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

Matt Watkins mattwatkinsuk at gmail.com
Fri Dec 2 10:34:55 UTC 2022

it is hard to help without more information but a few ideas:
You probably want to set MULTIPLE_UNIT_CELL in both the CELL (to replicate 
the box) and the TOPOLOGY (to replicate the atoms) sections.
Also be careful restarting from a restart file if you have set 
MULTIPLE_UNIT_CELL and check it is doing what you expect.
Also set PRINT_LEVEL to medium and see if the cell / coordinate parameters 
are what you expect.

On Wednesday, 30 November 2022 at 18:28:03 UTC qumingzi... at gmail.com wrote:

> 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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