[Wien] symmetry problems

[Peter Blaha]

Please send me the struct file which does not work to my private email.

Regards

> Dear all
> I am working with a structure with space group P-1 (triclinic with inversion 
> center), 17 nonequivalent atoms, with the last WIEN2k_05 version.
> the lattice parameters are
> a= 5.2341  \AA
> b=11.2493 \AA
> c=8.0721  \AA
> alpha=117.6108
> beta=68.8218
> gamma=127.1551
> 
> the symmetry program is not working in this structure, is hanging and go on 
> hanging for more than 12 hours and never finished!!!, as far as I know there 
> are no restrictions on the magnitudes of the translation vectors however I 
> tried to do the same thing that usually one has to do in a monoclinic system, 
> I 'defined'  a unique axis, I rotate the system, I change the lattice 
> parameters and angles (for example: a ->b->c, alpha->beta->gamma) in 
> different combinations but nothing worked. The unique thing that worked was 
> change beta > 90 degrees or change beta ->gamma but of course is not the 
> system i want (or need) to work with, I lowered also the symmetry to P but it 
> didn't work.
> I calculated already this system with the same space group, with the same 
> number of atoms and everything but with other parameters (alpha, beta, gamma 
> > 90) and there weren't problems at all.
> Does somebody has any suggestions?
> thanks in advance
> Andrea
> 
> -- 
> L. Andrea Salguero
> Institute fuer Theoretische Physik
> Universitaet Frankfurt
> Max Von Laue Strasse 1
> Frankfurt/Main
> E-mail: salguero at itp.uni-frankfurt.de
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> 


                                      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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