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 <[email protected]> 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 > _______________________________________________ > 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
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