I think (1 1 8) converged very well. On Sat, Aug 14, 2010 at 10:41 PM, Farzad Molani <farzad_c81 at yahoo.com>wrote:
> hello QE users, > I'm going to achieve the best kpoint and cut-off for my system. I got > results but I do'nt know, What is the best choice for K-point? > please help me, > thanks in advance.? > energy(Ry) k-point > -270.57530321 1 1 3 > -270.58540932 1 1 4 > -270.58749209 1 1 5 > -270.58517276 1 1 6 > -270.58547581 1 1 7 > -270.58556388 1 1 8 > -270.58553867 1 1 9 > -270.58554333 1 1 10 > > 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:/<http://www.chem.kntu.ac.ir/%7Esjalili:/> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=- Hanyu Liu(???), State key Laboratory of Superhard Materials, Jilin University, China Email: liuhanyu08 at mails.jlu.edu.cn or ouuing at gmail.com skype: ouuing -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/fe3ec9c4/attachment.htm
