On Sun, Apr 22, 2012 at 6:40 AM, Farzad Molani <farzad_c81 at yahoo.com> wrote:
> Hi, > in both cases a, b and c are semilar, just smearing is different, in both > case I used 0.01 for smearing. so why I get differnt results for total > energy? > are your calculations converged with respect to the number of k-points? axel. > > Farzad Molani, > Ph.D Student, > Department of Theoretical Physical Chemistry, > K. N. Toosi University of Technology, > Tehran, Iran. > Tel.: 009891 4442 3308 > Tel.: 009821 2306 4280 > Fax: 009821 2285 3650 > Web: http://www.chem.kntu.ac.ir/~sjalili:/ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120422/223c52ec/attachment.htm
