Maybe, increase nbnd can solve this problem.
2009/9/18 Lorenzo Paulatto <paulatto at sissa.it> > > On Fri, September 18, 2009 06:37, Haowei Peng wrote: > > However, the relax calculation using similar parameters and input file > > goes well. > > Dear Haowei Peng, > your input looks ok, apart that you may have missed to set lda_plus_U to > true (or you just wanted to try the calculation without the U) > > lda_plus_u=.false. Hubbard_U(1)=1.d-8 > > > diagonalization (ZHEGV*) failed > > I'm having this error a lot on a specific hardware with a specific version > of ifort+acml libraries. On the same hardware, with mkl I can't even > finish the first iteration because of those diagonalization errors. > > I know it's not a great advice, but I would try a different version of the > compiler, just to be sure. > > best regards > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > _______________________________________________ > 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/20090918/90e814c5/attachment.htm
