Hey Alex, Thank you for the explanation.
On 03/02/2011 07:21 PM, Krukau, Aliaksandr wrote: > Dear Duy Le and Fabio Negreiros, > Thank you very much! I redid calculation with 12 x 12 x 12 k-point > grid and got lattice constant of 6.86 a.u., as previously reported. Now > I realize I put 12 x 12 x 1 grid by mistake. > To Eric Germaneau: > I calculate equilibrium lattice structure at OK by doing a number > of 'relax' calculations at different lattice constants. For copper, > there is only one atom in the basis, so 'relax' and 'scf' are > equivalent. > You are right, experimental lattice constant was measured at room > temperature, and my calculation provides the lattice constant at OK. So > I neglect the temperature dependence. But molecular dynamics can > calculate lattice constant for non-zero temperature. > Best regards, > Alex Krukau, > Indiana University > > Quoting Duy Le<ttduyle at gmail.com>: > >> Did you check your k-point sampling? >> -------------------------------------------------- >> Duy Le >> PhD Student >> Department of Physics >> University of Central Florida. >> >> "Men don't need hand to do things" >> >> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please consider the environment before printing this email. Consid?rez svp l'environnement avant d'imprimer cet email. / -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110303/e118d478/attachment.htm
