[CP2K-user] [CP2K:18607] Re: Vibrational analysis CPASSERT failed

[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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