The ABINIT Users Mailing List ( CLOSED )

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

Hi,

There could be many reasons for your problem. Would you mind sending
both of your input ( and eventually output) files ?
One of the simple reasons (not saying that it can't be something else)
for your problem could be that your computations are not converged
with respect to 1) Ecut 2) kpt 3) SCF cycles. Have you carefully
checked all this ?

regards

PMA

On 2/2/07, Marcel Mohr <marcel@physik.tu-berlin.de> wrote:
> Dear Abinit users
>
> I want to relax my structure regarding cell size. To do so I need to set a
> non-zero ecutsm.
> When I enter the obtained relaxed coordinates in RF calculations
> I use ecutsm=0 (I think the manual says I have to use it for phonon
> calculations).
> Then stress occurs, about 4 magnitudes more on the level of 50 GPa. I
> guess that introduces some error on the results.
>
> Any suggestions?
> Otherwise I have to do some a,c over energy curves to get the relaxed
> coordinates.
>
> Kind Regards
> Marcel Mohr


--
Pierre-Matthieu Anglade