[CP2K-user] [CP2K:21888] Full charge density cube is zero everywhere

[Léon Luntadila Lufungula]

Dear Prof. Hutter,

I was wondering if you always need to do an all-electron calculation to 
reproduce the all-electron density or if you could reconstruct the 
all-electron density from a pseudopotential calculation using GAPW? I ask 
this because I used to use Quantum ESPRESSO and there you could use PAW 
pseudopotentials during your calculation and reconstruct the all-electron 
density through the projector functions, so I am wondering if this is also 
possible in CP2K when using the GAPW method (which is based on the PAW 
method) with pseudopotentials?

Thanks in advance,
Léon

On Friday, 10 October 2025 at 11:01:21 UTC+2 Jürg Hutter wrote:

> Hi
>
> I see you are doing a GPW calculation. The DENSITY_INCLUDE keyword only 
> applies to GAPW calculations.
> see
> DENSITY_INCLUDE: enum= TOTAL_HARD_APPROX
>
> Which parts of the density to include. In GAPW the electronic density is 
> divided into a hard and a soft component, and the default 
> (TOTAL_HARD_APPROX) is to approximate the hard density as a spherical 
> gaussian and to print the smooth density accurately. This avoids potential 
> artefacts originating from the hard density. If the TOTAL_DENSITY keyword 
> is used the hard density will be computed more accurately but may introduce 
> non-physical features. The SOFT_DENSITY keyword will lead to only the soft 
> density being printed. In GPW these options have no effect and the cube 
> file will only contain the valence electron density.
>
> If you want to have all electron densities, you need to do GAPW with 
> POTENTIAL ALL.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> hfruchtl <hfru... at gmail.com>
> Sent: Monday, October 6, 2025 7:06 PM
> To: cp2k
> Subject: [CP2K:21881] Full charge density cube is zero everywhere
>
> Folks,
> I have a 2-dimensionally periodic system and want to create a cube file 
> for Bader analysis (with the Henkelman program). I am using the 
> TOTAL_HARD_APPROX keyword to take care of the core charges. But the cube 
> file I get contains no charges. The first lines are:
>
> -Quickstep-
> ELECTRON DENSITY
> 217 0.000000 0.000000 0.000000
> 122 0.234963 0.000000 0.000000
> 108 0.000000 -0.228920 0.000000
> 200 0.000000 0.000000 0.236216
> 8 0.000000 21.546059 -14.495211 21.850861
> 1 0.000000 22.840666 -13.745938 23.284968
> 6 0.000000 2.379002 -6.501607 19.060353
> ...
>
> and when it comes to the values on the grid after the atom information, 
> all vales are zero. Am I doing something wrong, or does this not work for 
> periodic systems? I attach the input file for a smallish model system. The 
> version number is CP2K version 2025.1.
>
> Thanks in advance,
>
> Herbert
>
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