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 -------------------------------------------------------------
