[Pw_forum] Question about Example10

[Paolo Giannozzi]

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
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Paolo Giannozzi, Democritos and University of Udine, Italy