Hi All, Happy new year ! I have a question about berry phase calculation for born effetive charge implemented in espresso. I just run a series calculation with the script of example10 by modifying parameters , while i can not obtain satisfactory results for O sites. Actually, 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.
The procedure for me to calculate this quantity of O sites is really followed that of Pb in Example10. Would you please give me some hints for this problem ? Regards hai-ping -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070113/18028247/attachment.htm
