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 <[email protected]> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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