[Pw_forum] Question about Example10

[lan haiping]

:), thank you !

Actually, I read your recommandation about mailing-list. And i do reply the
mail to the forum, not directly to you !

Thank you for your suggestion. I then test it , and report to the forum .

Best wishes,
Hai-Ping


On 1/23/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
> On Jan 21, 2007, at 10:10 , lan haiping wrote:
>
> > Dear Paolo
>
> you didn't read my recommandation not to address messages to me,
> did you?
>
> > The born effetive charge tensors obtained are greatly consistent
> > with published results in Zhong et al (PRL.72.3618) , for O sites
> > (-5.81,-2.57,-2.57) , for Pb sites (3.92,3.92,3.92) (all are
> > diagonal elements of E-U tensors).
> >
> > I then recalculated with Berry Phase method, and still cannot find
> > satisfactory results for O sites. A typical resulted tensor is
> > (-5.84, -1.90,-1.98).
>
> actually, results from Berry phase and from linear response methods
> coincide only at k-point convergence
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20070123/d28e773d/attachment.htm