Overlapping atoms in periodic conditions: GEOMETRY and EMAX_SPLINE error!

[Michela Benazzi]

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!

[Krack Matthias]

Hi

 

The coordinates of the Al atoms 25 and 51 in the &COORD section are identical as indicated by the warning.

 

Best

 

Matthias

 

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[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 :)