[Wien] Error on dstart for rhomboheral perovskite CaTiO3

[Peter Blaha]

> I am using the rhomboherral perovskite CaTiO3 with the space group (167) with the atomic position:
>
> Alfa=90,Beta=90, Gama=120
>
> Ca(0,0,0.25) Ti(0,0,0) O(x=0.1,0,0.25) in which are based on hexagonal axes.

Please read the UG carefully. For R spacegroups we use a very stupid
convention: Lattice parameters in hexagonal settings (a,a,c,90,90,120),
but positions of atoms in rhombohedral coordinates!!!!

                                      P.Blaha
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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/
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