On Jan 13, 2007, at 6:58 , lan haiping wrote: > I have a question about berry phase calculation for born effetive > charge implemented in espresso. [...] I could obtain born > effective tensor of Pb site > about 3.9 -3.92 e whenever i increase ecutoffrho , conv_thr or use > denser > kmesh. But the born effective tensor of O sites , i.e . the three > diagonal > elements are not consistent with the result of Zhong et al (PRL. > 72.3618). > The values i obtained are -1.98 , -5.85, -1.90e respectively for > 3 different > directions.
did you try linear response? If you get the same result, that's it P. --- Paolo Giannozzi, Democritos and University of Udine, Italy
