13.4. How to set sel?#
sel
is short for “selected number of atoms in rcut
”.
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 the 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 rcut
.
However, the computation overhead increases with sel_a[i]
, therefore, sel_a[i]
should be as small as possible.
The setting of sel_a[i]
should balance the above two considerations.