[Pw_forum] Born effective charge

xirainbow nkxirainbow at gmail.com
Thu Apr 7 09:40:47 CEST 2011

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
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://lists.quantum-espresso.org/pipermail/users/attachments/20110407/6353d040/attachment.html>

More information about the users mailing list