Dear Paolo, On Mon, Jan 11, 2010 at 6:00 PM, Paolo Giannozzi <giannozz at democritos.it> wrote: > 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")
I actually did the same before but the spin density obtained does not change much. What is the gird size you used? Also, I can't see plot_num=17 in my current version (4.1.1). Is is only available in the CVS version? Regards, Jones
