Dear Marcos,
> I guess so. I remember one of the e-mails of the list, in which Emilio
> talks about the calculation of PDOS in siesta. Since it is mulliken-like
> in nature, it would depend on the basis set as well. However, the
> integration over atomic spheres is what makes me a bit worried on
> practical aspects: how to choose the sphere radius? Although it would have
> the advantage of being effectively independent of the basis set, as you
> say, I don't see, in principle, a reasonable way of choosing the radii.
> Maybe there is, but I really can't think, at the moment, of any reasonable
> way. Any tips?
Look at the definition of Bader-charge as I already suggested before.
Yours,
Adam
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Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology and
Atomfizika Tanszék Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
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