[Pw_forum] virtual.x and VCA problem

[Paolo Giannozzi]

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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> 
> 
> -- 
> ------------------------------------------------------------------------------------------------------------
> 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