[Pw_forum] (no subject)

[Giovanni Cangiani]

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