[Wien] Monoclinic setting in Wien2k-regarding

[Peter Blaha]

In the case.struct file, only POSITIVE (between 0 and 0.9999999) fractional
coordinates are allowed.

However, w2web converts negative coordinates automatically to positive ones.

Stefaan Cottenier schrieb:
> 
>> Since it is one of the limitations of Wien2k, I would like to know if 
>> negative atomic positions are permissible in Wien2k.
> 
> No. But that is no problem, just take the complement (-0.38 ==> +0.62)
> 
> Stefaan
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------