Someone else has reported this same behaviour: 

<a href="https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ">Calculating vibrational modes of a CO2 molecule (google.com)</a><br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Op dinsdag 4 april 2023 om 11:51:52 UTC+2 schreef Bram Van der Linden:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">More details on the error:<div><br><div> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                             CPASSERT failed                          *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                       motion/vibrational_analysis.F:733 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack =====<br><br>            2 build_D_matrix<br>            1 CP2K<br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Op dinsdag 4 april 2023 om 11:49:52 UTC+2 schreef Bram Van der Linden:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<div><br></div><div>I tried a vibrational analysis using the relaxed coordinates which are calculated with a geometry optimization (see input file). This results in a CPASSERT failed error.</div><div>If I use the following coordinates, I don't get this error:</div><div>      C 6.92 5.00 5.00<br>      S 5.35 5.00 5.00<br>      O 8.10 5.00 5.00<br></div><div>These are the relaxed coordinates, but rounded down to 2 decimals. What causes this issue and how can I circumvent it?</div><div><br></div><div>Many thanks for the help!</div><div><br></div><div>With kind regards,</div><div><br></div><div>Bram</div></blockquote></div></blockquote></div>

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