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.
Thanks for your help, Joao Justo ------------------------------------------------------- Joao Francisco Justo Visiting Associate Professor Chemical Engineering and Materials Science University of Minnesota 117 Pleasant SE St., Minneapolis, MN 55455 Phone: 1 (612) 624-7425 -------------------------------------------------------
