how to get the "total" electron density

[Matthias]

Hi Axel,

indeed, the all-electron density is available with GAPW, but only in
Fourier space as it is needed for the calculation of the X-ray
diffraction spectrum. In principle one could perform a back
transformation to real space using FFT and print it as a cube file.
However, for numerical reasons you would apply in this way a low pass
filter to the all-electron density and thus you would not obtain the
true all-electron density in real space.

cheers,

Matthias

On Mar 13, 2:30 am, Axel <akoh... at gmail.com> wrote:
> hi everybody,
>
> would there be a way to get the total _electron_ density from

> quickstep GPW/GAPW calculations?
>
> i actually found a flag to output a 'total density', but that turned
> out to be the valence electron
> density plus the (smeared out?) core charge density, with the odd side
> effect that the cores were
> negative and the electrons positive. i guess it does not really
> matter, but...
>
> for all-electron GAPW calculations, this information should - in
> principle - be available.
> the question is, would it be much effort to put it into a cube file?
>
> for pseudopotential based calculations, be it GPW or GAPW one could
> just use the
> density that was "removed" during pseudopotential generation.
>
> any comments or suggestions would be highly appreciated.
>
> cheers,
>    axel.