use_typewise_cutoff_zbl

This keyword enables one to use typewise cutoff radii for the ZBL part of the NEP model. The syntax is:

use_typewise_cutoff_zbl [<factor>]

with one optional (dimensionless) parameter <factor> that defaults to 0.7.

If this keyword is present, the outer ZBL cutoff between two elements is the minimum between the global outer ZBL cutoff \(r_\mathrm{outer}^\mathrm{ZBL}\) and <factor> times of the sum of the covalent radii of the two elements, and the inner ZBL cutoff is always set to 0.

By default, this keyword is not in effect.

A good usage is to first set up a global ZBL cutoff of 2.5 Å and then enable this feature:

zbl 2.5
use_typewise_cutoff_zbl 0.7