[CP2K-user] [CP2K:19860] General question on the SPLINE parameters in MD simulations

[Jürg Hutter]

Hi
without more details it is impossible to answer your question.
For example
SPLINE_INFO| Number of points:  234679
is a very large number, pointing to an input problem.

Which of the descriptions in
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/SPLINE.html
are not clear?

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Siyu Bu <sb2532 at cornell.edu>
Sent: Tuesday, January 30, 2024 6:21 PM
To: cp2k
Subject: [CP2K:19854] General question on the SPLINE parameters in MD simulations

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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