Introduction¶

Getting Help¶

The latest release of wannier90 and documentation can always be found at https://www.wannier.org.

The development version may be cloned/downloaded from the official repository of the wannier90 code on GitHub (see https://github.com/wannier-developers/wannier90).

There is a wannier90 mailing list for discussing issues in the development, theory, coding and algorithms pertinent to MLWF. You can register for this mailing list by following the links at https://www.wannier.org/forum.html. Alternatively, for technical issues about the wannier90 code, check the official repository of wannier90 on GitHub where you may raise issues or ask questions about about its functionalities.

Finally, many frequently asked questions are answered in Appendix 2. An expanded FAQ session may be found on the Wiki page of the GitHub repository at https://github.com/wannier-developers/wannier90/wiki/FAQ.

Citations¶

We ask that you acknowledge the use of wannier90 in any publications arising from the use of this code through the following reference

[ref] G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J.M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J.I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S.S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A.A. Mostofi, J.R. Yates, Wannier90 as a community code: new features and applications, J. Phys. Cond. Matt. 32, 165902 (2020) https://doi.org/10.1088/1361-648X/ab51ff

If you are using versions 2.x of the code, cite instead:

[ref] A. A. Mostofi, J. R. Yates, G. Pizzi, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari, An updated version of wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions, Comput. Phys. Commun. 185, 2309 (2014) http://dx.doi.org/10.1016/j.cpc.2014.05.003

It would also be appropriate to cite the original articles:

Maximally localized generalized Wannier functions for composite energy bands, N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)

and

Maximally localized Wannier functions for entangled energy bands, I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001)

Credits¶

The Wannier90 Developer Group includes Giovanni Pizzi (EPFL, CH), Valerio Vitale (Cambridge, GB), David Vanderbilt (Rutgers University, US), Nicola Marzari (EPFL, CH), Ivo Souza (Universidad del Pais Vasco, ES), Arash A. Mostofi (Imperial College London, GB), and Jonathan R. Yates (University of Oxford, GB).

The present release of wannier90 was written by the Wannier90 Developer Group together with Ryotaro Arita (Riken and U. Tokyo, JP), Stefan Blügel (FZ Jülich, DE), Frank Freimuth (FZ Jülich, DE), Guillame Géranton (FZ Jülich, DE), Marco Gibertini (EPFL and University of Geneva, CH), Dominik Gresch (ETHZ, CH), Charles Johnson (Imperial College London, GB), Takashi Koretsune (Tohoku University and JST PRESTO, JP), Julen Ibañez-Azpiroz (Universidad del Pais Vasco, ES), Hyungjun Lee (EPFL, CH), Jae-Mo Lihm (Seoul National University, KR), Daniel Marchand (EPFL, CH), Antimo Marrazzo (EPFL, CH), Yuriy Mokrousov (FZ Jülich, DE), Jamal I. Mustafa (UC Berkeley, USA), Yoshiro Nohara (Tokyo, JP), Yusuke Nomura (U. Tokyo, JP), Lorenzo Paulatto (Sorbonne Paris, FR), Samuel Poncé (Oxford University, GB), Thomas Ponweiser (RISC Software GmbH, AT), Florian Thöle (ETHZ, CH), Stepan Tsirkin (Universidad del Pais Vasco, ES), Małgorzata Wierzbowska (Polish Academy of Science, PL).

Contributors to the code include: Daniel Aberg (w90pov code), Lampros Andrinopoulos (w90vdw code), Pablo Aguado Puente (gyrotropic routines), Raffaello Bianco (k-slice plotting), Marco Buongiorno Nardelli (dosqc v1.0 subroutines upon which transport.f90 is based), Stefano De Gironcoli (pw2wannier90.x interface to Quantum ESPRESSO), Pablo Garcia Fernandez (matrix elements of the position operator), Nicholas D. M. Hine (w90vdw code), Young-Su Lee (specialised Gamma point routines and transport), Antoine Levitt (preconditioning), Graham Lopez (extension of pw2wannier90 to add terms needed for orbital magnetisation), Radu Miron (constrained centres), Nicolas Poilvert (transport routines), Michel Posternak (original plotting routines), Rei Sakuma (Symmetry-adapted Wannier functions), Gabriele Sclauzero (disentanglement in spheres in k-space), Matthew Shelley (transport routines), Christian Stieger (routine to print the U matrices), David Strubbe (various bugfixes/improvements), Timo Thonhauser (extension of pw2wannier90 to add terms needed for orbital magnetisation), Junfeng Qiao (spin Hall conductivity, projectability-disentangled Wannier functions).

We also acknowledge individuals not already mentioned above who participated in the first Wannier90 community meeting (San Sebastian, 2016) for useful discussions: Daniel Fritsch, Victor Garcia Suarez, Jan-Philipp Hanke, Ji Hoon Ryoo, Jürg Hutter, Javier Junquera, Liang Liang, Michael Obermeyer, Gianluca Prandini, Paolo Umari.

wannier90 Version 2.x was written by: Arash A. Mostofi, Giovanni Pizzi, Ivo Souza, Jonathan R. Yates. wannier90 Version 1.0 was written by: Arash A. Mostofi, Jonathan R. Yates, Young-Su Lee. wannier90 is based on the Wannier Fortran 77 code written for isolated bands by Nicola Marzari and David Vanderbilt and for entangled bands by Ivo Souza, Nicola Marzari, and David Vanderbilt.

Licence¶

All the material in this distribution is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.