[QE-users] PAW compensation charge density

[Paolo Giannozzi]

For plotnum=0 the charge density in PAW includes only the "smooth" part
that can be represented with plane waves. Atomic-like quantities that are
represented on atom-centered radial grids can be added in two ways:
- with code pp.x, using plotnum=17and a horribly dense FFT grid, or
- using code PP/src/pawplot.x (1D or 2D only, if I remember correctly)

Paolo

On Tue, Dec 22, 2020 at 1:15 PM Jingyang Wang <jw598 at cornell.edu> wrote:

> Dear QE users and developers,
>
> When we apply plotnum=0 in pp.x for PAW pseudopotential calculations, does
> the output density already include the atomic compensation charge density
> as well? If not, is there an option to get it?
>
> Thanks,
>
> Jingyang Wang
> Postdoctoral Fellow
> Stanford University
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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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