[QE-users] Question on output

[Pablo García Risueño]

Thanks for the answer.
With kind regards


El martes, 19 de noviembre de 2019, Paolo Giannozzi <p.giannozzi at 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.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
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>
>

-- 
--

Dr. Pablo García Risueño
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