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?<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, May 14, 2025 at 8:00:32 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">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Open the CP2K input reference
<u></u><u></u></span></p>
<p class="MsoNormal"><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=1747310565577000&usg=AOvVaw0Gvdx2KiYGMhyr9jGIIMjO">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT</a><u></u><u></u></span></p>
<p class="MsoNormal"><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.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Alternatively, you can consult the source code:<u></u><u></u></span></p>
<p class="MsoNormal"><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=1747310565577000&usg=AOvVaw0MUxhX-cbSKY4yy_mXWdrI">https://github.com/cp2k/cp2k/blob/master/src/cp_control_utils.F - L837-L858</a><u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><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 13:32<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:21462] EPS_DEFAULT Meaning<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Good morning,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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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