GEOMETRY wrong or EMAX_SPLINE too small

[Chris Lee]

Dear CP2K users,

I'm trying to run classical simulations of portlandite and TIP4P water 
however I run into the following error:

 WARNING| Particles:    5341   1919 at distance [au]:     5.11334331 less 
than:      5.93645406; increase EMAX_SPLINE.


 ******************************************************************
 *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
 ******************************************************************

 *** GEOMETRY wrong or EMAX_SPLINE too small! ***

 *** Program stopped at line number 623 of MODULE fist_neighbor_lists ***

 ===== Routine Calling Stack =====

            6 build_neighbor_lists
            5 build_fist_neighbor_lists
            4 list_control
            3 fist_force_control
            2 qs_mol_dyn_low
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 0


>From what I can tell the problem seems to be with the water molecules as 
separate calculations on only the portlandite slab in the box work fine, 
but the calculations on only water fail with a similar error. The pdb file 
was created from the output from another molecular dynamics program 
(DLPOLY). Is the error to do with some of the water molecules crossing the 
periodic boundary and is there any way around this? Or will I have to 
solvate the slab making sure that none of the water molecules cross the 
boundary?

I've attached the input files that I've used and the output file produced.

Any help would be greatly appreciated, thank you.
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