[CP2K:808] how to get the "total" electron density

[Marcella Iannuzzi]

hi,

in principle it is possible to generate the cubefile of the total GAPW  
density.
Since, along the scf, the local densities are computed only on the  
spherical atomic grids ,
the easiest way  would probably be to call one more time the  
collocation routine, and compute again the density on the real space  
grid, using this time all the MOS contributions, and not only the soft  
ones. This is already done for the cubes of the wavefunctions.
However, I have the impression that on the type of grids normally used  
for cubefiles, i.e. only for visualization purposes, one would not  
resolve much of the hard contributions. It will probably appear as a  
point charge.
But it can be done

ciao
Marcella

On 13 Mar 2008, at 02:30, Axel 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.
> >