[CP2K-user] [CP2K:21464] EPS_DEFAULT Meaning

[Robert Molt]

I already cited the manual in my question. I do not know what "eps" is. The 
manual does not seem to say it, as far as I can see. I want to guess that 
this is referring to the eigenvalues of the Fock matrix, but this is not 
directly stated. Can this be defined relative to somehting in SCF theory? I 
want to guess that this puts a tolerance on eigenvalues, but then this 
would seemingly be redundant to having an EPS_SCF keyword? If this is 
different than EPS_SCF, can the definition be given?

On Wednesday, May 14, 2025 at 8:00:32 AM UTC-4 Krack Matthias wrote:

> Hi
>
>  
>
> Open the CP2K input reference 
>
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT
>
> in your browser and search/find all occurrences of “EPS_DEFAULT”. 
> EPS_DEFAULT defines the default values for all EPS_xxx keywords referring 
> to EPS_DEFAULT in their description.
>
>  
>
> Alternatively, you can consult the source code:
>
> https://github.com/cp2k/cp2k/blob/master/src/cp_control_utils.F - L837-L858 
> <https://github.com/cp2k/cp2k/blob/master/src/cp_control_utils.F#L837-L858>
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Robert Molt <rwmo... at gmail.com>
> *Date: *Wednesday, 14 May 2025 at 13:32
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21462] EPS_DEFAULT Meaning
>
> Good morning,
>
>  
>
> Can someone clarify the EPS_DEFAULT keyword? The manual is unclear. It 
> states:
>
> "Try setting all EPS_xxx to values leading to an energy correct up to 
> EPS_DEFAULT"
>
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