[Pw_forum] (no subject)

[Stefano de Gironcoli]

If you specify verbosity='high' in the &control namelist the program
output more details  about the symmetry operations that are found;
not only their total number but also  a "human readable" description
of each, like  "rotation by pi/2 around x" or similar.
With a group theory booklet at hand it should be possible to identify
the space group.

Beware: pwscf only tries to apply symmetry operations that belong to
the cubic or hexagonal groups with respect to the assumed cartesian
axes. If your molecule is not properly oriented with respect to these
axes no symmetry operation or only a subset of them could be found.

All the best ,

stefano

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
>
> --
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum