[CP2K-user] [CP2K:16310] GEOMETRY wrong or EMAX_SPLINE too small

[ışılay öztürk]

Thank you so much for this information. Now, it's more clear for me thank u.

22 Kasım 2021 Pazartesi tarihinde saat 22:38:59 UTC+2 itibarıyla tkuehne 
şunları yazdı:

> 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 <isilay... 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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> .
> <oxa-try.inp>
>
>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

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