[Wien] StructGen processing cif-files

[Peter Blaha]

> I try to enter compound data into Wien with the help of cif-files, which can
> be read by StructGen. Most structures work fine, but with more complicated
> ones (beta-boron, for example) I get:
>
> First symmetry operation in _symmetry_equiv_pos_as_xyz should be unity
> x-y, -y, -z
>
> The cif-file itself is fine, I can load it into visualization programs like
> mercury or diamond.
>
> Is there a way of modifying the file so Wien will read it correctly? I think
> someone had the same error a couple of months ago but did not get any
> answers.

If I remember correctly a fix to cif2struct has been put on the web.
Check the "updates" at www.wien2k.at, download the latest
SRC_cif2struct.tar.gz and use siteconfig/update.

                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------