Density of States & Projected Density of States

How can I calculate the electronic Density Of States and Projected Density Of States with SIESTA?

You have different options to calculate the electronic density of states with SIESTA.

For example, including the data block “ProjectedDensityOfStates ” in your SIESTA input file, the total DOS and the PDOS for all the orbitals in the unit cell are dumped into files “.DOS” and “.PDOS”.

To learn how to compute the 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.