EPS_SCF meaning

[Matt W]

Hi again,

it has a different meaning depending on whether you are running OT or a 
full diagonalisation:

If OT, then it is the largest gradient of the energy with respect to 
changing any of the molecular orbital coefficients.

If diagonalisation it is the largest change in the density matrix at the 
last step.

This means that it should be set differently for the different types of 
SCF. You can check how well converged the energy/forces are with different 
settings.

Matt

On Sunday, June 3, 2018 at 2:18:19 PM UTC+1, Dawid das wrote:
>
> Dear CP2K Users,
>
> What does EPS_SCF parameter for SCF convergence actually mean? It's not 
> the energy 
> covnergence criterium as far as I can see in my output.
>
> Best wishes,
> Dawid Grabarek
>
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