[CP2K-user] [CP2K:21079] Re: Printing E_DENSITY_CUBE at each SCF step

[Krack Matthias]

Dear Léon

The E_DENSITY_CUBE file data are only calculated in CP2K’s post-SCF routine and therefore the QS_SCF parameter does not have any impact. As a workaround, you can either try to hack the code or force a stop of the SCF iteration after different numbers of SCF steps using the MAX_SCF input parameter.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Date: Monday, 27 January 2025 at 16:16
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21079] Re: Printing E_DENSITY_CUBE at each SCF step
P.S. The input file I provided was the one with E_DENSITY_CUBE set to MEDIUM, so this will not give any cube files if someone were to try it out. In attachment you can find the input file with the MEDIUM keyword removed.
On Monday, 27 January 2025 at 16:13:12 UTC+1 Léon Luntadila Lufungula wrote:
Dear all,

For teaching purposes I wanted to print the electron density at each SCF step to show to my students how the electron density varies going from the initial superposition of atomic densities to the final molecular density. However, even with the FORCE_EVAL/DFT/PRINT/E_DENSITY_CUBE/EACH/QS_SCF parameter set to 1 it does not print the cube files within a SCF loop, only those for each GEO_OPT step.

I've tried setting the SECTION_PARAMETERS for E_DENSITY_CUBE to MEDIUM, HIGH and even DEBUG, but this even stopped printing them alltogether, while ON or SILENT prints only those of the GEO_OPT calculation. Therefore, I was wondering if there is a way to do this or if it is just impossible to do at present?

Kind regards,
Léon
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