cutoff

This keyword enables one to specify the radial (\(r_\mathrm{c}^\mathrm{R}\)) and angular (\(r_\mathrm{c}^\mathrm{A}\)) cutoffs of the NEP model. The syntax is:

cutoff <radial_cutoff> <angular_cutoff>

where <radial_cutoff> and <angular_cutoff> correspond to \(r_\mathrm{c}^\mathrm{R}\) and \(r_\mathrm{c}^\mathrm{A}\), respectively. The cutoffs must satisfy the conditions 2.5 Å \(\leq r_\mathrm{c}^\mathrm{A} \leq r_\mathrm{c}^\mathrm{R} \leq\) 10 Å.

The defaults are \(r_\mathrm{c}^\mathrm{R}\) = 8 Å and \(r_\mathrm{c}^\mathrm{A}\) = 4 Å. It can be computationally beneficial to use (possibly much) smaller \(r_\mathrm{c}^\mathrm{R}\) but the default values should be reasonable in most cases.