Dear Guido, Thanks for the implementation, this is a very useful feature. I am also wondering that, apart from the atomic and molecular orbitals, at this stage is there any way to do the projection onto hybrid orbitals?
=================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory =================== On 29 January 2015 at 04:24, Guido Fratesi <[email protected]> wrote: > 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
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