[Wien] Which spacegroups?

[Peter Blaha]

> Is there a list somewhere of which origin choice Wien is using for various
> cells? One example is Fd-3m (spinel, 227:2) where almost everyone uses
> origin choice 2, but the only way I could get this to work was by reducing the
> symmetry to F-43m (217) using cryscon.

Since for WIEN it makes quite some difference whether inversion symmetry is
present or not, in all cases the origin choices with inversion symmetry
are taken (and the others are explicitely removed from the spacegroup
programs).
Another restriction is that monoclinic C-centered lattices must have angle
gamma and only such a setting is allowed.
For other space groups where the settings do not depend on either of these
two rules, all settings are supported.

So in short:

1) Always the setting WITH inversion symmetry
2) monoclinic angle gamma in C-lattices

                                      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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