<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Just drop or comment the keyword RELAX_MULTIPLICITY and specify the desired/expected multiplicity with keyword MULTIPLICITY.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">The FIXED_MAGNETIC_MOMENT keyword has only an effect when smearing is activated which is not the case by default.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p> <div id="mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:0cm;margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Anirudh Natarajan <anirudhnatarajan23@gmail.com><br> <b>Date: </b>Wednesday, 23 April 2025 at 10:21<br> <b>To: </b>cp2k@googlegroups.com <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:21407] CPASSERT qs initialization<o:p></o:p></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? <o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></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="mailto:matthias.krack@psi.ch">matthias.krack@psi.ch</a>> wrote:<o:p></o:p></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <div id="m_-7684452582722967821mail-editor-reference-message-container"> <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="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:72.0pt"> <b><span style="color:black">From: </span></b><span style="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 Anirudh Natarajan <<a href="mailto:anirudhnatarajan23@gmail.com" target="_blank">anirudhnatarajan23@gmail.com</a>><br> <b>Date: </b>Wednesday, 23 April 2025 at 06:33<br> <b>To: </b>cp2k <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>><br> <b>Subject: </b>Re: [CP2K:21405] CPASSERT qs initialization</span><o:p></o:p></p> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;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?<o:p></o:p></p> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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:<o:p></o:p></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt">Hi</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="DE-CH" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">Best</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt">M.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <span lang="EN-US" style="font-size:11.0pt"> </span><o:p></o:p></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="mso-margin-top-alt:auto;margin-bottom:12.0pt;margin-left:108.0pt"> <b><span style="color:black">From: </span></b><span class="m-7684452582722967821msohyperlink"><span style="color:black"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span></span><span style="color:black"> <<span class="m-7684452582722967821msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>> on behalf of Anirudh Natarajan <<span class="m-7684452582722967821msohyperlink"><a href="mailto:anirudhna...@gmail.com" target="_blank">anirudhna...@gmail.com</a></span>><br> <b>Date: </b>Sunday, 20 April 2025 at 13:34<br> <b>To: </b>cp2k <<span class="m-7684452582722967821msohyperlink"><a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:21394] CPASSERT qs initialization</span><o:p></o:p></p> </div> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;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. <o:p></o:p></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<o:p></o:p></p> </div> </div> </div> </div> </div> <div> <div> <div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:108.0pt"> To unsubscribe from this group and stop receiving emails from it, send an email to <span class="m-7684452582722967821msohyperlink"><a href="mailto:cp2k%2Buns...@googlegroups.com" target="_blank">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"> https://groups.google.com/d/msgid/cp2k/91ad7821-8d19-430d-9bcd-a55c91ceb772n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </div> </blockquote> </div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> -- <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 visit <a href="https://groups.google.com/d/msgid/cp2k/68346e7c-f3f0-47f4-8ef8-59335af790c8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/68346e7c-f3f0-47f4-8ef8-59335af790c8n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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 visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08270D6CF59D73EE38EF3EECF4BA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/ZRAP278MB08270D6CF59D73EE38EF3EECF4BA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<o:p></o:p></p> </div> </blockquote> </div> <p class="MsoNormal" style="margin-left:36.0pt">-- <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 visit <a href="https://groups.google.com/d/msgid/cp2k/CALOrjmDTwD3PFt0XzoBJNwVNX8Uud2cBOMRkxcT9-VutLZ%3DPCQ%40mail.gmail.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/CALOrjmDTwD3PFt0XzoBJNwVNX8Uud2cBOMRkxcT9-VutLZ%3DPCQ%40mail.gmail.com</a>.<o:p></o:p></p> </div> </div> </div> </div> </body> </html> <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 visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827E58CDE28337B17DF6F49F4BA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB0827E58CDE28337B17DF6F49F4BA2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.<br />