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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Try to use only DZVP-SR-MOLOPT basis sets first and decrease EPS_DEFAULT to 1.0E-12 or less.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">M.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Tahere Kheshti<br>
<b>Gesendet:</b> Samstag, 12. Juni 2021 20:35<br>
<b>An:</b> cp...@googlegroups.com<br>
<b>Betreff:</b> [CP2K:15555] stopping run without any error alert<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear cp2k users<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I am a new user for cp2k and trying to run DFT calculations on perovskite materials.<o:p></o:p></p>
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<p class="MsoNormal">I have started from the single crystal x-ray structure include H, C, N, Cl, Br, F, and In atoms. There are 114 atoms in my unit cell!
<o:p></o:p></p>
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<p class="MsoNormal">I want to optimize this structure using the<b> PBE XC functional</b> by
<b>cell opt run type</b>. The DZVP-MOLOPT basis sets were used to describe non-metallic atoms and TZVP-SR-MOLOPT for In.<o:p></o:p></p>
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<p class="MsoNormal">After 10 days, <b>my running was stopped without any error alert!
</b>I don't know what the problem is?<b>!</b><o:p></o:p></p>
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<p class="MsoNormal"><b>It should be mentioned that the memory of my computer cluster is 16 GB with 8 cores! I am running cp2k v.6.1. in parallel 16 cores!</b><o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b>C</b>ould you please help me to fix it!<o:p></o:p></p>
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<p class="MsoNormal">IThe input and output files were attached.<o:p></o:p></p>
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