[CP2K-user] [CP2K:21081] Re: Printing E_DENSITY_CUBE at each SCF step

[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

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