[Pw_forum] AIM routines for PWSCF ?

[Goranka Bilalbegovic]

Hello.

> > Does anyone on this list have any AIM (Atoms in Molecules)
> > analysis routines (or even full programs) for PWSCF ?
> 
> there is a code called "voronoy.x" which divides the space into
> Voronoy polyedra centered around each atom (that is: it assigns 
> each point in the space to the closest atom) and calculates the
> charge contained in them. I used this approach for a rough
> estimate of the charge on each C atom in fullerene systems.
> Bader's topological analysis of the charge is not presently 
> available.


How important is the sentence in the header of voronoy.f90:
"Note that this is a very rough way to associate charges to atoms
  and that it is well defined only if all atoms are of the same type" ?

In addition, projwave calculates the Lowdin charges. 
Perhaps, it is also useful ?

Best regards,
Goranka