PDOS summation
Posted: Tue Oct 02, 2007 6:43 pm
I need to get DOS at a certain region inside my system, and the region is a small part of the whole system. To do that, I calculate PDOS and then sum up PDOS_S + PDOS_P + PDOS_D for atoms, which are inside the desired region. I know that PDOS will leave some space outside of cutoff spheres, which will change DOS amplitude. However the question is about summation of s-,p-,d- PDOS components. Can we consider s-,p-,d- PDOS components mutually additive and is it correct to sum up them from PDOS (DOSCAR) file to get total DOS inside the certain region?
Thank you.
Thank you.