Wannier90

The Maximally-Localised Generalised Wannier Functions Code

The homepage of the Wannier90 code is http://www.wannier.org

The code is hosted on GitHub.

How to contribute

Discussions about development, roadmap, and further information of interest to developers and contributors can be found on the GitHub wiki. In particular, if you want to contribute, you should first read the guide to contributors section.

How to cite

Please cite the following paper in any publications arising from the use of this code:

A.A. Mostofi, J.R. Yates, G. Pizzi, Y.S. Lee, I. Souza, D Vanderbilt, N Marzari, An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, Comput. Phys. Commun. 185, 2309 (2014)

For the method please cite:

N. Marzari and D. Vanderbilt, Maximally Localized Generalised Wannier Functions for Composite Energy Bands, Phys. Rev. B 56 12847 (1997)

I. Souza, N. Marzari and D. Vanderbilt, Maximally Localized Wannier Functions for Entangled Energy Bands, Phys. Rev. B 65 035109 (2001)

Nicola Marzari, Arash A. Mostofi, Jonathan R. Yates, Ivo Souza, David Vanderbilt, Maximally localized Wannier functions: Theory and applications, Rev. Mod. Phys. 84, 1419 (2012)

Licence

The Wannier90 code is licensed under GPLv2. You can read the licence text in the LICENSE file in the root directory of the Wannier90 distribution.

Authors and contributors

Wannier90 Versions 2.x have been written by:

• Arash A. Mostofi (Imperial College London, UK)
• Giovanni Pizzi (EPFL, Switzerland)
• Ivo Souza (Universidad del Pais Vasco, Spain)
• Jonathan R. Yates (University of Oxford, UK)

Contributors to the code include:

• Young-Su Lee (KIST, S. Korea): specialised Gamma point routines & transport
• Matthew Shelley (Imperial College London, UK): transport
• Nicolas Poilvert (Penn State University, USA): transport
• Raffaello Bianco (Univ. Pierre et Marie Curie Paris 6 and CNRS): k-slice plotting
• Gabriele Sclauzero (ETH, Zurich, Switzerland): disentanglement in spheres in k-space
• David Strubbe (MIT, USA): various bugfixes/improvements
• Rei Sakuma (Lund University, Sweden): Symmetry-adapted Wannier functions
• Yusuke Nomura (U. Tokyo, JP): Symmetry-adapted Wannier functions, non-collinear spin with ultrasoft in pw2wannier90
• Takashi Koretsune (Riken, JP): Symmetry-adapted Wannier functions, non-collinear spin with ultrasoft in pw2wannier90
• Yoshiro Nohara (Atomic-scale material simulations, Co., Ltd.): Symmetry-adapted Wannier functions
• Ryotaro Arita (Riken, JP): Symmetry-adapted Wannier functions
• Lorenzo Paulatto (UPMC Paris, FR): Improvements to the interpolation routines, non-collinear spin with ultrasoft in pw2wannier90
• Florian Thole (ETHZ, CH): non-collinear spin with ultrasoft in pw2wannier90
• Pablo Garcia Fernandez (Unican, ES): Matrix elements of the position operator
• Dominik Gresch (ETHZ, CH): FORD infrastructure for code documentation
• Samuel Ponce (Oxford University, UK): Test suite for Wannier90
• Marco Gibertini (EPFL, CH): Improvements to the interpolation routines
• Christian Stieger (ETHZ, CH): Routine to print the U matrices
• Stepan Tsirkin (Universidad del Pais Vasco, Spain): bug fixes in the berry module

Moreover:

• w90vdw was written by: Lampros Andrinopoulos, Nicholas D. M. Hine and Arash A. Mostofi
• w90pov (povray plotting) was written by: Daniel Aberg (LLNL, USA)

We gratefully acknowledge Marco Buongiorno Nardelli for the dosqc v1.0 subroutines for the calculation of the density of states and the quantum transport, upon which transport.f90 is based.

Wannier90 Version 1.0 was written by:

• Arash A. Mostofi (Imperial College London, UK)
• Jonathan R. Yates (University of Oxford, UK)
• Young-Su Lee (KIST, S. Korea)

Wannier90 is based on Fortran 77 codes written by:

• Nicola Marzari (EPFL, Switzerland)
• Ivo Souza (Universidad del Pais Vasco, Spain)
• David Vanderbilt (Rutgers University, USA)