[Wien] error in struct files of Au(111)

[ahmad gharleghi]

Hi Dear
I think you should choose NO when it asking you about
chenging the structure or space group.


On 11/30/05, Benali Ben <kanoun_benali at yahoo.fr> wrote:
>
>  Dear Stefan,
>
> I have tried to replace case.struct by case.struct_nn, but still have a
> problem when I initialize.
>
> In fact, the original case.struct, contain 12 inequivalent atoms, after
> changing it by case.struct_nn it's contain 2 inequivalent atom.
>
> When I try to re-intitliase the calculation, I have an error, it's says
> that my struct file is not correct for the appropriate space group.
>
> What have to do.
>
> best regards
>
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