Hi Dr. Axel Kohlmeyer, Yes, I converged my system respect to k-point. for differnt configrations?I used same K-point (119-111). thank you for your cooperation. 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:/ --- On Sun, 4/22/12, Axel Kohlmeyer <akohlmey at gmail.com> wrote: From: Axel Kohlmeyer <akohl...@gmail.com> Subject: Re: [Pw_forum] mp vs mv To: "Farzad Molani" <farzad_c81 at yahoo.com> Cc: "pwscf" <pw_forum at pwscf.org> Date: Sunday, April 22, 2012, 10:25 PM 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/20120422/93e1db83/attachment-0001.htm
