Core pot cutoff

core_pot_cutoff defines an outer cutoff, in Angstrom, for the tabulated core potential. This is useful when the tabulated core potential has a long tail (20 or 25 Angstrom) and the user wants to reduce this value to avoid computing large neighbor lists, which may slow down the calculations. core_pot_cutoff multiplies the tabulated potential(s) by a cosine cutoff function that goes to zero at core_pot_cutoff, switching from 1 to 0 over a distance defined by core_pot_buffer.

Summary

Summary for core_pot_cutoff keyword

Required/optional	Type	Accepted values	Default	See also
Optional	Real	Any positive real	None (the default core potential cutoff is used if core_pot_cutoff is not defined)	core potential, core_pot_buffer

Example

core_pot_cutoff = 10.
core_pot_buffer = 1.