[Pw_forum] How I can simulate charged slab with surface charge by QE

[Paolo Giannozzi]

On Aug 22, 2012, at 16:06 , yavar pour azar wrote:

> I think  if we introduce excess charges by "tot_charge" utility in  
> slab ,
> after scf they should be localize on the surface, as the "surface  
> charge"
>   is this true?

maybe, Or maybe not: all you can do is to add charge to the system,
but you cannot force the charge to go where you like it to go

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222