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
