Respected Prof. Stefano de Gironcoli and QE users, >Are the symmetry operations determined in the two systems the same ?
Yes. >because there is a symmetry reason. >like a mirror plane or something ... Na(H) and F have D3d , C3v site sym resp. >If your symmetry allows the born effective charge to be non zero they >will, much or little depending on the details of the system. NaHF2 is mainly ionic than CuAlO2, so one may expect to have differences in born-effective charges. Thank you very much. with regards, Sonu IITD -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110408/299be0af/attachment.htm
