[CP2K-user] How do splines modify my LJ potential

Dawid das add... at googlemail.com
Fri Jul 12 20:42:00 CET 2019


Dear All,

If I get following information in my output:

 SPLINE_INFO| Spline range [bohr]:                          9.000000E-01 
2.267671E+01
 SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 1.162370E+00 
2.267671E+01

does it mean that my LJ potential was modified for atomic distance from 0.9 
Bohr to 22.6767 Bohr? 
At 22.6767 is my chosen cut-off. If so, how can I know whether this 
modification isn't too harsh? I mean
I modify the potential virtually for every distance between atoms until the 
cut-off distance is reached, 
so shouldn't I worry about the minimum being too shallow now for instance?

On the other hand, the output also says
 SPLINE_INFO| Number of spline points:                      24
 SPLINE_INFO| Requested accuracy [Hartree]:                 1.000000E-07
 SPLINE_INFO| Achieved accuracy [Hartree]:                  9.773635E-08

or something similar depending on atoms pair. What does this accuracy 
actually mean?

Best wishes,
Dawid

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