[Wien] How to change sgroup from origin choice 1 to choice 2?

[Peter Blaha]

Some spacegroups have 2 origin setings, one without and one with inversion 
symmetry.
For WIEN you MUST use the setting including inversion symmetry.
Look into the Int.Tables of Cryst. It should be trivial to change the 
positions from one setting to the other.

> When build the structure with Wien2k, we should select the space group, Now
> I need the sgroup of 129_P4/nmm, but this sgroup has two origin choice, and
> the defaut of the Wien2k is the choice 2, but I need choice, when I select
> 129_P/4nmm, the structure is wrong, I try select the sgroup of P, but when I
> initialize, it appears:
> " warning: the sgroup you choose is not consistent with the one we found,
> and warning: you must move the origin choice 2"
>  How will I do?
> 


                                      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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