The ABINIT Users Mailing List ( CLOSED )

[Anglade Pierre-Matthieu <anglade@gmail.com>]

Hi,

You can keep your calculation as is. It is perfectly safe.
Yet, in case you don't want to compare results with other computation
that doesn't show the same warning, you can increase ecut up to
24.52... without any computational time penalty.

This warning just tells you that taking into account your parameters
the fourrier grid to be used for calculations would allow you to use a
sensibly larger value for ecut. The single problem with that is a
slightly larger computational time.

regards

PMA

On Sun, Jun 14, 2009 at 4:03 AM, Wei Zhou<zdw2000@gmail.com> wrote:
> dear users;
>            when I do calcualtions using abinit ,it alway shows something
> like this
>
> [ Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
>   is sufficient for exact treatment of convolution.
>   Such a large boxcut is a waste : you could raise ecut
>   e.g. ecut=   24.520557 Hartrees makes boxcut=2
> ]
> so I wonder if there some parameters I need to adjust .
> any help will be appreciated



-- 
Pierre-Matthieu Anglade