[CP2K-user] [CP2K:21084] Re: Printing E_DENSITY_CUBE at each SCF step

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Krack Matthias <matthias.krack at psi.ch>
Sent: Tuesday, January 28, 2025 11:05 AM
To: cp2k at 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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Date: Tuesday, 28 January 2025 at 10:29
To: cp2k <cp2k at 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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