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

[yavar pour azar]

Dear Professor Giannozzi,
and Dear Alexey

thanks for your consideration and suggestion

Bests.

On Fri, Aug 24, 2012 at 6:06 PM, Alexey Akimov <aakimov at z.rochester.edu>wrote:

> i would also suggest not to forget about spin-polarization, that is if you
> simulated neutral system with nspin = 1 (no spin-polarization), in the case
> of +1 or -1 charge you will have one electron less or more so now should
> not forget to turn on the spin polarization nspin=2,
> starting_magnetization(1) = 0.7 (for example) and choose the smearing
> options.
>
>
> ----- Original Message -----
> From: "Paolo Giannozzi" <giannozz at democritos.it>
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Sent: Friday, August 24, 2012 3:12:48 AM
> Subject: Re: [Pw_forum] How I can simulate charged slab with surface
> charge     by QE
>
>
> 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.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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> --
> Dr. Alexey V. Akimov
>
> Postdoctoral Research Associate
> Department of Chemistry
> University of Rochester
>
> aakimov at z.rochester.edu
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