Hey, Thanks for the suggestion.This was part of a template I am using. <br /><div> However, I am facing this error only when I am setting spin polarization TRUE, and to my knowledge I have given the spin state correct, charge 0 and multiplicity 2 for a H radical. Any other suggestions? <br /></div><div><br /></div><div>Thanks</div><div>Anirudh</div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 8, 2025 at 12:45:08 PM UTC+2 Marcella Iannuzzi 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;">Hi ....<div>There is quite a weird selection of methods in the input,</div><div>starting from the request of a GEO_OPT for one single atom.</div><div>I suggest that you simplify the input selecting only the basic and needed methods.</div><div>Regards</div><div>Marcella</div><div><br></div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, April 8, 2025 at 12:27:32 PM UTC+2 <a href data-email-masked rel="nofollow">anirudhna...@gmail.com</a> 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>Greetings, <br></div><div>I am trying to run some test calculations like H2, H Radical and so on along with spin polarization. I am facing the error: <br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                             CPASSERT failed                          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                   qs_environment.F:1556 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br>            2 qs_init_subsys<br>            1 CP2K</div><div>Any help would be appreciated, Thank you.</div></blockquote></div></blockquote></div>

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