[Pw_forum] test case with structure relaxation

[Wei Lai]

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
>
>
>