Electronic Projected Density of States

How can I extract information about projected density of state from SIESTA output?

If you have already calculated the electronic density of states, you can use the Utility “fmpdos” to digest the SystemLabel.PDOS file.

fmpdos is a very versatile and interactive program used to project DOS. It can compute the projection on each of the atomic species, angular momentum, magnetic moment or on a particular atom.

“fmpdos” is located within the SIESTA package in Util/Contrib/Apostnikov

To learn how to compute and plot the electronic density of states and projected density of states in Siesta you can take a look at one of the Prof. Javier Junquera’s tutorials:


SIMUNE has also developed a set of SIESTA tutorials to guide the user during the learning process of the SIESTA code. The calculation of DOS and PDOS is described step-by-step in T7-Optimization_of_material_properties-Density_Of_States_DOS.pdf.