[CP2K-user] [CP2K:21465] EPS_DEFAULT Meaning

[Krack Matthias]

“eps” is a short for “epsilon” and refers to a threshold value which controls the numerical accuracy.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Robert Molt <rwmolt07 at gmail.com>
Date: Wednesday, 14 May 2025 at 14:29
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:21464] EPS_DEFAULT Meaning
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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