<p>Dear CP2K community,</p> <p>Greetings, and thank you once again for your responses.</p> <p>I have tried adjusting the input file and consulted the input manuals, but I am still encountering the same error. Am I possibly overlooking something obvious? I apologize for the repeated questions and truly appreciate your patience and assistance.</p> <p>Any further guidance would be greatly appreciated. <br />Thank you</p><p>Anirudh</p><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, April 23, 2025 at 10:26:18 AM UTC+2 Krack Matthias wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Just drop or comment the keyword RELAX_MULTIPLICITY and specify the desired/expected multiplicity with keyword MULTIPLICITY.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The FIXED_MAGNETIC_MOMENT keyword has only an effect when smearing is activated which is not the case by default.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div> <div></div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Anirudh Natarajan <<a href data-email-masked rel="nofollow">anirudhna...@gmail.com</a>><br> <b>Date: </b>Wednesday, 23 April 2025 at 10:21<br> <b>To: </b><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:21407] CPASSERT qs initialization<u></u><u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Thanks for the clarification, if i want to work with a fixed spin state from the beginning and do not want to relax the spin/flip spins, what should i do? In addition to the multiplicity, should I just give the fixed magnetic moment, and give RELAX_MULTIPLICITY as 0? <u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt">On Wed, Apr 23, 2025 at 9:59<span style="font-family:"Arial",sans-serif"> </span>AM Krack Matthias <<a href data-email-masked rel="nofollow">matthia...@psi.ch</a>> wrote:<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">The default for </span>RELAX_MULTIPLICITY <span lang="EN-US">is zero and very small positive values are used typically to promote spin flips. A large value of -1 (Hartree) doesn’t seem to make much sense.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <div> <div> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor currentcolor"> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="color:black">From: </span></b><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Anirudh Natarajan <<a href data-email-masked rel="nofollow">anirudhna...@gmail.com</a>><br> <b>Date: </b>Wednesday, 23 April 2025 at 06:33<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:21405] CPASSERT qs initialization</span><u></u><u></u></p> </div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> Thanks for the responses, I have fixed the geometry issue. <br> I want to fix the spin and do not want to relax it, based on the multiplicity i am giving it in the beginning. <br> So do the keywords <em><span style="font-family:"Aptos",sans-serif">FIXED_MAGNETIC_MOMENT and RELAX_MULTIPLICITY </span></em>be the reason behind the error? <br> <br> I am using RELAX_MULTIPLICITY -1 here. Could it be the problem?<u></u><u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> On Tuesday, April 22, 2025 at 12:41:12<span style="font-family:"Arial",sans-serif"> </span>PM UTC+2 Krack Matthias wrote:<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid windowtext 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt;border-color:currentcolor currentcolor currentcolor rgb(204,204,204)"> <div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">I cannot reproduce the error with the provided input. I get the error that the distance between the atoms 26 and 19 is zero. </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Best</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">M.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><u></u><u></u></p> </div> </div> <div> <div> <div> <div> <div> <div style="border:none;border-top:solid windowtext 1.0pt;padding:3.0pt 0cm 0cm 0cm;border-color:currentcolor currentcolor"> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:108.0pt"> <b><span style="color:black">From: </span></b><span><span style="color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span></span><span style="color:black"> <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of Anirudh Natarajan <<span><a href data-email-masked rel="nofollow">anirudhna...@gmail.com</a></span>><br> <b>Date: </b>Sunday, 20 April 2025 at 13:34<br> <b>To: </b>cp2k <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:21394] CPASSERT qs initialization</span><u></u><u></u></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:108.0pt"> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CPASSERT failed *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ qs_environment.F:1556 *<br> *******************************************************************************<br> <br> Can someone help me point out at the exact nature of this error? This happens to be a very repetitive error for me inspite of changing orbitals, smearing, kpoints and so on. <u></u><u></u></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<u></u><u></u></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="margin-left:108.0pt"> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" 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