[QE-users] Three-dimensional plot of a band structure

[Reza Shojaei]

Dear Arena,

If you have already have the outputs you can easily plot band structure
using "gnuplot".

Reza

On Sat, May 4, 2019 at 12:48 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> > Any advice how to create 3D plot of a band structure in QE? It means,
> for example, axis x == kx,  y = ky and z = E ?
>
> Dear Arena,
> there are two problems here:
> 1. compute the bands in a list of k-points that form a 2D surface
> 2. plot these points
>
> 1. Can be done by hand, by generating the list of k-points with mathlab
> or similar software, or it can be done marginally easier by using the
> "tpiba_c" option in the KPOINTS card. Check the INPUT_PW.html manual
> that you can find in PW/Doc or online.
> Of course, this list of k-points must be computed with pw.x as a non
> self-consistent BANDS calculation, starting from a well converged total
> energy calculation.
>
> 2. You can extract the list of points and energies using bands.x, be
> sure to use the plot_2d=.true. option to get a file suitable for the
> kind of plot you need. Then you should be able to plot it with gnuplot
>    plot "file.dat" using 1:2:3 with image
> or any other plotting software
>
> hth
>
>
> --
> Lorenzo Paulatto - Paris
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