[Pw_forum] AIM routines for PWSCF ?

[Paolo Giannozzi]

On Tuesday 02 September 2003 20:49, Steven Kirk wrote:

> 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.

Paolo

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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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