[Pw_forum] Born effective charge

[xirainbow]

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.



-- 
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Hui Wang
School of physics, Fudan University, Shanghai, China
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