[QE-users] Question on output

[Paolo Giannozzi]

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.risueno at 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
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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