[Pw_forum] Question about charged supercell

[Paolo Giannozzi]

On Sat, 2013-02-23 at 19:32 +0330, Mahmoud Payami Shabestari wrote:

> Is it correct that I generate a pseudopotential for a "+1"-charged
> atom, then if I use that pseudopotential in molecule "A", the global
> molecule "A" becomes positively charged; while if I use it in molecule
> "B", it will be charged?

no. The charge state of the ground state depends upon what the system
likes. Tweaking the pseudopotentials shjould not change it.

P.

-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy