[Pw_forum] virtual.x and VCA problem

[Yue-Wen Fang]

>
> such possibility may be useful if you want to take into account
> isotopic effects, for instance


Thank you, Prof. Paolo. I got this point, but  I still don't how to set it
while using VCA. For example, in SrTiO3 bulk material, if I want to mix O
with N(namely nitrogen dopping) , after getting a mixed PP's with
virtual.x, the atomic weight of oxygen in ATOMIC_SPECIES tag is hard to
determine if I intend to do phonon calculations.

Regards!

2013/11/19 Paolo Giannozzi <paolo.giannozzi at uniud.it>

> On Tue, 2013-11-19 at 08:52 +0800, Yue-Wen Fang wrote:
>
> > In quantum espresso, what is determined by atomic weight?
>
> molecular dynamics and dynamical matrices (phonons)
>
> > In other words, why the atomic weight can be set freely by users.
>
> such possibility may be useful if you want to take into account
> isotopic effects, for instance
>
> P.
>
> > Thank you.
> >
> >
> > 2013/11/18 Paolo Giannozzi <paolo.giannozzi at uniud.it>
> >         On Mon, 2013-11-18 at 19:03 +0800, Yue-Wen Fang wrote:
> >
> >         > Additionally, when using mixed PPs generated by virtual.x,
> >         > how to determine the atomic weight?
> >
> >
> >         atomic weights are used only for molecular dynamics
> >         and phonon calculations. Unless you want to perform
> >         such calculations using VCA (likely not a good idea)
> >         you may choose whatever atomic weight you like
> >
> >         P.
> >         --
> >         Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >         Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >         Phone +39-0432-558216, fax +39-0432-558222
> >
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> >         http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> >
> ------------------------------------------------------------------------------------------------------------
> > Yue-Wen FANG, PhD candidate
> > Key Laboratory of Polar Materials and Devices, Ministry of Education
> > East China Normal University
> >
> >
> >
> >
> >
> >
> > _______________________________________________
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>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
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>



-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University  <http://english.ecnu.edu.cn/>
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