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

[dv009200 at fh-muenster.de]

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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