Features

Wannier90 is an open-source code (released under GPLv2) for generating maximally-localized Wannier functions and using them to compute advanced electronic properties of materials with high efficiency and accuracy. Download the latest release.

The development of Wannier90 is managed on the Wannier developers GitHub site where you will find details of on-going developments. Continuous integration of the code is provided by Travis CI. In addition, a test farm hosted at Cineca runs regular tests on the develop branch of the code with a wide range of compilers. If you are interested in contributing to Wannier90, please see here for more information.

Many electronic structure codes have an interface to Wannier90, including Quantum ESPRESSO, Abinit, VASP, Siesta, Wien2k, Fleur, OpenMX and GPAW; and there are several post-processing codes that are able to use the output of Wannier90 for further analysis and calculation. Some of the main features of Wannier90 are listed below.

Calculation of Maximally-Localised Wannier Functions

  • Wannier localisation scheme of Marzari and Vanderbilt [REF]
  • Disentanglement scheme of Souza, Marzari and Vanderbilt [REF] for entangled bands (e.g. metals, conduction states)
  • Optimised algorithm for Gamma-point calculations [REF]
  • Symmetry-adapted Wannier functions [REF]
  • Wannier functions without the need to define initial projections (via the SCDM method) [REF1, REF2]
  • Projection-only Wannier functions (without disentanglement and/or Wannierisation)
  • Hamiltonian and position operators represented in the real-space Wannier function basis (eg, for use in tight-binding calculations)
  • Spinor Wannier functions
  • Export of Wannier functions for plotting as xsf (XCrySDen), cube format, and ray-tracing using POV-Ray
  • Calculation of van der Waals energies [REF1], [REF2]
  • Disentanglement within selected regions of k-space

Wannier90 exploits the real-space localisation of WFs to obtain many spectral and Fermi-surface properties at high-resolution in the Brillouin zone (so-called Wannier interpolation). Many of these properties can take advantage of multicore processors and compute clusters using MPI.

Density of States

  • Band structures
  • Density of states (using fixed or adaptive smearing [REF])
  • Wannier projected DOS and bandstructure
  • Total spin moment
  • Fermi surfaces (via bxsf file)
  • GW bands interpolation (via an interface to the Yambo code)

Berry phase properties including:

  • Berry curvature [REF]
  • Anomalous Hall conductivity [REF]
  • Orbital magnetisation [REF]
  • Shift currents [REF]
  • Gyrotropic effects [REF]

Transport

  • Ballistic (Landauer-Buttiker) transport [REF1], [REF2], [REF3]
  • Boltzmann transport (BoltzWann) [REF]
    • Boltzmann transport equation in the relaxation time approximation
    • Electrical conductivity
    • Seebeck coefficients
    • Electronic contribution to the thermal conductivity