[Pw_forum] Question about d-like gap levels

[Paolo Giannozzi]

On Jan 17, 2008, at 4:18 , justo001 at umn.edu wrote:

> I have used ESPRESSO to relax a certain structure and compute
> the electronic band structure of a transition metal (TM) in MgO.
> This TM creates a pair of band gap levels. Now I need to compute
> the percentage of d-character (or the contribution of l=2) of those
> levels. My question is if there is already some feature in the PWSCF
> (or a companion program) to calculate such percentages.

projwfc.x calculates the projection of each electronic states over
atomic states. The latter are stored in the pseudopotential files.
Documentation in Doc/INPUT_PROJWFC, plus example 8

Paolo
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222