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Separable form

Norm-conserving pseudopotentials generated by the BHS and TM schemes 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) [7], or Blöchl [8], to reduce the computational effort. Then, the following keywords are important for transferability of the separable form. Although the MBK scheme also constructs a separable form in a different way, the proper selection of above the keywords is important as well. You can find details for these keyword in the section, Input file.


next up previous contents
Next: How the MBK scheme Up: Generation of pseudopotential Previous: Pseudopotentials for unbound states   Contents
2011-09-28