[Wien] P21/c (n°14) space group

[Peter Blaha]

> I think there is a problem in the way equivalent (4e) positions are built
> for P21/c space group. To show that I put the struct file generated
> recently which is not correct and one built with an older version which is ok.
!!!!!!!!!!!!ATTENTION!!!! this BUG could easily affect you!!!!!!!!!!!!!!!!!!!!

Thank you very much for this report.
Yes, I can verify the problem. It is due to a modification I made some weeks
ago. The "old" version forced you to input an angle ne. 90 degree for a
monoclinic spacegroup. Since in principle it should be allowed to use
a monoclinic spacegroup, but put (just by chance) all angles to 90, I wanted
to remove this restriction. While I could remove it, this program does not
work correctly anymore. I'll change it back.

PLEASE note: Low symmetry spacegroups might have wrong positions when
generated with "spacegroup"-version LATER than 6.Nov.2003  !!!!!!!!!!!

The "old" (correct) version will be on the web soon.

                                      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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