[CP2K-user] [CP2K:19854] General question on the SPLINE parameters in MD simulations

[Siyu Bu]

Hi, I couldn't understand the keyword descriptions of the spline parameters 
(emax_accuracy, emax_spline, eps_spline, and R0_NB). Could someone explain 
to me how to choose these parameters or point me to some references of how 
the spline works?

For example, I'm using Gen_pot to set customized potentials between atoms, 
and I sometimes get: SPLINE_INFO| Number of points:  2346797 obtained 
accuracy  

 0.198437E-01. MM SPLINE: no convergence on required accuracy 

 (adjust EPS_SPLINE and rerun)    


How much could I tune up eps_spline without affecting the potential 
calculation? Or if it depends on the situation what does it depend on?


Thank you




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