a code to calculate different properties by means of Wannier interpolation: Berry curvature, orbital moment and derived properties.

WannierBerri World Tour is open for applications

Advantages

• Symmetry adapted Wannier functions (R. Sakuma Phys. Rev. B 87, 235109 (2013) )with

  • spin-orbit coupling

  • time-reversal symmetry

  • magnetic symmetries

  • frozen window

  • compatible with Quantum ESPRESSO, VASP, and Abinit

  See documentation and tutorial for details

• Search for suitable projections based on the symmetry indecators of the DFT bands within the frozen window. See documentation and tutorial for details

• speed - it may be upto 1000 or more times faster then postw90.x : comparison

• extensive functionality – see Capabilities

• felxibility – may be used with

  • Wannier functions calculated by

    • WannierBerri itself ( docs )

    • Wannier90 ( docs )

    • FPLO ( docs )

    • ASE ( docs )

  • tight-binding models

    • PythTB ( docs )

    • TBmodels ( docs )

  • \(k\cdot p\) models

• use of symmetries to reduce evaluation to symmetry-irreducible k points and increase precision.

• fast Fourier transform

• Recursive adaptive refinement for enhanced accuracy.

• Fermi scan and minimal distance replica selection have no cost

Please cite

• Stepan S. Tsirkin. High performance Wannier interpolation of Berry curvature and related quantities with WannierBerri code. npj Comput Mater 7, 33 (2021). (Open Access).

Documentation

Link to detailed Documentation

Tutorials

Tutorials in Jupyter notebooks are available on GitHub

Contact:

• The preferred way of commonication is the GitHub repository: via Issue or Discussion

• Watch Download Fork Star Follow @wannier-berri

• Consider subscribing to the mailing list . If you do not wish to register on GitHub, questions also may be asked there Also updates to the code are announced there. Also please search through the mailing list archive

Install via pip (PyPI):

pip3 install wannierberri

Author

Stepan Tsirkin, Ikerbasque Research Fellow at Materials Physics Center, San Sebastian, Spain.

Contributing to the code

WannierBerriis a free open-source projec, under the GNU public Licence v2, and everyone is welcome to modify the code to better match one’s own needs. Contributions that might be useful for general public are encouraged to be submitted via pull request to the gitHub repository.