[Pw_forum] Charge density minus atomic ones

[Paolo Giannozzi]

Yes, the code computes the superposition of atomic charges, as found in the
pseudopotential files, and subtracts it from the valence charge. Note that
- the superposition of atomic charges is done in reciprocal space: Fourier
components exceeding the cutoff will be "lost"
- the atomic charges in pseudopotential files are typically computed for
the atomic reference configuration used in the generation of the
pseudopotential, not always coinciding with the ground state

Paolo

On Sat, Apr 2, 2016 at 9:20 PM, Juan Jose Melendez Martinez <
melendez at unex.es> wrote:

> Dear all
>
> We want to calculate the change in the electronic density when a molecule
> is added to a crystal frame. We have seen that pp.x allows one (plot_num 9)
> calculate the actual electronic density minus the superposition of the
> atomic ones. Our question is: how does QE calculate the reference
> electronic density, that is, the superposition of atomic ones? My guess it
> that it builds it from the pseudopotential file, so that only one run is
> enough. Is this right?
>
> Thanks in advance.
>
> Juanjo
>
> Dr. Juan J. Meléndez Martínez
> Dpt. of Physics
> University of Extremadura
> Avda. de Elvas, s/n 06006 Badajoz (Spain)
>
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> Pw_forum at pwscf.org
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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