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

[Jones Tsz-Kai Wan]

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