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Pseudopotentials for unbound states

It is possible to generate pseudopotentials for unbound states with for any higher L-component by Hamann's scheme [9]. For example, although no electron is occupied for the 3d state in the input file 'C.inp', the cutoff radius for the 3d state can be spefified as follows:

  number.vps              3

  <pseudo.NandL
   0  2  0  1.50 0.0 
   1  2  1  1.62 0.0
   2  3  2  1.00 0.0 
  pseudo.NandL>
The pseudopotential generation of the 3d state will be generated with the cutoff radius, and then the reference energy is 0.0 (a.u.). A principal number and an angular momentum quantum number for the unbound state should be given as the state above occupied states but with the smallest principal number.



2011-09-28