[CP2K-user] [CP2K:18607] Re: Vibrational analysis CPASSERT failed
Bram Van der Linden
bramvdlinden98 at gmail.com
Tue Apr 4 09:51:51 UTC 2023
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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