I believe you are invoking that "epsilon" is often used as a <u>symbol</u> for a tolerance in numerical work. That is not my question. I am asking for the mathematical definition being invoked here; it is a control parameter <u>for what</u>? I am guessing that this is a control parameter for the SCF energy?<br /><br />EPS_SCF appears in a different CP2K manual and has the definition "Target accuracy for the SCF convergence" This is a somewhat unclear definition, but given that it has a default threshold of 10**-5, I will assume it is stating that the largest matrix element difference between iterations must be no bigger than the threshold, since that is the usual criterion (as opposed to converged energy or converged eigenvalues).<div><br /></div><div>Is EPS_DEFAULT overriding EPS_SCF values to govern convergence? Assuming that "epsilon" here is a numerical tolerance for an SCF, what specific element of the SCF process is it managing?<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 14, 2025 at 8:51:12 AM UTC-4 Krack Matthias wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">“eps” is a short for “epsilon” and refers to a threshold value which controls the numerical accuracy.<u></u><u></u></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Robert Molt <<a href data-email-masked rel="nofollow">rwmo...@gmail.com</a>><br>
<b>Date: </b>Wednesday, 14 May 2025 at 14:29<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>Re: [CP2K:21464] EPS_DEFAULT Meaning<u></u><u></u></span></p>
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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?<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">On Wednesday, May 14, 2025 at 8:00:32<span style="font-family:"Arial",sans-serif"> </span>AM UTC-4 Krack Matthias wrote:<u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt">Hi</span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt">Open the CP2K input reference </span>
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<span lang="EN-US" style="font-size:11.0pt"><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html%23CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT&source=gmail&ust=1747318748190000&usg=AOvVaw1_k9igFiHH_o0rPZ_QXIdA">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT</a></span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt">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.</span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt">Alternatively, you can consult the source code:</span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt"><a href="https://github.com/cp2k/cp2k/blob/master/src/cp_control_utils.F#L837-L858" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/blob/master/src/cp_control_utils.F%23L837-L858&source=gmail&ust=1747318748190000&usg=AOvVaw2iUTwI75ttrTdXpzMIDZVT">https://github.com/cp2k/cp2k/blob/master/src/cp_control_utils.F - L837-L858</a></span><u></u><u></u></p>
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<span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p>
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<b><span style="color:black">From: </span></b><span style="color:black"><span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Robert Molt <<span><a href data-email-masked rel="nofollow">rwmo...@gmail.com</a></span>><br>
<b>Date: </b>Wednesday, 14 May 2025 at 13:32<br>
<b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br>
<b>Subject: </b>[CP2K:21462] EPS_DEFAULT Meaning</span><u></u><u></u></p>
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Good morning,<u></u><u></u></p>
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Can someone clarify the EPS_DEFAULT keyword? The manual is unclear. It states:<br>
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"Try setting all EPS_xxx to values leading to an energy correct up to EPS_DEFAULT"<u></u><u></u></p>
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