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We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane-wave method (FLAPW), suitable for bulk, film, and one-dimensional geometries. The details of the implementation, as well as results for the metallic SrVO₃, ferroelectric BaTiO₃ grown on SrTiO₃, covalently bonded graphene and a one-dimensional Pt chain are given. We discuss the effect of spin-orbit coupling on the Wannier Functions for the cases of SrVO₃ and platinum. The dependency of the WFs on the choice of the localized trial orbitals as well as the difference between the maximally localized and ``first-guess'' WFs is discussed. Our results on SrVO₃ and BaTiO₃, e. g. , the ferroelectric polarization of BaTiO₃, are compared to results published elsewhere and found to be in excellent agreement.
Freimuth et al. (Thu,) studied this question.