[Pw_forum] Born effective charge
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
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.
School of physics, Fudan University, Shanghai, China
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