[CP2K-user] [CP2K:21890] Full charge density cube is zero everywhere

[Léon Luntadila Lufungula]

Hi,

Thanks for the clarification. 

Maybe I have one more follow-up question if you would allow it. If you want 
to improve the quality of the electron density cube file you are writing 
for a QTAIM calculation, which of the following should you focus on?
1) Increasing CUTOFF in MGRID section
2) Increasing STRIDE in E_DENSITY_CUBE
3) Reducing electron count further by changing the parameters in QS or KIND 
section

Kind regards,
Léon

On Friday, 10 October 2025 at 12:12:06 UTC+2 Jürg Hutter wrote:

> Hi
>
> the core density is not available in pseudopotential calculations (GPW and 
> GAPW).
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Léon 
> Luntadila Lufungula <Leon.luntad... at uantwerpen.be>
> Sent: Friday, October 10, 2025 11:48 AM
> To: cp2k
> Subject: Re: [CP2K:21888] Full charge density cube is zero everywhere
>
> 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
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/dfaf463e-5f7a-46d5-ba50-5e3cc22b424fn%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/dfaf463e-5f7a-46d5-ba50-5e3cc22b424fn%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion visit 
> https://groups.google.com/d/msgid/cp2k/98b9b314-13e2-4c62-bb4e-5a96aa5d9963n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/98b9b314-13e2-4c62-bb4e-5a96aa5d9963n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/8ced38c8-cc62-4483-9e2c-c3ad13cc30f4n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20251010/a160a76e/attachment.htm>