[Pw_forum] virtual.x and VCA problem

[Yue-Wen Fang]

Dear Prof. Dr. Paolo,

Thank you for your reply. In fact, I want to  conduct some phonon
calculations using VCA. In quantum espresso, what is determined by atomic
weight? In others words, why the atomic weight can be set freely by users.

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<http://clpm.ecnu.edu.cn/>
East China Normal University  <http://english.ecnu.edu.cn/>
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