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Manuscript Title: wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
Authors: Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
Program title: wannier90
Catalogue identifier: AEAK_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 178(2008)685
Programming language: Fortran 90, perl.
Computer: any architecture with a Fortran 90 compiler.
Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX.
Word size: 32 or 64
Keywords: Electronic structure, density-functional theory, Wannier function.
PACS: 71.15.-m, 75.15.Ap, 73.22.-f, 31.10.+z.
Classification: 7.3.

External routines:
  • BLAS (http://www/netlib.org/blas).
  • LAPACK (http://www.netlib.org/lapack)
Both available under open-source licenses.

Nature of problem:
Obtaining maximally-localised Wannier functions from a set of Bloch energy bands that may or may not be entangled.

Solution method:
In the case of entangled bands, the optimally-connected subspace of interest is determined by minimising a functional which measures the subspace dispersion across the Brillouin zone. The maximally-localised Wannier functions within this subspace are obtained by subsequent minimisation of a functional that represents the total spread of the Wannier functions in real space. For the case of isolated energy bands only the second step of the procedure is required.

Unusual features:
Simple and user-friendly input system. Wannier functions and interpolated band structure output in a variety of file formats for visualisation.

Running time:
Test cases take 1 minute

[1] N. Marzari and D. Vanderbilt, "Maximally localized generalized Wannier functions for composite energy bands" , Phys. Rev. B 56, 12847 (1997)
[2] I. Souza, N. Marzari and D. Vanderbilt, "Maximally localized Wannier functions for entangled energy bands" , Phys. Rev. B 65, 035109 (2001)