[Pw_forum] Orbital weight for bandstructure calculation in quantum espresso

[Guido Fratesi]

Dear Liming,

yes you can. See PP/examples/examples02 where this is done for bulk Ni.
Just have a band structure calculation than a projwfc.x run with 
kresolveddos=.true.

Depending on the further graphical processing, you may want to plot the 
PDOS_nlm(k,E) as a color map, or extract the weight of the states you 
want to plot from the output of projwfc.x, or check the 
prefix.save/atomic_proj.xml file.

Hope this helps
Guido

On 08/03/2016 07:49, L.M J wrote:
> Dear all
>
> I saw few papers include the orbital weight in their calculated band
> structure. For example, certain band energy is contributed by
> hybridization from "s & p" orbitals including how much percent of each
> orbital. Or see the example page(http://gvallver.perso.univ-pau.fr/?p=587)
>
> It there any way I can extract similar information by using quantum
> espresso?
>
> Thanks for advance.
>
> Kind regards,
> Liming

-- 
Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy
web:   https://sites.google.com/site/guidofratesi/