[Wien] treshold in rstruc.f

[Peter Blaha]

For the moment, adjusting the threshold should be fine.

There seems nothing wrong in the input (struct file) and the original
positions are "valid" positions.

I'll look into some more details in the code.

Am 03.04.2013 22:01, schrieb Stefaan Cottenier:
>
>> FYI, probably you have to slightly adjust the atomic position of Si8
>> (not 7).
>>
>> You might know a better correction for the position, but it seems to
>> pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333
>> (last 4 changed to 3).
>
> If that works, it's probably just by chance. Si8 is a 12i position in space group 166, with x, y and z all undetermined. Small (yet consistent) changes in z to all 12 Si8
> atoms should not make any qualitative difference.
>
> I suspect the reason for the failed test is just accumulation of rounding errors (whence why adjusting the treshold should be fine). By slightly changing some of the
> coordinates, a particular rounding error could be avoided. But there is no (symmetry) reason why these changed positions should be any better than the original ones.
>
> Stefaan
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------