GEOMETRY wrong or EMAX_SPLINE too small!

[elephant gogogo!]

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!

[Matt Watkins]

Hi,

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.

Matt

[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:

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