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

[Stefaan Cottenier]

> 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.
>
Does the complaint come from sgroup? Then use the file sgroup suggests 
(case.struct_sgroup). If that doesn't work yet, visualize your 
case.struct_nn by xcrysden, to see whether it really describes the 
surface you want (do you have vacuum? seems unlikely with 2 inequivalent 
atoms).

Stefaan


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