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 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/bf978e4d/attachment.htm
