[Wien] symmetry problems
Andrea Salguero
salguero at itp.uni-frankfurt.de
Thu Sep 29 15:26:42 CEST 2005
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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