Dear Nicki, Please check 'projwfc.x', option
var kresolveddos -type LOGICAL { default { .false. } info { if .true. the k-resolved DOS is computed: not summed over all k-points but written as a function of the k-point index. In this case all k-point weights are set to unity } } Hopefully this helps. Greetings from Nov? Hrady / Czech Republic, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Physikalisch-Chemisches Institut der Universitaet Zuerich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Wed, 30 Nov 2011, Nicki Frank Hinsche wrote: > 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 > ------------------------------------------------------------- > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >