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a><mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a>><mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">kcbhamu85@gmail.com</a><mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank" rel="noreferrer">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" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a>><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a>>><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a>><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">rubelo@mcmaster.ca</a><mailto:<a href="mailto:rubelo@mcmaster.ca" target="_blank" rel="noreferrer">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>