[CP2K-user] [CP2K:18612] Re: Vibrational analysis CPASSERT failed

[Bram Van der Linden]

Hi ,

Many thanks! That indeed seems to solve the problem!

Bram

Op dinsdag 4 april 2023 om 13:11:43 UTC+2 schreef Jürg Hutter:

> Hi
> update to the latest version CP2K v2023.1
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Bram 
> Van der Linden <bramvdl... at gmail.com>
> 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: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Bram 
> Van der Linden <bramvdl... 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<http://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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