1.6 How can I plot the X-ray powder diffraction spectrum?

Use what='plot_bz' to see the spectrum corresponding to the geometry given in the pw.x input. You can also see the spectrum corresponding to a relaxed structure using for instance what='scf', asking for an atomic (cell) relaxation in the pw.x input and using lxrdp=.TRUE. variable in the THERMO_PW input. The X-ray powder diffraction spectrum is shown in a file called by default output_xrdp.ps, a name that can be changed in the THERMO_PW input. The scattering angles and intensities are also written in a file called by default output_xrdp.dat, which can also be changed in the THERMO_PW input.