vvitale / wannier

Julia code for the computation of Wannier functions

Julia code for the computation of Wannier functions.

Functionalities implemented

• [1] E. Cancès, A. Levitt, G. Panati, G. Stoltz, "Robust determination of maximally-localized Wannier functions", https://arxiv.org/abs/1605.07201

(get Wannier functions for isolated bands without specifying an initial gauge)

• [2] 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)

Usage

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/run_all.sh 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 (tested on v0.6), the Optim library for the method in [2], PyPlot for the plots, and wannier90/Quantum Espresso/Python for the tests.

Contact

This is research code, not necessarily user-friendly or extremely robust. If you have questions or encounter problems, get in touch!