Hi ,<div> </div><div>Many thanks! That indeed seems to solve the problem!</div><div> </div><div>Bram </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Op dinsdag 4 april 2023 om 13:11:43 UTC+2 schreef Jürg Hutter: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi update to the latest version CP2K v2023.1 regards JH ________________________________________ From: <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 Bram Van der Linden <<a href data-email-masked rel="nofollow">bramvdl...@gmail.com</a>> Sent: Tuesday, April 4, 2023 1:07 PM To: cp2k Subject: Re: [CP2K:18610] Re: Vibrational analysis CPASSERT failed Dear Jurg, I am using CP2K 8.2. Which specific version of CP2K should I use to solve this issue? Bram Op dinsdag 4 april 2023 om 13:02:42 UTC+2 schreef Jürg Hutter: Hi What CP2K version are you using? This problem should be fixed in newer versions. regards JH ________________________________________ From: <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 Bram Van der Linden <<a href data-email-masked rel="nofollow">bramvdl...@gmail.com</a>> Sent: Tuesday, April 4, 2023 11:54 AM To: cp2k Subject: [CP2K:18608] Re: Vibrational analysis CPASSERT failed Someone else has reported this same behaviour: Calculating vibrational modes of a CO2 molecule (<a href="http://google.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=http://google.com&source=gmail&ust=1680697801925000&usg=AOvVaw1maCykL7shsuDWY16GFC4t">google.com</a><<a href="http://google.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=http://google.com&source=gmail&ust=1680697801925000&usg=AOvVaw1maCykL7shsuDWY16GFC4t">http://google.com</a>>)<<a href="https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=nl&q=https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ&source=gmail&ust=1680697801925000&usg=AOvVaw3pDKdKUvNIo7nllrcvD6a_">https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ</a>> Op dinsdag 4 april 2023 om 11:51:52 UTC+2 schreef Bram Van der Linden: More details on the error: ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ CPASSERT failed * * | * * O/| * * /| | * * / \ motion/vibrational_analysis.F:733 * ******************************************************************************* ===== Routine Calling Stack ===== 2 build_D_matrix 1 CP2K Op dinsdag 4 april 2023 om 11:49:52 UTC+2 schreef Bram Van der Linden: Dear all, 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. If I use the following coordinates, I don't get this error: C 6.92 5.00 5.00 S 5.35 5.00 5.00 O 8.10 5.00 5.00 These are the relaxed coordinates, but rounded down to 2 decimals. What causes this issue and how can I circumvent it? Many thanks for the help! With kind regards, Bram -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>>. 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