Printing E_DENSITY_CUBE at each SCF step

[Léon Luntadila Lufungula]

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

[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.

[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

 

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[Léon Luntadila Lufungula]

Dear Matthias,

I have tried your suggestion and it seems to work, but I get the feeling that the electron density for MAX_SCF=1 is not a superposition of atomic densities but already a modified electron density after one SCF cycle (visualizing it for the H2 molecule shows an asymmetric density). Is it possible to print the initial guess density for SCF_GUESS=ATOMIC? Setting MAX_SCF=0 doesn't print the electron density at all...

Kind regards,

Léon

[Krack Matthias]

Dear Léon

 

I am afraid that printing the initial density guess as a cube file requires a code change.

 

Best

 

Matthias

 

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[Jürg Hutter]

Hi

you can try with density mixing and alpha = 0.0 and stop after 1 iteration.
Not tested, but might work.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Krack Matthias <matthia...@psi.ch>
Sent: Tuesday, January 28, 2025 11:05 AM
To: cp...@googlegroups.com
Subject: Re: [CP2K:21082] Re: Printing E_DENSITY_CUBE at each SCF step

Dear Léon

I am afraid that printing the initial density guess as a cube file requires a code change.

Best

Matthias

From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntad...@uantwerpen.be>
Date: Tuesday, 28 January 2025 at 10:29
To: cp2k <cp...@googlegroups.com>
Subject: Re: [CP2K:21081] Re: Printing E_DENSITY_CUBE at each SCF step
Dear Matthias,

I have tried your suggestion and it seems to work, but I get the feeling that the electron density for MAX_SCF=1 is not a superposition of atomic densities but already a modified electron density after one SCF cycle (visualizing it for the H2 molecule shows an asymmetric density). Is it possible to print the initial guess density for SCF_GUESS=ATOMIC? Setting MAX_SCF=0 doesn't print the electron density at all...

Kind regards,
Léon

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