[CP2K:5861] GEOMETRY wrong or EMAX_SPLINE too small
ca.l... at gmail.com
Thu Nov 13 16:49:58 UTC 2014
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!
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user