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

[Alexey Akimov]

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




_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum

-- 
Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu