Separable form

Norm-conserving pseudopotentials generated by BHS and TM scheme are written in a semi-local form which is based on a projection by the spherical harmonic function. In the application of pseudopotentials to molecules and bulks, the semi-local form is rewritten by a fully separable form proposed by Kleinman and Bylander (KB) [5] or Blöchl [6] to reduce the computational effort. Then, the following keywords are important for transferability of the separable form.

• Blochl.projector.num The number of Blöchl projectors for each L-component in separable pseudopotentials. If you specify 1 for Blochl.projector.num, this means the Kleinman and Bylander (KB) separable pseudopotentials.
• local.type 'Simple' and 'Polynomial' are available.
• local.part.vps Number of local potential in case of local.type=Simple
• local.cutoff The cutoff radius of local part in case of local.type=Polynomial
• local.origin.ratio Depth of local part at the origin in case of local.type=Polynomial

You can find details for these keyword in the section, Input file.