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
