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

[Bram Van der Linden]

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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