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>>
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>>
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>> 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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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