use_typewise_cutoff

This keyword enables one to use typewise cutoff radii for the radial and angular descriptors of the NEP model. The syntax is:

use_typewise_cutoff [<radial_factor> <angular_factor>]

with two optional (dimensionless) parameters, <radial_factor> and <angular_factor>, which default to 2.5 and 2, respectively.

If this keyword is present, the radial cutoff between two elements is the minimum between the global radial cutoff \(r_\mathrm{c}^\mathrm{R}\) and <radial_factor> times of the sum of the covalent radii of the two elements, and the angular cutoff between two elements is the minimum between the global angular cutoff \(r_\mathrm{c}^\mathrm{A}\) and <angular_factor> times of the sum of the covalent radii of the two elements.

By default, this keyword is not in effect.