This is a repository (under construction) of information with pointers on how to analyze and plot particular items of data generated by Siesta.
Some of the tools mentioned in this how-to are covered in this slide presentation by Andrei Postnikov.
gnubandsprogram (with the modern options), plus gnuplot. See examples here.
For this, the eig2bxsf tool can be used.
There are three (or more, with sisl) options to plot magnitudes that reside on the real-space grid (densities, potentials, LDOS, etc):
.RHO file with g2c_ng (former grid2cube)
.RHO file with rho2xsf (or rho2vesta)
denchar(See the manual here.)
There is no standard way to plot these. Suggestions are welcome for visualization tools.
Using the standard block in the fdf file and post-processing the .PDOS file.
Generating ‘COOP’ output and using the mprop program in PDOS mode. (More options, more file space needed (but filters in the fdf can be used to output only interesting bands). Re-use docs and examples there.
Using the ‘fat’ program in the COOP suite. See this tutorial
Using the ‘mprop’ program in the COOP suite. See this tutorial
Using the ‘spin_texture’ program in the COOP suite. See this tutorial
Spins on atoms (e.g., with xsf files with coordinates plus vectors)
Getting the spins on the atoms can be done by post-processing the Mulliken charges, and maybe by special output sections generated by specific options.
Forces on atoms, normal modes, etc¶
Forces on atoms