<div dir="auto"><div><br><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Oct 18, 2020, 02:11 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">But your k-mesh is different from that of the paper.</blockquote></div></div><div dir="auto">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.</div><div dir="auto"></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
You have a couple of k-points between X and Y (and others=, while in the <br>
paper there are none.</blockquote></div></div><div dir="auto"><br></div><div dir="auto"></div><div dir="auto">Yes Sir this is what I was asking for.</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If you really want to reproduce his nonsense k-mesh, than you have to <br>
delete these k-points from case.klist_band.</blockquote></div></div><div dir="auto"><br></div><div dir="auto">Oka Sir, I got the point.</div><div dir="auto"><br></div><div dir="auto"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Am 17.10.2020 um 18:49 schrieb fatima DFT:<br>
> <br>
> <br>
> ---------- Forwarded message ---------<br>
> From: *fatima DFT* <<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a> <mailto:<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a>>><br>
> Date: Sat, Oct 17, 2020 at 10:15 PM<br>
> Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path<br>
> To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a> <br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>>><br>
> <br>
> <br>
> I wanted to reproduce the data from a research paper and the authors <br>
> have followed the path that I have mentioned in my previous post and <br>
> sent you a plot for the same.<br>
> <br>
> Attached is the ps file.<br>
> <br>
> <br>
> On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha <br>
> <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
> <br>
> First of all I don't understand your choice of the k-path.<br>
> <br>
> G-X and Y-G<br>
> G-T and U-G and G-V<br>
> <br>
> are identical (equivalent) directions and the bandstructures are the<br>
> same. Why would one plot this ?<br>
> <br>
> You can use only the unique directions (X-G-Z-R-G_T), but twice as many<br>
> points to make crossings/non-crossings more clesar.<br>
> <br>
> In any case, a wien2k band structure makes small empty space when a<br>
> discontinuity (like Z-R) occurs and usually labels both k-points.<br>
> How does the ps file look like ?<br>
> <br>
> Am 17.10.2020 um 18:08 schrieb fatima DFT:<br>
> > Dear Sir<br>
> > Thank you very much for your answer in the mailing list.<br>
> ><br>
> ><br>
> > I have tried to send an image in the mailing list for a clear<br>
> > explanation but may be due to file size issue it failed with<br>
> below<br>
> > message:<br>
> ><br>
> ><br>
> > Your message to Wien awaits moderator approval.<br>
> ><br>
> > So I am sending you my email here. You can reply in the mailing list.<br>
> ><br>
> > *What I am asking is attached here. I am not getting some high<br>
> symmetry<br>
> > points at a particular point.*<br>
> > *See X|Y ; Z|R; T|U points.*<br>
> ><br>
> > ---------- Forwarded message ---------<br>
> > From: *fatima DFT* <<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a><br>
> <mailto:<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a>> <mailto:<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a><br>
> <mailto:<a href="mailto:fatimadft5@gmail.com" target="_blank" rel="noreferrer">fatimadft5@gmail.com</a>>>><br>
> > Date: Sat, Oct 17, 2020 at 9:32 PM<br>
> > Subject: Re: [Wien] how to set a particular sequence of k-path<br>
> > To: A Mailing list for WIEN2k users<br>
> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
> > <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>>>><br>
> ><br>
> ><br>
> > Thank you Sir for your response<br>
> ><br>
> > What I am asking is attached here. I am not getting some high<br>
> symmetry<br>
> > points at a particular point.<br>
> > See X|Y ; Z|R; T|U points.<br>
> ><br>
> > Thank You<br>
> > Fatima<br>
> ><br>
> > On Fri, Oct 16, 2020 at 10:39 PM Peter Blaha<br>
> > <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a><br>
> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">pblaha@theochem.tuwien.ac.at</a>>>> wrote:<br>
> ><br>
> > You put all your k-points into case.klist_band (or let<br>
> xcrysden do it<br>
> > for you.<br>
> ><br>
> > The you run the bandstructure task in w2web or from the<br>
> command line:<br>
> ><br>
> > x lapw1 -band<br>
> > x spaghetti (it creates case.insp if not present)<br>
> > edit case.insp and put EF into it. Also select<br>
> lines/dots/color,...)<br>
> > x spaghetti<br>
> > It produces a plot case.sphaghetti_ps with vertical lines.<br>
> > Alternatively, you can use xmgrace to plot the agr file (also<br>
> with<br>
> > vertical lines).<br>
> ><br>
> > If you really want to use case.spaghetti_ene and plot it with<br>
> gnuplot,<br>
> > you have to write it yourself. But I would hardly know why<br>
> you want to<br>
> > do this.<br>
> ><br>
> > Am 16.10.2020 um 17:57 schrieb fatima DFT:<br>
> > > Dear Sir<br>
> > > How I can choose k-path like below<br>
> > > Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V<br>
> > ><br>
> > > I mean the vertical lines.<br>
> > ><br>
> > > I got all the points in BZ but I am wondering how these<br>
> vertical<br>
> > lines<br>
> > > are defined.<br>
> > ><br>
> > > Thank you very much<br>
> > ><br>
> > > Fatima<br>
> > ><br>
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> > --<br>
> > <br>
> --------------------------------------------------------------------------<br>
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060<br>
> Vienna<br>
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> > Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><br>
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> -- <br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank" rel="noreferrer">blaha@theochem.tuwien.ac.at</a><br>
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</blockquote></div></div></div>