[Pw_forum] Question about charged supercell

[Paolo Giannozzi]

On Mon, 2013-02-25 at 21:19 +0330, Mahmoud Payami Shabestari wrote:

 
> That's ok. Now, suppose we have two bunches of orbitals corresponding
> to two well separated molecules, "A" and "B". "A" contains, say, 8
> electrons and "B" contains 14 electrons. The HOMO of "B" is higher
> than the LUMO of "A". Then you mean that the code fill some unoccupied
> levels of "A" to make an artificial charged fragments?

yes. It fills the LUMO of "A" until it is aligned with the HOMO of "B",
as explained by SdG in his previous message.

P.

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