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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Dr. K. C. Bhamu <kcbham...@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 <rub...@mcmaster.ca<mailto:rub...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Dr. K. C. Bhamu <kcbham...@gmail.com<mailto:kcbham...@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 <rub...@mcmaster.ca<mailto:rub...@mcmaster.ca><mailto:rub...@mcmaster.ca<mailto:rub...@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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html