On Mon, Dec 3, 2012 at 11:16 PM, <pw_forum-request at pwscf.org> wrote:
> For the first q-point it works, but for the last 2 q-points (maybe more) > I get the following error message: > Band Structure Calculation > Davidson diagonalization with overlap > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 868 > diagonalization (ZHEGV*) failed > > Can someone tell me why and what I should do to get my representations? > > Sincerely, > > Thomas Gruber > Dear Gruber, I also did face this problem at one point of time. I think it will be ok if you increase the phonon threshold to tr2_ph=1.0d-10, it may be a little bit high but you can try it once. Satyananda Chabungbam Institute of Advance Study in Science and Technology Guwahati INDIA csatya11 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121205/602c2b9a/attachment.html
