In this tutorial, we will learn how to construct Wannier functions from SIESTA using the SIESTA-Wannier90 interface. The knowledge of Maximally localized Wannier function (MLWF) is assumed. The readers can refer to the review paper on MLWF [MLWF] , and the resources on the Wannier90 website .
We will first learn how to prepare the input files for SIESTA and Wannier90 with the example of Wannierization of valence and conduction bands of \(SrTiO_3\). Then we’ll move to a slightly more complex example, where the disentanglement is needed. Finally, we will try one application of the Wannier function: plotting of the Fermi surface.
Compilation of Siesta-Wannier is not covered in the installation section.
This is the traditional way of doing things. There is a new method, not yet released officially, in which the wannier90 code is used directly by Siesta in library mode.