With david, the code crashes with another error. Since the program crashes in the middle the first scf iteration, the mixing setting should not be relevant. Am I right?
Zhang On Tue, Mar 3, 2009 at 5:15 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > O. Baris Malcioglu wrote: > > > Did you try increasing ecutrho? (you can start with smt. like 400 Ry. > > in your case). > > > > In my experience this kind of errors might also result from US PPs > > having "slightly exotic" projectors. Sometimes the above trick helps. > > it doesn't; there is something else here. It works on my PC but > invariably crashes on 8 processors (also for the CVS version). > Anyway: one should use mixing_mode='local-TF', a smaller mixing_beta > (0.3 or so: the system has slab geometry), diagonalization='david' > (faster than 'cg') > - Show quoted text - > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------ Research Fellow, Dept. of Physics, National Univ. of Singapore 10 Kent Ridge Crescent, Singapore, 119260 Tel: +65 6516 7844 ------------------------------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090303/cc7c8a2c/attachment-0001.htm
