Cutoff radius

Cutoff radii of pseudopotentials are specified by the following keyword:

  <pseudo.NandL
   0  2  0  1.50
   1  2  1  1.62
  pseudo.NandL>

The first number specifies a line number beginning from zero line, which is used in the specification of the keyword, local.part.vps. In the second or third columns, a principal number and an angular momentum quantum number are given. The fourth column provides a cutoff radius (a.u.) for the generation of pseudopotentials. Although an optimum cutoff radius is determined so that the generated pseudopotentials has a smooth shape without distinct kinks and a lot of nodes, however, the selection includes somewhat a empirical factor. It is also possible to take into account semicore states in the generation of pseudopotentials. For example, if you want to include 3s and 3p states as semicore states in a sodium atom, the specification is as follows:

  <pseudo.NandL
    0  3  0  1.8
    1  3  1  2.3
    2  4  0  1.8
    3  4  1  2.3
   pseudo.NandL>

In this case, a pseudopotential is generated for the lowest state in each angular momentum quantum number.