[CP2K-user] [CP2K:18132] GEOMETRY wrong or EMAX_SPLINE too small!

[Anton Lytvynenko]

Hi,

it's hard to say exactly without seeing the details, but I typically got 
this error when due to the lattice vectors translations some atom 
replicates into the same position as the another existing atom 
(unfortunately CP2K does not purify the "expanded" list of atoms from 
such duplicates).

Yours,
Anton

30.11.22 19:28, elephant gogogo! пише:
> I use the cp2k to do the structure optimization. When I use 2*2*@ 
> supercell, everything is fine, but if I use 4*4*4 supercell. It shows 
> "GEOMETRY wrong or EMAX_SPLINE too small!". I'm so confused. Someone 
> could help me? Thank you very much!
> 
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