[Pw_forum] Projected density of state onto isolated molecular orbital

[Guido Fratesi]

Dear Juan Yin,
we were implementing such a postprocessing tool based on the 
atomic_proj.xml files generated by projwfc.x.
Now the code with an example is available to the community in the SVN 
version of quantum espresso which you can get as usual from 
http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
See PP/examples/MolDos_example/ therein.
Hope this helps,
Guido

On 15/01/2015 13:27, Jun Yin wrote:
> Dear all,
>
> For combined system, for example, single molecular is absorbed on
> semiconductor surface, I know we can get projected atomic wavefunctions
> using projwfc.x, but how to get the projected density of state onto the
> single molecular orbital (∑|<ϕjk|ψik>|2δ(E-Eik))?
>
>
> --
> Jun Yin
> Nanyang Technological University
> Physics and Applied Physics
> SPMS-03-25, 21 Nanyang Link

-- 
Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy

Phone: +39 02 503 17348
email: guido.fratesi at unimi.it
web:   https://sites.google.com/site/guidofratesi/