[CP2K-user] [CP2K:20203] Overlapping atoms in periodic conditions: GEOMETRY and EMAX_SPLINE error!

[Michela Benazzi]

Matthias, thank you so much for your help! The spacing in the error message 
threw me off, and I was not sure how to read it. Thanks, I now fixed it and 
it is running okay :)

On Wednesday, May 8, 2024 at 5:07:35 PM UTC-4 Krack Matthias wrote:

> Hi
>
>  
>
> The coordinates of the Al atoms 25 and 51 in the &COORD section are 
> identical as indicated by the warning.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Michela Benazzi <bnzmi... at gmail.com>
> *Date: *Wednesday, 8 May 2024 at 22:47
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20197] Overlapping atoms in periodic conditions: 
> GEOMETRY and EMAX_SPLINE error!
>
> Hello!
>
>  
>
> I am trying to perform a geometry optimization with 64 Al atoms for the 
> purpose of obtaining an xyz file for MD. I attached the input and output 
> files - I do not have any EMAX_SPLINE value specified, but this error line 
> is striking to me:
>
>  
>
> WARNING| Particles: 51 25 at distance [au]: 0.00000000 less than: 
> 0.01889726; increase EMAX_SPLINE 
>
>  
>
> I am not sure how that would be the case: I made sure that all of the 
> atoms would be at a distance from each other above the atomic radius of Al. 
> I made my cell periodic, so I am wondering if that might be a mistake?
>
>  
>
> Thank you kindly for your help!
>
>  
>
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