[Pw_forum] Born effective charge

[Stefano de Gironcoli]

what is your system ?
born effective charges are not necessarily hermitian although very often 
they are.
stefano

On 04/07/2011 09:28 AM, mohaddeseh abbasnejad wrote:
> Dear all,
>
> Trying to calculate the born effective charges of my case, the obtained
> diagonalized principal values of effective charge tensor have imaginary
> part.
>
> The system has been relaxed carefully using Perdew-Zunger ultrasoft
> psuedopotentilas by ecutoff=50 (55) Ry, and performing the BZ integration in
> a 6×6×6 grid with 27 reduced
> number of k points in the irreducible edge of the 1st BZ.
>
> What may cause the problem?
>
>
> Thanks for any comment.
>
> Yours,
> M. Abbasnejad
> University of Tehran
>
>
>
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