[Wien] ROTDEF - Error

[Peter Blaha]

Everything what can go wrong is wrong.

Did you "look" at your structure (xcrysden)?  It shows 5 thin slabs with 
5 vacuum regions between them ??? Is this the model you want to simulate ?

Then: You cannot simply ignore all previous steps (and their error 
messages).

x nn     complains about overlapping spheres and gives warnings:
          WARNING: ityp not equal. PLEASE CHECK outputnn-file
          WARNING: ityp not equal. PLEASE CHECK outputnn-file

x sgroup    would reduce the structure (most likely to ONE slab+vacuum)

x symmetry:  look into case.outputs: There are lots of error messages ..

You ignored everything until dstart finally stops .....

On 04/01/2015 09:10 AM, bayarr temuujin wrote:
> Hello Wien2k users,
>
> I am trying to calculate thin film supercell but i ran into dstart
> problem. The problem:
> Error in DSTART
>   'ROTDEF' - no symmetry operation found.
>   'ROTDEF' - for jatom, index   1   2
>   'ROTDEF' - atomposition of jatom   0.0000000   0.2500000   0.0731879
>   'ROTDEF' - atomposition of index   0.0000000   0.7500000   0.0104554
>
> I am attaching structure file. In my opinion structure seems good and x
> symmetry showed no error but here it says no symmetry operation found.
> I hope i will get positive answers
> Temuujin Bayaraa
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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