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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110407/a36ca6ae/attachment.htm
