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
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
