[Pw_forum] AIM routines for PWSCF ?

[Paolo Giannozzi]

On Wednesday 03 September 2003 18:20, Goranka Bilalbegovic wrote:
> [...]
> 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" ?

how important I don't know, but I subscribe to that statement
(I wrote it years ago ...)

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

if one wants just atomic charges, I guess that Lowdin charges
(or Mulliken, or whatever recipe) are just fine. There is more 
than this in AIM methods, though.

Paolo

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