EPS_SCF meaning

[Dawid das]

Hi,

Thank you!

Best wishes,
Dawid Grabarek


W dniu poniedziałek, 4 czerwca 2018 10:29:24 UTC+2 użytkownik Matt W 
napisał:
>
> 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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