On Sun, Oct 18, 2020, 02:11 Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
> But your k-mesh is different from that of the paper. No, I took the symmetry points according to paper. I have 500 total k-points so it has some point in between X-Y and others. > > You have a couple of k-points between X and Y (and others=, while in the > paper there are none. Yes Sir this is what I was asking for. If you really want to reproduce his nonsense k-mesh, than you have to > delete these k-points from case.klist_band. Oka Sir, I got the point. Am 17.10.2020 um 18:49 schrieb fatima DFT: > > > > > > ---------- Forwarded message --------- > > From: *fatima DFT* <fatimad...@gmail.com <mailto:fatimad...@gmail.com>> > > Date: Sat, Oct 17, 2020 at 10:15 PM > > Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path > > To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at > > <mailto:wien@zeus.theochem.tuwien.ac.at>> > > > > > > I wanted to reproduce the data from a research paper and the authors > > have followed the path that I have mentioned in my previous post and > > sent you a plot for the same. > > > > Attached is the ps file. > > > > > > On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha > > <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> > wrote: > > > > First of all I don't understand your choice of the k-path. > > > > G-X and Y-G > > G-T and U-G and G-V > > > > are identical (equivalent) directions and the bandstructures are the > > same. Why would one plot this ? > > > > You can use only the unique directions (X-G-Z-R-G_T), but twice as > many > > points to make crossings/non-crossings more clesar. > > > > In any case, a wien2k band structure makes small empty space when a > > discontinuity (like Z-R) occurs and usually labels both k-points. > > How does the ps file look like ? > > > > Am 17.10.2020 um 18:08 schrieb fatima DFT: > > > Dear Sir > > > Thank you very much for your answer in the mailing list. > > > > > > > > > I have tried to send an image in the mailing list for a clear > > > explanation but may be due to file size issue it failed with > > below > > > message: > > > > > > > > > Your message to Wien awaits moderator approval. > > > > > > So I am sending you my email here. You can reply in the mailing > list. > > > > > > *What I am asking is attached here. I am not getting some high > > symmetry > > > points at a particular point.* > > > *See X|Y ; Z|R; T|U points.* > > > > > > ---------- Forwarded message --------- > > > From: *fatima DFT* <fatimad...@gmail.com > > <mailto:fatimad...@gmail.com> <mailto:fatimad...@gmail.com > > <mailto:fatimad...@gmail.com>>> > > > Date: Sat, Oct 17, 2020 at 9:32 PM > > > Subject: Re: [Wien] how to set a particular sequence of k-path > > > To: A Mailing list for WIEN2k users > > <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>>> > > > > > > > > > Thank you Sir for your response > > > > > > What I am asking is attached here. I am not getting some high > > symmetry > > > points at a particular point. > > > See X|Y ; Z|R; T|U points. > > > > > > Thank You > > > Fatima > > > > > > On Fri, Oct 16, 2020 at 10:39 PM Peter Blaha > > > <pbl...@theochem.tuwien.ac.at > > <mailto:pbl...@theochem.tuwien.ac.at> > > <mailto:pbl...@theochem.tuwien.ac.at > > <mailto:pbl...@theochem.tuwien.ac.at>>> wrote: > > > > > > You put all your k-points into case.klist_band (or let > > xcrysden do it > > > for you. > > > > > > The you run the bandstructure task in w2web or from the > > command line: > > > > > > x lapw1 -band > > > x spaghetti (it creates case.insp if not present) > > > edit case.insp and put EF into it. Also select > > lines/dots/color,...) > > > x spaghetti > > > It produces a plot case.sphaghetti_ps with vertical lines. > > > Alternatively, you can use xmgrace to plot the agr file (also > > with > > > vertical lines). > > > > > > If you really want to use case.spaghetti_ene and plot it with > > gnuplot, > > > you have to write it yourself. But I would hardly know why > > you want to > > > do this. > > > > > > Am 16.10.2020 um 17:57 schrieb fatima DFT: > > > > Dear Sir > > > > How I can choose k-path like below > > > > Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V > > > > > > > > I mean the vertical lines. > > > > > > > > I got all the points in BZ but I am wondering how these > > vertical > > > lines > > > > are defined. > > > > > > > > Thank you very much > > > > > > > > Fatima > > > > > > > > _______________________________________________ > > > > 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 > > > > > > > > > > -- > > > > > > -------------------------------------------------------------------------- > > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 > > Vienna > > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > > Email: bl...@theochem.tuwien.ac.at > > <mailto:bl...@theochem.tuwien.ac.at> > > > <mailto:bl...@theochem.tuwien.ac.at > > <mailto:bl...@theochem.tuwien.ac.at>> WIEN2k: > http://www.wien2k.at > > > WWW: > > > > > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > > > > > > > > _______________________________________________ > > > 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 > > > > > > > -- > > > -------------------------------------------------------------------------- > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > > Email: bl...@theochem.tuwien.ac.at > > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at > > WWW: > > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > > > > > _______________________________________________ > > 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 > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > 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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