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><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>

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