Hi,<div><br /></div><div>Thanks for the clarification. </div><div><br /></div><div>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?</div><div>1) Increasing CUTOFF in MGRID section</div><div>2) Increasing STRIDE in E_DENSITY_CUBE</div><div>3) Reducing electron count further by changing the parameters in QS or KIND section</div><div><br /></div><div>Kind regards,</div><div>Léon</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 10 October 2025 at 12:12:06 UTC+2 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>the core density is not available in pseudopotential calculations (GPW and GAPW).
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Léon Luntadila Lufungula <<a href data-email-masked rel="nofollow">Leon.luntad...@uantwerpen.be</a>>
<br>Sent: Friday, October 10, 2025 11:48 AM
<br>To: cp2k
<br>Subject: Re: [CP2K:21888] Full charge density cube is zero everywhere
<br>
<br>Dear Prof. Hutter,
<br>
<br>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?
<br>
<br>Thanks in advance,
<br>Léon
<br>
<br>On Friday, 10 October 2025 at 11:01:21 UTC+2 Jürg Hutter wrote:
<br>Hi
<br>
<br>I see you are doing a GPW calculation. The DENSITY_INCLUDE keyword only applies to GAPW calculations.
<br>see
<br>DENSITY_INCLUDE: enum= TOTAL_HARD_APPROX
<br>
<br>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.
<br>
<br>If you want to have all electron densities, you need to do GAPW with POTENTIAL ALL.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of hfruchtl <<a href data-email-masked rel="nofollow">hfru...@gmail.com</a>>
<br>Sent: Monday, October 6, 2025 7:06 PM
<br>To: cp2k
<br>Subject: [CP2K:21881] Full charge density cube is zero everywhere
<br>
<br>Folks,
<br>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:
<br>
<br>-Quickstep-
<br>ELECTRON DENSITY
<br>217 0.000000 0.000000 0.000000
<br>122 0.234963 0.000000 0.000000
<br>108 0.000000 -0.228920 0.000000
<br>200 0.000000 0.000000 0.236216
<br>8 0.000000 21.546059 -14.495211 21.850861
<br>1 0.000000 22.840666 -13.745938 23.284968
<br>6 0.000000 2.379002 -6.501607 19.060353
<br>...
<br>
<br>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.
<br>
<br>Thanks in advance,
<br>
<br>Herbert
<br>
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