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

[Lorenzo Paulatto]

> 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