[Wien] 11_P21/m space group in the structure generation options and monoclinic frame generated by sgroup

[Peter Blaha]

> I would like to understand one more thing. The situation is the following.
> If my monoclinic angle is for instance beta=75 deg, generally the way to
> generate a system of reference with gamma as a monoclinic angle is not
> unique, that is there are more than 1 different system of reference with that
> angle as a monoclinic gamma angle.
> Sgroup generates just one of them.
> My problem is that it is generating as gamma not the same I gave it
> originally (75 deg) but its complementary one.
> Is there any possibility to generate a different system of reference having
> gamma equal to the original monoclinic angle?

I don't think it is necessary at all that you change to a monoclinic angle
gamma. You can use beta.

The restriction with gamma is only for C-centered lattices, where WIEN
supports only CXZ (i.e. a setting with gamma), and also here remember my
warnings: For some CXZ lattices the calculation is in error. Always
crosscheck it with the doubled P cell.


                                      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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