Dear Matthias,<div>Thank you very much,</div><div>I tested the inputs on another computer, and It indeed converges well.</div><div>It is surprising that different executables could lead to different results, besides the CPU efficiency.</div><div><br>Best,<br>Geng</div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年1月19日星期二 UTC-8 下午11:56:22<Matthias Krack> 写道：<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="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Dear Geng<u></u><u></u></span></p>
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<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.<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div>
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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"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>Sun Geng<br>
<b>Gesendet:</b> Mittwoch, 20. Januar 2021 01:43<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:14593] optimization of a water molecule fails<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Dear CP2K users,<u></u><u></u></p>
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<p class="MsoNormal">I am using CP2K with OT method to optimize a H2O molecule in vacuum.<u></u><u></u></p>
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<p class="MsoNormal">I attached an example that the OT fails to converge the wavefunction.<u></u><u></u></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.<u></u><u></u></p>
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<p class="MsoNormal">Is there any suggestion for improving the input?<u></u><u></u></p>
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<p class="MsoNormal">Thank you very much in advance.<br>
Best Wishes,<br>
Geng<u></u><u></u></p>
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