[CP2K:5861] GEOMETRY wrong or EMAX_SPLINE too small

Chris Lee ca.l... at gmail.com
Thu Nov 13 17:49:58 CET 2014


Hi Ralph,

Thanks for this. Unfortunately the &SPLINE section didn't work.

I suspect that there may be something wrong with the TIP4P definition (I 
found an error with the Hw-M bond distance but correcting that didn't 
help). My TIP4P defintion is based on one of the examples provided with 
CP2K, and I've got a cubic box of TIP4P water to run without any errors, 
although the coordinate input is xyz rather than pdb. I''ll look over the 
example again to see if I've made any more mistakes.

I've also tried a single water molecule with the slab, but in my case the 
water molecule rapidly approached the surface before the simulation errored 
out with GEMOETRY wrong or EMAX_SPLINE to small!


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