[CP2K-user] [CP2K:18608] Re: Vibrational analysis CPASSERT failed

[Jürg Hutter]

Hi
What CP2K version are you using? This problem should be fixed in newer versions.
regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Bram Van der Linden <bramvdlinden98 at gmail.com>
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 (google.com)<https://groups.google.com/g/cp2k/c/Eegxlydj0TQ/m/Uo5oqj5vAgAJ>

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

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