[Pw_forum] Born effective charge
m.abbasnejad at gmail.com
Thu Apr 7 09:54:23 CEST 2011
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.
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.
> 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
> 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.
> M. Abbasnejad
> University of Tehran
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