[Pw_forum] Question about d-like gap levels

justo001 at umn.edu justo001 at umn.edu
Thu Jan 17 04:18:26 CET 2008

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

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