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
