[QE-users] High symmetry k-point's x coordinate

[Chandraprakash Samariya]

Thanks a lot. Actually i did used 'crystal_b' and xcrysden to define high
symmetry points. I was not able to get output from 'plotband.x' thatswhy i
was worried. Thanks again for your help in understanding the 'band.dat.gnu'
output format, now i can draw the corresponding k-pts.

On Wed, Apr 3, 2019 at 4:49 PM <dv009200 at fh-muenster.de> wrote:

> If you use the crystal_b or tpiba_b option to generate your k-point path
> in the 1st irreducible Brillouin Zone its relatively easy to find the x
> coordinates of the high symmetry k-points in the dat.gnu file that is
> generated by the bands.x code.
>
> For example take the Gamma-X-W-K-Gamma-L-W path I have used for ZnS
> (zincblende structure) with 10 intermediate points between the high
> symmetry points (have a look at the pw.x input description for an
> explanation of the crystal_b or tpiba_b option):
>
> K_POINTS  (crystal_b)
> 7
> 0.000 0.000 0.000  10 !G
> 0.500 0.500 0.000  10 !X
> 0.750 0.500 0.250  10 !W
> 0.750 0.375 0.375  10 !K
> 0.000 0.000 0.000  10 !G
> 0.500 0.500 0.500  10 !L
> 0.750 0.500 0.250  10 !W
>
> The dat.gnu file contains for this example 61 corresponding x (kx) and y
> (Energy) values for each band that is calculated. The 1st point that is
> listed for each band is the Gamma point, the 11th point is the X-point,
> the 21st point is the W-point and so on. So there you can directly read
> the corresponding x-values for the high symmetry points you have chosen.
>
> Hopefully this helps.
>
> For the generation of the k-point path along these high symmetry points I
> can highly recommend XCrySDen to you (http://www.xcrysden.org/).
>
> Best Regards
>
> Dominik
>
> M.Sc. Dominik Voigt PhD Student
> Münster University of Applied Sciences
> Email: dv009200 at fh-muenster.de
>
> > I recently calculated bands using qe. I am able to plot them using
> gnuplot
> > but i am unable to find high symmetry k-point's x coordinates in
> > "band.out"
> > file. I also tried "plotband.x" but it is showing error, "error reading
> > k-pt #2".
> > So is there any other way of getting x-coordinates of high symmetry kpts
> > for band plot and is anything wrong in my "band.out" file?
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