wannier90: A tool for obtaining maximally-localised Wannier functions

Abstract We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefo... Title of program: wannier90 Catalogue Id: AEAK_v1_0 Nature of problem Obtaining maximally-localised Wannier functions from a set of Bloch energy bands that may or may not be entangled. Versions of this program held in the CPC repository in Mendeley Data AEAK_v1_0; wannier90; 10.1016/j.cpc.2007.11.016 AEAK_v2_0; wannier90; 10.1016/j.cpc.2014.05.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)