Thank you for the answer. So structure like in Zhang et al. PNAS 2015 112 (8) 2372-2377 can't be modeled like that? Maybe I didn't understand a way this structure is made. 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
