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<p class="MsoNormal"><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Dear Geng<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>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Your water input works fine for me. You should check if your CP2K binary is working properly by running some of the test inputs.<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">HTH<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">Matthias<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"><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>Sun Geng<br>
<b>Gesendet:</b> Mittwoch, 20. Januar 2021 01:43<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14593] optimization of a water molecule fails<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear CP2K users,<o:p></o:p></p>
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<p class="MsoNormal">I am using CP2K with OT method to optimize a H2O molecule in vacuum.<o:p></o:p></p>
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<p class="MsoNormal">I attached an example that the OT fails to converge the wavefunction.<o:p></o:p></p>
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<p class="MsoNormal">This is one of the examples that I've encountered. OT method is able to converge the wavefunctions for a few steps, but frequently gets stuck and eventually fails at the end.<o:p></o:p></p>
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<p class="MsoNormal">Is there any suggestion for improving the input?<o:p></o:p></p>
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<p class="MsoNormal">Thank you very much in advance.<br>
Best Wishes,<br>
Geng<o:p></o:p></p>
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