[Wien] negative position in rstruc. Please report .

[Peter Blaha]

There are some rounding errors in the positions of the atoms produced by 
sgroup, which produce positions like 0.74999999, 0.25000001 (atom 7) or 
0.50000001 and 0.49999999 (atom 8).

You must manually edit the struct file and correct the positions.

Sorry for the inconvenience.

On 10/20/2017 10:25 AM, mohamed mahdi wrote:
> i m trying to performe a calculation for ErCo4.5Si0.5 , after making a
> supercell and accepting the structer from wien2k : when running int
> again I got this error
> the .struct
>
> ERROR: negative position in rstruc. Please report .
>
>
>
>
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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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