This problem happens during diagonalize the matrix. At least there are two methods to solve this problem: Firstly, changing the diagonalization method to CG, which requires to modify the PH code; secondly, increasing empty bands by "nbnd" parameter in the input file of pw.x.
-- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-30 22:48:10,"Ajit Vallabhaneni" <avallabh at purdue.edu> wrote: >Dear Paolo, > > Sorry for sending my response to your personal email. I didn't > see it before.Here is my question. > > I tried example 7 with the same parameters given. But the > al.elph.in (with nq1=nq2=nq3=4) was terminated with the following message: > > >Band Structure Calculation > Davidson diagonalization with overlap > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from cdiaghg : error # 19 > diagonalization (ZHEGV*) failed > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > Is this because of the small mesh size (16x16x16)? > >Thanks >Ajit >_______________________________________________ >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/20120131/ec7f58ba/attachment-0001.htm
