9.4. How to set sel ?
sel is short for “selected number of atoms in
sel_a[i] is a list of integers. The length of the list should be the same as the number of atom types in the system.
sel_a[i] gives the number of selected number of type
i neighbors within
rcut. To ensure that the results are strictly accurate,
sel_a[i] should be larger than the largest number of type
i neighbors in the
However, the computation overhead increases with
sel_a[i] should be as small as possible.
The setting of
sel_a[i] should balance the above two considerations.