Dear Prof. Oleg Thank you for your patience for my query. Here is my script to calculate mstar [1] from a successfully finished mstar calculation.
This is for Si only. For other systems, some parameters need to be tuned. I am not a good programmer, so the script may not look in good format. [1]. https://we.tl/t-SYldxNNner Thank you Bhamu On Thu, Mar 11, 2021 at 4:26 AM Rubel, Oleg <rub...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Dr. K. > C. Bhamu <kcbham...@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 <rub...@mcmaster.ca<mailto: > rub...@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-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: 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><mailto: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><mailto: > 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><mailto: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 > >><mailto: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>><mailto: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 > ><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 >
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