GEOMETRY wrong or EMAX_SPLINE too small

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Nov 22, 2021, 2:23:18 PM11/22/21
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Do you have any idea about that " GEOMETRY wrong or EMAX_SPLINE too small!  ??

How can I fix this problem?



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Thomas Kühne

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Nov 22, 2021, 3:38:59 PM11/22/21
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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 

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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

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Nov 25, 2021, 1:04:58 PM11/25/21
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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:
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