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Preliminaries

Welcome to wannier90! The examples contained in these tutorials are designed to help you become familiar with the procedure of generating, analysing and using maximally-localised Wannier functions (MLWFs). As a first step, install wannier90 following the instructions in the README file of the wannier90 distribution. For an introduction to the theory underlying MLWFs, you are encouraged to refer to the brief overview given in the wannier90 User Guide, to the two seminal papers of Refs. 12, a recent review article 3 and to a paper 4 describing wannier90.

The following additional programs may be installed in order to visualise the output of wannier90 (they are optional, not all of them are necessary)

Parallel execution

postw90.x and wannier90.x can be run in parallel to speed up the calculations, using the MPI libraries.

To enable the parallel version to be built, you must specify some flags in the make.inc file of wannier90 and postw90; for further information, please refer to the README.install file in the top directory of the wannier90 distribution.

Then, to run e.g. with 8 processors, you typically need to run a command similar to postw90 as follows:

Terminal
mpirun -np 8 postw90.x seedname

(the mpirun command and its flags may differ depending on the MPI libraries installed on your system: refer to your MPI manual and/or to your system administrator for further information).

About these tutorials

The first part of this collection of tutorials comprises four examples taken from Refs. 12: gallium arsenide, lead, silicon and copper. All of the wannier90 input files have been provided.

The second part of this collection of tutorials covers the generation of wannier90 input files starting from a full electronic structure calculation. We have provided input files for the pwscf interface (http://www.quantum-espresso.org) to wannier90. Therefore, you will need to install and compile elements of the quantum-espresso package, namely pw.x and pw2wannier90.x, in order to run these tutorials. Please visit http://www.quantum-espresso.org to download the package, and for installation instructions. The tutorials work with pwscf v5.1.x and v6.0.x. The exception are the tutorials on symmetry adapted Wannier functions which require v6.0.x together with the very latest version of pw2wannier90.f90. This can be found in the directory pwscf/v6.0 in the wannier distribution. It should be moved to PP/src in the pwscf distribution and compiled using make pp. Later versions v6.x.x should have the most up-to-date version of pw2wannier90.f90 already included in the Quantum ESPRESSO distribution.

There are interfaces to a number of other electronic structure codes including abinit (http://www.abinit.org), fleur (http://www.flapw.de), OpenMX (http://www.openmx-square.org/), GPAW (https://wiki.fysik.dtu.dk/gpaw/), VASP (http://www.vasp.at), and Wien2k (http://www.wien2k.at)

Contact us

If you have any suggestions regarding ways in which these tutorials may be improved, then send us an email.

For other questions, email the wannier90 forum at wannier@quantum-espresso.org. Note that first you will need to register in order to post emails. Emails from non-registered users are deleted automatically. You can register by following the links at http://www.wannier.org/forum.html.

  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. ↩↩

  3. N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt. Rev. Mod. Phys., 84:1419, 2012. ↩

  4. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari. Wannier90: a tool for obtaining maximally-localised wannier functions. Comput. Phys. Commun., 178:685, 2008. ↩