Dear Paolo, Thanks for your effort. It looks like the shifted origin made a difference.
Regards, Wei On 3/30/12, Paolo Giannozzi <giannozz at democritos.it> wrote: > On Thu, 2012-03-29 at 21:13 -0400, Wei Lai wrote: > >> Denser k-point grid still yielded a converged ratio of 1.427 which is far >> from the expected 1.414 but thanks for the advice. > > grid: 3 3 2 1 1 1 c/a: 1.3949 > grid: 4 4 3 1 1 1 c/a: 1.4099 > grid: 6 6 4 1 1 1 c/a: 1.4126 > grid: 8 8 6 1 1 1 c/a: 1.4132 > > http://www.fisica.uniud.it/~giannozz/public/mgo.tar.gz > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > >