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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">one problem with your input is that you are using basis sets optimized for GTH pseudopotentials instead of all-electron basis sets. Moreover, an EPS_DEFAULT value of
1.0E-3 is by far too large, try 1.0E-12.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Miguel RP <miguelrpov42@gmail.com><br>
<b>Date: </b>Friday, 20 December 2024 at 10:18<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:20989] CPASSERT failed error<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Hello - I am attempting<span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1D1C1D;background:#F8F8F8"> to perform an all-electron calculation in CP2K by changing the <b>POTENTIAL</b> keyword to <b>ALL</b> and
applying the Gaussian and Augmented Plane Waves (GAPW) method. While the calculations initially run without issue, they consistently terminate with an error that is both frustrating and difficult to resolve...*******************************************************************************</span><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1D1C1D"><br>
<span style="background:#F8F8F8"> * ___ *</span><br>
<span style="background:#F8F8F8"> * / \ *</span><br>
<span style="background:#F8F8F8"> * [ABORT] *</span><br>
<span style="background:#F8F8F8"> * \___/ CPASSERT failed *</span><br>
<span style="background:#F8F8F8"> * | *</span><br>
<span style="background:#F8F8F8"> * O/| *</span><br>
<span style="background:#F8F8F8"> * /| | *</span><br>
<span style="background:#F8F8F8"> * / \ task_list_methods.F:180 *</span><br>
<span style="background:#F8F8F8"> *******************************************************************************<br>
At the beginning I thought It could be due to the processors grouping, so I reduced the </span></span><span style="font-size:9.0pt;font-family:Monaco">NGRIDS</span><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1D1C1D;background:#F8F8F8">keyword
but I'm getting the same error again and again.</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1D1C1D;background:#F8F8F8"><br>
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</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1D1C1D;background:#F8F8F8">I attach the CP2K input and slurm files.</span><o:p></o:p></p>
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</span><o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.5pt;font-family:"Arial",sans-serif;color:#1D1C1D;background:#F8F8F8">Thanks a lot in advance!</span><o:p></o:p></p>
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</span><o:p></o:p></p>
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