[Pw_forum] site-projected bandstructre

Nicki Frank Hinsche nicvok at freenet.de
Wed Nov 30 17:16:53 CET 2011

Dear all,

is there a possibility to gain a "site-projected" bandstructure in QE?  
Assuming I have an ordered compound ABC.
Is it possible to project the contribution of A,B,C to the  
wavefunction coefficients at a certain k-vector and energy?
I want to gain informations like: the bands in this area of the  
Brillouin zone at this energy are mainly formed by
atom sort A (B,C). I want to go definitely beyond site-projected  
density of states.

I am thankful for every idea,

bests Nicki

Nicki Frank Hinsche, Dipl. Phys.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.18/1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525450
Tel.: ++49 345 5525462
Fellow of the International Max Planck Re-
search School-MPI for Microstructure Physics

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