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Frequently Asked Questions

General Questions

What is wannier90?

wannier90 is a computer package, written in Fortran90, for obtaining maximally-localised Wannier functions, using them to calculate bandstructures, Fermi surfaces, dielectric properties, sparse Hamiltonians and many things besides.

Where can I get wannier90?

The most recent release of wannier90 is always available on our website http://www.wannier.org.

Where can I get the most recent information about wannier90?

The latest news about wannier90 can be followed on our website http://www.wannier.org.

Is wannier90 free?

Yes! wannier90 is available for use free-of-charge under the GNU General Public Licence. See the file LICENSE that comes with the wannier90 distribution or the GNU hopepage at http://www.gnu.org.

Getting Help

Is there a Tutorial available for wannier90?

Yes! The examples directory of the wannier90 distribution contains input files for a number of tutorial calculations. The doc directory contains the accompanying tutorial handout.

Where do I get support for wannier90?

There are a number of options:

  1. The wannier90 User Guide, available in the doc directory of the distribution, and from the webpage (http://www.wannier.org/user_guide.html)

  2. The wannier90 webpage for the most recent announcements (http://www.wannier.org)

  3. The wannier90 mailing list (see http://www.wannier.org/forum.html)

Is there a mailing list for wannier90?

Yes! You need to register: go to http://www.wannier.org/forum.html and follow the instructions.

Providing Help: Finding and Reporting Bugs

I think I found a bug. How do I report it?

  • Check and double-check. Make sure it's a bug.

  • Check that it is a bug in wannier90 and not a bug in the software interfaced to wannier90.

  • Check that you're using the latest version of wannier90.

  • Send us an email. Make sure to describe the problem and to attach all input and output files relating to the problem that you have found.

I have got an idea! How do I report a wish?

We're always happy to listen to suggestions. Email your idea to the wannier90 developers.

I want to help! How can I contribute to wannier90?

Great! There's always plenty of functionality to add. Email us to let us know about the functionality you'd like to contribute.

I like wannier90! Should I donate anything to its authors?

Our Swiss bank account number is... just kidding! There is no need to donate anything, please just cite our paper in any publications that arise from your use of wannier90:

[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://doi.org/10.1016/j.cpc.2014.05.003

Installation

How do I install wannier90?

Follow the instructions in the file README.install in the main directory of the wannier90 distribution.

Are there wannier90 binaries available?

Not at present.

Is there anything else I need?

Yes. wannier90 works on top of an electronic structure calculation.

At the time of writing there are public, fully functioning, interfaces between wannier90 and [pwscf]{.smallcaps}, abinit (http://www.abinit.org), siesta (http://www.icmab.es/siesta/), VASP (https://www.vasp.at), Wien2k (http://www.wien2k.at), fleur (http://www.fleur.de), OpenMX (http://www.openmx-square.org/), GPAW (https://wiki.fysik.dtu.dk/gpaw/).

To use wannier90 in combination with [pwscf]{.smallcaps} code (a plane-wave, pseudopotential, density-functional theory code, which is part of the quantum-espresso package) you will need to download [pwscf]{.smallcaps} from the webpage http://www.quantum-espresso.org. Then compile [pwscf]{.smallcaps} and the wannier90 interface program pw2wannier90. For instructions, please refer to the documentation that comes with the quantum-espresso distribution.

For examples of how to use [pwscf]{.smallcaps} and wannier90 in conjunction with each other, see the wannier90 Tutorial.