Julia code for the computation of Wannier functions.
- E. Cancès, A. Levitt, G. Panati, G. Stoltz, "Robust determination of maximally-localized Wannier functions" arxiv and D. Gontier, A. Levitt, S. Siraj-Dine, "Numerical construction of Wannier functions through homotopy" (to be preprinted)
(get Wannier functions for isolated bands without specifying an initial gauge)
- A. Damle, A. Levitt, L. Lin, "Variational formulation for Wannier functions with entangled band structure", https://arxiv.org/abs/1801.08572
(alternative minimization algorithm to Wannier90 for both isolated and non-isolated bands)
This assumes you are familiar with the Wannier90 workflow.
For the method in [1], write the .amn/win and use run_wannierize.jl. See tests/silicon/ for the Wannierization of the first four bands of Silicon (where using a random initial guess fails to compute good Wannier functions but the method in [1] does).
For the method in [2], write the .amn/mmn/eig/win files and use run_optim.jl (see parameters in that file). See tests/free for the computation of Wannier functions for the free electron gas in [2].
Requirements: Julia 1.0 with the libraries Optim/PyPlot/PyCall/SpecialFunctions/StaticArrays, and wannier90/Quantum Espresso/Python for the tests.
This is research code, not necessarily user-friendly or extremely robust. If you have questions or encounter problems, get in touch!