[Wien] about O2

[Peter Blaha]

> is the coordinate (0,0,z, and 0,0,1-z)
> set as the coordinates of two O atoms in the molecule O2?

Of course. And you must set z such that it gives a reasonable O2-distance.

                                      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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