<div dir="ltr"><div dir="ltr"><div>Hi Matthias, <br></div><div><br></div><div>I have chosen the <code class="gmail-upper">FULL_KINETIC <span style="font-family:arial,sans-serif"><font size="2">keyword and it does work properly. Let's get the results. <br></font></span></code></div><div><code class="gmail-upper"><span style="font-family:arial,sans-serif"><font size="2"><br></font></span></code></div><div><code class="gmail-upper"><span style="font-family:arial,sans-serif"><font size="2">Best wishes, <br></font></span></code></div><div><code class="gmail-upper"><span style="font-family:arial,sans-serif"><font size="2">Mohammad <br></font></span></code></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 29, 2022 at 12:45 PM Krack Matthias (PSI) <<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="gmail-msg-3220429339481888264"> <div style="overflow-wrap: break-word;" lang="en-CH"> <div class="gmail-m_-3220429339481888264WordSection1"> <p class="MsoNormal"><span lang="EN-US">Hi Mohammad<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">The current CP2K release 2022.1 prints in that case the more informative error message: “PRECONDITIONER FULL_ALL is not compatible with ROTATION.”<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p> <div style="border-color:rgb(181,196,223) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"> <p class="MsoNormal" style="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 Mohammad Izadi <<a href="mailto:izadi0511@gmail.com" target="_blank">izadi0511@gmail.com</a>><br> <b>Reply 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>Date: </b>Sunday, 28 August 2022 at 06:42<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:17561] CPASSERT failed<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Dear CP2K developers, <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">I have got the frequent error called "<b>CPASSERT failed</b>", I have gone through the discussions within the group to find solution but I could not solve the error! Whenever I remove the NO radical from the system and make comment some relative lines in input file it dose work properly for pure water. In- and output files are attached for both of the systems. I am using version 5.1of cp2k. I highly appreciate any help. <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">*******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ qs_scf.F:785 *<br> *******************************************************************************<br> <br> <br> ===== Routine Calling Stack =====<br> 6 init_scf_loop<br> 5 scf_env_do_scf<br> 4 qs_energies<br> 3 qs_forces<br> 2 qs_mol_dyn_low<br> 1 CP2K<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Best regards, <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36pt">Mohammad Ebrahim Izadi <u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36pt">-- <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/ed39a15a-4076-4e72-80a2-017e50d6bed9n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/ed39a15a-4076-4e72-80a2-017e50d6bed9n%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </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/ED4FD08C-B14A-4C37-8567-13F35765D812%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ED4FD08C-B14A-4C37-8567-13F35765D812%40psi.ch</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/CAP_%2B%3DViJyUvvJKxO0mAvwW5jiVUwxGc3f1ce6M21k9fCGzbmqQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAP_%2B%3DViJyUvvJKxO0mAvwW5jiVUwxGc3f1ce6M21k9fCGzbmqQ%40mail.gmail.com</a>.<br />