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

[Léon Luntadila Lufungula]

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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