[CP2K-user] [CP2K:20022] Matsui-Akaogi Force Field for bulk TiO2

[Léon Luntadila Lufungula]

Dear all,

I want to test a force field for TiO2 so that I can use it for 
pre-equilibrating my system for AIMD calculations. However, I have no 
experience in using force fields and I'm having trouble implementing the FF 
calculations. I took the FF parameters from a paper from Naicker et al 
<https://pubs.acs.org/doi/10.1021/jp050963q> and tried to calculate the 
energy of the anatase crystal structure, before going on to a cell 
optimization of the structure to compare to DFT. 

However, when I try to run the calculation I get an error indicating 
"GEOMETRY wrong or EMAX_SPLINE too small!", however, the geometry is 
definitely correct. So I tried increasing EMAX_SPLINE to 1E2 and then got 
"SPLINE_INFO| Number of points:  2346797 obtained accuracy 0.953210E-07. MM 
SPLINE: no convergence on required accuracy (adjust EPS_SPLINE and rerun)". 
I then tried to increase EPS_SPLINE to 1E-6 and the energy calculation ran 
without a problem. I tried to run a CELL_OPT with these settings but the 
optimization seems to be going nowhere... (see attached input and output 
files) Can anyone tell me what I'm doing wrong? Is it perhaps the 
definition of the forcefield?

Kind regards,
Léon

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