[Pw_forum] Question about Example10
Paolo Giannozzi
giannozz at nest.sns.it
Sun Jan 14 11:10:07 CET 2007
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.
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Paolo Giannozzi, Democritos and University of Udine, Italy
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