[Pw_forum] Question about charged supercell

[Paolo Giannozzi]

On Mon, 2013-02-25 at 19:44 +0330, Mahmoud Payami Shabestari wrote:

>  what mechanism brings the small fraction of charge from "A" fragment
> to "B"? There is no overlap between the occupied Kohn-Sham orbitals of
> "A" and "B", irrespective of the approximation chosen for the
> XC-functional.

it doesn't matter whether there is overlap or not. In DFT orbitals
are filled in order of increasing energy. 

P.

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