[Pw_forum] Question about d-like gap levels

[justo001 at umn.edu]

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

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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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