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: [email protected] web: https://sites.google.com/site/guidofratesi/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
