[CP2K-user] [CP2K:19250] Setting up QM/MM molecular calculation DFT/TIP3p

['Vittorio Bariosco' via cp2k]

Dear CP2K users,

I've deeply analyzed all the questions done on this topic reported in this 
website and other tutorials. However, I was not able to fix the following 
the problem.

When i try to run a single point combining the two methods I alwasya end up 
in this error message:

" GEOMETRY wrong or EMAX_SPLINE too small!     "

I tried to modify the threeshold and I've checked the structure which seems 
normal ice water(ice_water.xyz)

So, in order to understand better I did a step back checking only the tip3p 
part. I followed  the input reported on the github 
(https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-4/H2O-1.inp) 
and it runs smoothly. However, when I substitute my system it gives me 
againg the same error:

GEOMETRY wrong or EMAX_SPLINE too small!

Could you give me some hints or suggestions to resolve this problem?

I'm attaching all the files.

QMMM input --> qm_mm.inp

 TIP3p input --> opt_tip3p.inp
 
simplified water ice structure --> tip4p_grain.xyz

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