Dear Dr.Cottenier thanks a lot for your gaudiness, but my problem is not small. i use super cell approximation with 148 atoms (a nanoparticle) ! sincerely yours. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070114/c575c0d4/attachment.html