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

Hi,
it looks like your input  are fine. However are you sure they are
converged with respect with respect to numbers of atomic layers
(especially for the relaxed case) and energy cutoff ?
regards

PMA

On 1/22/07, ha sa <ha_sadi@yahoo.com> wrote:
> Dear abinit users,
>   I calculated the surface energy for the three low
> index surfaces for fcc transition metal ,the usual
> results is to get the highest surface energy for 110
> surface(most open structure) and the lowest for 111
> surface (most close packed) my results are quite
> normal except the following
>           unrelaxed S.E.       relaxed S.E.
> 110         3.19                  2.95
> 100         3.06                  2.98
> the unrelaxed surface energy is according to the
> normal picture of fcc metal,but the relaxed surface
> energy of 110 surface is slightly smaller than that of
> 100 surface.
> the above results were obtained using GGA, the
> experimental surface energy for an average Ir surface
> is 3.00 J/m^2. similar behavior is obtained usind LDA.
>
> I attached my input file for both surfaces.
> What could be the source of this behavior?
> thanks in advance.
>
> Hanan
>
>
>
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--
Pierre-Matthieu Anglade