[Wien] Also a symmetry problem

[Peter Blaha]

You case is similar as the previous one:

When using a more recent version of WIEN2k your struct file should NOT 
lead to an infinite loop in symmetry and symmetry< finishes quickly.

As stated in "known limitations and bugs" at www.wien2k.at symmetry has
somtimes problems with monoclinic lattices and one may have to change the
angles during setup.

However, your case is triclinic, thus spacegroup is either P1 or P-1 
and these cases are treated specially in symmetry.
Unfortunately, also for this fix there was a bug present and with this 
mail the new version of symmetry is attached. It will also be available 
with the next update.

Regards 

>    A recent question by Andrea Salguero on
> "[Wien] Symmetry problems" prompts me to ask
> the same question about a similar problem that has been
> bothering me for a while.  The attached struct
> file (a primitive cell derived from an almost-rhomohedral
> structure) behaves the same way as described by
> Salguero: in the initalization process the symmetry
> program just hangs on and on ad infinitum.
> Is there a way to force it to conclude?
> I would prefer a solution that does not involve
> changing some parameter during initialization
> and restoring it before execution, but at this stage
> any solution would be on interest.
> 
>    Thank you.
> 
>    Franco Jona
> 


                                      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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