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 > > > > _______________________________________________ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/83ec626d/attachment.htm
