[CP2K-user] [CP2K:18269] Re: CPASSERT failed due to "SCRF"

[Marcella Iannuzzi]

Dear Rajendra Maharjan

When using the reaction field, one has to define in input the sphere, 
either giving the coordinates of its center or a list of atoms to find the 
geometrical center.
For instance


      &SPHERE

        RADIUS [angstrom] 3.0

        &CENTER

           XYZ [angstrom] 4.0 4.0 4.0

        &END

      &END



or


      &SPHERE

        RADIUS [angstrom] 6.0

        &CENTER

           ATOM_LIST 1

        &END

     &END

Regards

Marcella

On Wednesday, December 28, 2022 at 11:09:00 PM UTC+1 Rajendra Maharjan 
wrote:

> Greetings,
> For single point energy calculation of the non-periodic water clusters, 
> the cp2k program runs correctly. But when I added 'scrf' section with 
> radius equal to the size of the water cluster in the cp2k input file, it 
> throws error as;
>  
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                 
>  cp_ddapc_methods.F:882 *
>
>  *******************************************************************************
>
> Is there any problem due to addition of reaction field outside the water 
> cluster?
>
> Thanks!
>
> Rajendra Maharjan
>

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