[CP2K-user] [CP2K:19250] Setting up QM/MM molecular calculation DFT/TIP3p
'Vittorio Bariosco' via cp2k
cp2k at googlegroups.com
Wed Sep 13 08:42:45 UTC 2023
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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