Wannier90

Wannier90 is a tool for obtaining maximally-localised Wannier functions.

Policy

Wannier90 is available to users at HPC2N under the GNU General Public License v2.0.

Citations

Please cite

  • Wannier90 as a community code: new features and applications, G. Pizzi et al., J. Phys. Cond. Matt. 32, 165902 (2020) [ONLINE JOURNAL, OPEN ACCESS] [bibTeX] in all publications resulting from your use of Wannier90.

  • If you are using v2.x, please cite instead: An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions, AA Mostofi, JR Yates, G Pizzi, YS Lee, I Souza, D Vanderbilt, N Marzari, Comput. Phys. Commun. 185, 2309 (2014) [ONLINE JOURNAL] [bibTeX]

  • If you are using v1.x, please cite instead: wannier90: A tool for obtaining maximally-localised Wannier functions, AA Mostofi, JR Yates, YS Lee, I Souza, D Vanderbilt, N Marzari, Comput. Phys. Commun. 178, 685 (2008) [ONLINE JOURNAL] [OPEN ACCESS] [bibTeX]

Overview

Many electronic structure codes have an interface to Wannier90, and there are several post-processing codes that use the output of Wannier90 for further analysis and calculation.

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.

Some of the main features of Wannier90 are listed below.

  • Calculation of Maximally Localised Wannier Functions
    • Wannier localisation scheme of Marzari and Vanderbilt
    • Disentanglement scheme of Souza, Marzari and Vanderbilt for entangled bands (e.g. metals, conduction states)
    • Optimised algorithm for Gamma-point calculations
    • Symmetry-adapted Wannier functions
    • Wannier functions without the need to define initial projections (via the SCDM method)
    • 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
    • Disentanglement within selected regions of k-space
  • Density of States
    • Band structures
    • Density of states (using fixed or adaptive smearing)
    • 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
    • Anomalous Hall conductivity
    • Orbital magnetisation
    • Shift currents
    • Gyrotropic effects
  • Transport
    • Ballistic (Landauer-Buttiker) transport
    • Boltzmann transport (BoltzWann)
    • Boltzmann transport equation in the relaxation time approximation
    • Electrical conductivity
    • Seebeck coefficients
    • Electronic contribution to the thermal conductivity
    • Spin Hall conductivity

Usage at HPC2N

On HPC2N we have Wannier90 available as a module.

Loading

To use the Wannier90 module, add it to your environment. You can find versions with 

module spider Wannier90

and you can then find how to load a specific version (including prerequisites), with 

module spider Wannier90/<VERSION>

Example, loading Wannier90 version 3.1.0

ml GCC/11.2.0 OpenMPI/4.1.1
ml Wannier90/3.1.0

Running

For information about running Wannier90, see the Wannier 90 Tutorial and the Wannier90 documentation and User guide.

Additional info

More information can be found on