[Pw_forum] Charge and spin densities on radial grid given by PAW calculations

[Paolo Giannozzi]

Jones Tsz-Kai Wan wrote:

> I am working on hyperfine tensor and I need very precise description
> of charge and spin densities using PAW method. I suppose such
> densities are first calculated using radial grid in the code. However,
> the charge and spin densities are only given on the regular grid, but
> not on the radial grid. Does anyone know how I can obtain the
> charge/spin density on radial grid?

I had a related problem some time ago: how to plot PAW charge
density. A quick-and-dirty solution (courtesy of LP) is to use
a very dense FFT grid: see option plot_num=17 of pp.x . This is
not what you need, but you can take inspiration from that part
of code (subroutine "PAW_make_ae_charge")

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy