On Tue, Jun 16, 2015 at 11:14 AM, yelena <[email protected]> wrote: > Thank you for the answer. > So structure like in Zhang et al. PNAS 2015 112 (8) 2372-2377 can't be > modeled like that?
i don't know. i have not read that paper and i don't care. > Maybe I didn't understand a way this structure is made. that is why i suggested that you rather talk to somebody local and look for somebody with sufficient experience in quantum mechanical computations. axel. > Thank you! > > > On 2015-06-16 16:53, Axel Kohlmeyer wrote: >> On Tue, Jun 16, 2015 at 10:47 AM, yelena <[email protected]> wrote: >>> Dear All, >>> I wanted to model structure with sp2 and sp3-hybridized carbon >>> atoms. >>> So to do that, i need to put 2 types of carbons in my pw input, lets >> >> no you don't. in quantum mechanical calculations hybridization is not >> an input parameter but an interpretation of the result. >> >>> call them C1 and C2s. And there I have to add information about >>> hybrid >>> orbitals. I am not sure how to do that. Can anyone offer me some >>> advice >>> or point me in direction to find answer. >> >> find somebody local that know a little bit about quantum chemistry >> and >> have that person explain this to you. or just talk to your adviser. >> >> axel. >> >>> Thank you! >>> PhD Student >>> J. Pesic >>> Center for Solid State and New Materials >>> Institute of Physics Belgrade,Serbia >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Institute of Physics Belgrade > Pregrevica 118, 11080 Belgrade, Serbia > http://www.ipb.ac.rs/ > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
