[Pw_forum] virtual.x and VCA problem

[Paolo Giannozzi]

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