[Wien] x symmetry failed

[Peter Blaha]

Your struct file is not ok.

When you generate the coordinates of your atoms, make sure that there are no rounding errors.

The corundum structure is R-3c (167) and the metal atoms sits at:

4c:   x,x,x  and x=0.1525  in your case.
       But you put:    X=0.15249997 Y=0.15249999 Z=0.15250001
       while according to symmetry all 3 values must be identical.

And similar for the O position at 6e:   x, 1/2-x,1/4   there is only ONE free parameter and all
      coordinates must strictly follow the symmetry requirements.

Please have a look into a space group table.


Am 29.05.2012 05:25, schrieb Hu Qingmiao:
> Dear Wien2K user,
>
> I'm trying to calculate Cr2O3 with Rhombohedral structure. The initiation process stoped at "x symmetry" with error message: " ERROR: negative position in rstruc. Please report".  I couldn't find any error in the structure file since "nn" and "sgroup" finished successfully. Could you please help? Attached please find my structure file.
>
> Thanks in advance.
>
> Yours sincerely,
> Qing-Miao Hu
>
> Institute of Metal Research, Chinese Academy of Sciences
> Wenhua Road 72, Shenyang 110016, China
>
>
>
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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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    WWW: http://info.tuwien.ac.at/theochem/
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