<div dir="ltr">Thank you, Matthias.<div><br></div><div>But it only holds for cell or geometry optimization? Because so far I have performed SCF calculations using both k-points and USE_PREV_P as extrapolation method, and it worked pretty well.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 10, 2021 at 5:40 AM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@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 lang="EN-US"> <div class="gmail-m_-4274712109728591277WordSection1"> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Hi Lucas<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">The extrapolation method USE_PREV_P is not available with k points in CP2K v6.1. Either you use the latest CP2K release (or the trunk version) or you switch to USE_GUESS as extrapolation method.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt;font-family:Calibri,sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <div style="border-top:none;border-right:none;border-bottom:none;border-left:1.5pt solid blue;padding:0cm 0cm 0cm 4pt"> <div> <div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif">Von:</span></b><span lang="DE" style="font-size:11pt;font-family:Calibri,sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>Lucas Bandeira<br> <b>Gesendet:</b> Sonntag, 9. Mai 2021 23:02<br> <b>An:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Betreff:</b> [CP2K:15316] Error: CPASSERT failed<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <div> <p class="MsoNormal">Dear cp2k group,<u></u><u></u></p> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">I am trying to optimize a Cu structure using cp2k interfaced with ASE, but after the first SCF the calculations are interrupted, and the following message is printed:<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><i>CPASSERT failed</i><u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Could somebody help me to solve this error?<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Attached are the ASE file that I am using, the cp2k input file that ASE generates, and the output file.<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Yours faithfully,<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">Lucas Bandeira<u></u><u></u></p> </div> </div> <p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAM1%3DHZ%3Do0i%3DiAF_jUtVWV6WBmBaMOJWA5LS88DK2%2BGZAvxt%2BSw%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAM1%3DHZ%3Do0i%3DiAF_jUtVWV6WBmBaMOJWA5LS88DK2%2BGZAvxt%2BSw%40mail.gmail.com</a>.<u></u><u></u></p> </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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/700ba4eaf50f4ef49165705a7a650381%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/700ba4eaf50f4ef49165705a7a650381%40psi.ch</a>.<br> </blockquote></div>