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We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kineticenergy density terms, in order to use meta-GGA exchange potentials, such as theBecke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotentialimplementation of Density Functional Theory. Having implemented kinetic energyaugmentation and non-linear core correction terms in the CASTEP densityfunctional package, we evaluate the validity of our approach by comparing thecalculated electronic structure of isolated atoms and semiconductor crystals toall-electron benchmark calculations. Based on our results, we providerecommendations for the practical use of the Tran-Blaha exchange inplanewave-pseudopotential codes.

Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential