[CP2K-user] [CP2K:21405] CPASSERT qs initialization

[Anirudh Natarajan]

Thanks for the responses, I have fixed the geometry issue. 
I want to fix the spin and do not want to relax it, based on the 
multiplicity i am giving it in the beginning. 
So do the keywords *FIXED_MAGNETIC_MOMENT and  **RELAX_MULTIPLICITY  *be 
the reason behind the error? 

I am using RELAX_MULTIPLICITY -1 here. Could it be the problem?

On Tuesday, April 22, 2025 at 12:41:12 PM UTC+2 Krack Matthias wrote:

> Hi
>
>  
>
> I cannot reproduce the error with the provided input. I get the error that 
> the distance between the atoms 26 and 19 is zero. 
>
>  
>
> Best
>
>  
>
> M.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Anirudh Natarajan <anirudhna... at gmail.com>
> *Date: *Sunday, 20 April 2025 at 13:34
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:21394] CPASSERT qs initialization
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                   
> qs_environment.F:1556 *
>
>  *******************************************************************************
>
> Can someone help me point out at the exact nature of this error? This 
> happens to be a very repetitive error for me inspite of changing orbitals, 
> smearing, kpoints and so on. 
>
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