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
