:), 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