Thanks for the answer. With kind regards
El martes, 19 de noviembre de 2019, Paolo Giannozzi <p.gianno...@gmail.com> escribió: > Hybridazion, sp2, sp3, single and double bonds are qualitative concepts. > You can get these pieces of information from various kinds of analysis, but > not directly from the output of a self-consistent calculation > > Paolo > > On Mon, Nov 18, 2019 at 3:45 PM Pablo García Risueño < > garcia.risu...@gmail.com> wrote: > >> Dear Espresso community >> >> I wanted to ask whether there is any information on sp3 and sp2 >> hybridized C atoms or on which bonds are double in the output of QE (I >> guess that the answer is 'no', but I wanted to be sure). >> >> Thank you very much. With kind regards. >> >> -- >> -- >> >> Dr. Pablo García Risueño >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > <https://www.google.com/maps/search/Udine,+via+delle+Scienze+208,+33100+Udine,+Italy?entry=gmail&source=g> > Phone +39-0432-558216, fax +39-0432-558222 > > -- -- Dr. Pablo García Risueño
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