Dear Paolo Giannozzi, Thank you for your reply But Why the cholesky decomposition problem of the nscf calculation occurred using 2X2X1 K point mesh instead of gamma? Have you test it my input file with 2X2X1 mesh? How could I get rid of it?
vega Vega Lew PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > From: giannozz at democritos.it > Date: Thu, 17 Jul 2008 21:23:42 +0200 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] something strange with my nscf and projwfc > calculations > > > On Jul 17, 2008, at 19:11 , vega lew wrote: > > > Band Structure Calculation > > Davidson diagonalization with overlap > > WARNING: 14 eigenvalues not converged > > http://www.democritos.it/pipermail/pw_forum/2007-November/007832.html > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _________________________________________________________________ News, entertainment and everything you care about at Live.com. Get it now! http://www.live.com/getstarted.aspx -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080718/d1b1ad1a/attachment.htm
