[CP2K-user] [CP2K:16286] GEOMETRY wrong or EMAX_SPLINE too small

[Thomas Kühne]

This is to say that the maximum value of the potential is outside the standard range. 
Typically this is in indication that any two atoms are too close to each other, so 
please double-check your initial structure. If there are good reasons you may also 
consider to manually increase EMAX_SPLINE, but be aware that the default 0.5 
Hartree corresponds to more than 1300 kJ/mol!

Best, 
Thomas Kühne 

> Am 22.11.2021 um 20:23 schrieb ışılay öztürk <isilayozturk at gmail.com>:
> 
> Do you have any idea about that " GEOMETRY wrong or EMAX_SPLINE too small!  ??
> 
> How can I fix this problem?
> 
> 
> 
> -- 
> Işılay
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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