[Pw_forum] space group programs

[Eric Wu]

Hi Pushpa

Another (free) crystallography program you can use is platon.

http://www.cryst.chem.uu.nl/platon/

Platon will give space group, space group operations, and
even suggest origin shifts.  It has a visualizer, and can be
coupled with ray tracing programs.  It is a
standard program used by crystallographers.


Eric

On 26 Feb 2003, Giovanni Cangiani wrote:

> If you increase the level of verbosity you get not only the number of
> symmetry operations, but also the rotation matrices. ASAIK, you do not
> get the name of the spacegroup. For this you can use the sginfo library:
> http://www.kristall.ethz.ch/LFK/software/sginfo/ or maybe also the 
> crystallography toolbox: http://cctbx.sourceforge.net/index.html
> 
> 
> 	giovanni
> 
>  
> On Wed, 2003-02-26 at 05:42, Raghani Pushpa wrote:
> > Dear All,
> > Can I find the point group of a molecule or a cluster from pwscf. if so, 
> > could somebody tell me that how can I do it. I know the positions of atoms 
> > in the cluster.
> > 
> > Thanks,
> > Pushpa
> 
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