[Pw_forum] Born effective charge

[mohaddeseh abbasnejad]

Thanks for your reply.
I am working on one of the orthorhombic structures of TiO2.
and it is the first time I have faced this problem.

Yours,
M. Abbasnejad
University of Tehran


On Thu, Apr 7, 2011 at 12:04 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:

>  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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