[CP2K-user] [CP2K:21347] Re: CPASSERT ERROR

[Marcella Iannuzzi]

Hi ....
There is quite a weird selection of methods in the input,
starting from the request of a GEO_OPT for one single atom.
I suggest that you simplify the input selecting only the basic and needed 
methods.
Regards
Marcella




On Tuesday, April 8, 2025 at 12:27:32 PM UTC+2 anirudhna... at gmail.com wrote:

> Greetings, 
> I am trying to run some test calculations like H2, H Radical and so on 
> along with spin polarization. I am facing the error: 
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                   
> qs_environment.F:1556 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack =====
>
>             2 qs_init_subsys
>             1 CP2K
> Any help would be appreciated, Thank you.
>

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