[Wien] Fwd: how to set a particular sequence of k-path

[Peter Blaha]

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* <fatimadft5 at gmail.com <mailto:fatimadft5 at 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 at zeus.theochem.tuwien.ac.at 
> <mailto:wien at 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 
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at 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
>      >
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>     -- 
>     --------------------------------------------------------------------------
>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>     Email: blaha at theochem.tuwien.ac.at
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------