[Pw_forum] Makov-Payne electrostatic correction for non-cubic lattices

[Weslley Souza Patrocinio]

Hi, Mr. Giannozzi.

I'm sure about my words in the previous message. In the article the integral
formulas are obtained to the quadripole contribution to the electrostatic
correction and the evaluation of the cubic lattice case is done, resulting
in the well known formula to correct this energy. The first order correction
(Madelung energy) is not associated to a specific lattice although there is
the assumption of anisotropy of the dielectric xyz components, but the
quadripole correction is evaluated to the cubic lattice.

The principal question is about the convergence of the total energy in my
system. I'll find any problem to converge the potentials due the charged
defect and the hexagonal lattice ? Other ab initio softwares do not advise
this type of calculation, and if QE is not capable too I have a huge
problem.

Thanks for your help.

My bests,

Weslley.



On Wed, Feb 23, 2011 at 6:10 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Feb 23, 2011, at 15:24 , Weslley Souza Patrocinio wrote:
>
> > However, the final expression of the correction given in the
> > Makov & Payne work is associated to cubic lattice systems,
> > but the formalism presented in the paper can be expanded
> > to other crystalline lattices.
>
> are you sure? I vaguely remember quite the opposite
> >
>
>
> 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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-- 
Weslley Souza Patrocinio

Pesquisador
Departamento de Nanotecnologia
Centro de Pesquisas Avançadas Wernher von Braun

e-mail: weslley at vonbraunlabs.com.br
skype: weslley.vonbraun
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