[CP2K-user] How do splines modify my LJ potential
add... at googlemail.com
Fri Jul 12 20:42:00 CET 2019
If I get following information in my output:
SPLINE_INFO| Spline range [bohr]: 9.000000E-01
SPLINE_INFO| Spline range used to achieve accuracy [bohr]: 1.162370E+00
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
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user