[Pw_forum] site-projected bandstructre

[Ari P Seitsonen]

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 Nové 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
> -------------------------------------------------------------
>
>
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