Dear M. Abbasnejad:
Trying to calculate the born effective charges of my case, the obtained > diagonalized principal values of effective charge tensor have imaginary > part. Is the ?diagonalized principal values? is calculated by yourself , or it is written in the output file? If it is the first occasion, I think it is your fault. Based on the definition of Born effective charge, it is a "*real symmetric matrix*?. The eigen value of real symmetric matrix should not have imaginary part. -- ____________________________________ Hui Wang School of physics, Fudan University, Shanghai, China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/6353d040/attachment.htm
