[Pw_forum] test case with structure relaxation

[Paolo Giannozzi]

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