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

[Anirudh Natarajan]

Hey, Thanks for the suggestion.This was part of a template I am using. 
However, I am facing this error only when I am setting spin polarization 
TRUE, and to my knowledge I have given the spin state correct, charge 0 and 
multiplicity 2 for a H radical. Any other suggestions? 

Thanks
Anirudh

On Tuesday, April 8, 2025 at 12:45:08 PM UTC+2 Marcella Iannuzzi wrote:

> 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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