<div dir="ltr">THANKS!!!!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 6 Nov 2023 at 10:58, Krack Matthias <<a href="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div class="msg754940543988171435"> <div lang="en-CH" style="overflow-wrap: break-word;"> <div class="m_754940543988171435WordSection1"> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">The evolution of the (Pot.) energies in your .ener file indicates that the wavefunction optimizations start to fail quickly most likely because you try to run (converge) a metallic system without any <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html" target="_blank"> SMEAR</a>ing. A sub-atto-second MD time step does not help here.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p> <div id="m_754940543988171435mail-editor-reference-message-container"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(181,196,223);padding:3pt 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Jonathan Torstensen <<a href="mailto:jonators@gmail.com" target="_blank">jonators@gmail.com</a>><br> <b>Date: </b>Monday, 6 November 2023 at 09:24<br> <b>To: </b><a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19465] Fwd: Pt system heating up<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <span style="font-size:11pt"><u></u> <u></u></span></p> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">---------- Forwarded message ---------<br> From: <strong><span style="font-family:Calibri,sans-serif">Jonathan Torstensen</span></strong> <<a href="mailto:jonators@gmail.com" target="_blank">jonators@gmail.com</a>><br> Date: Mon, 6 Nov 2023 at 09:19<br> Subject: Pt system heating up<br> To: <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12pt;margin-left:36pt"> <span style="font-size:11pt"><u></u> <u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Dear all, <u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Can you explain to me why this system is heating up? <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I stopped the simulation at about 275 K, but from previous experiences it wil reach >1000 K eventually?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">I need it to become stable so I can simulate the next part, Pt-water interactions. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Best, Jonathan <u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p> </div> </div> </div> </div> </div> <p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CABEx5tREOygp4JVcX9qdfEvAXKLz-%2B468M7m5VirzWNHNn%3DY9A%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CABEx5tREOygp4JVcX9qdfEvAXKLz-%2B468M7m5VirzWNHNn%3DY9A%40mail.gmail.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827B0F46B38DB007B37C1C9F4AAA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827B0F46B38DB007B37C1C9F4AAA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br> </div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CABEx5tREO1GVo_b-WnYHj892oPugqTAoMf6qUJ48iNaNRM%2B5JA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CABEx5tREO1GVo_b-WnYHj892oPugqTAoMf6qUJ48iNaNRM%2B5JA%40mail.gmail.com</a>.<br />