wannierberri 0.7.3.2

Advanced tool for Wannier interpolation

========= Wannier Berri

(a.k.a. Wannier19)

A code for highly efficient Wannier interpolation.

Evaluation of k-space integrals of Berry curvature, orbital moment and derived quantities by means of MLWFs or tight-binding models. Compared to postw90.x part of Wannier90 code, it has extended functional and improved performance

Web page

http://wannier-berri.org

Mailing list:

To subscribe please send an email to [e-mail] with the subject subscribe wannier-berri Firstname Lastname or visit the list homepage https://physik.lists.uzh.ch/sympa/info/wannier-berri

This code is intended for highly-efficient wannier interpolation. Being initially an analog of postw90.x part of Wannier90 code, it has extended functional and improved performance.

Improved performance and accuracy:

Wannier-Berri calculates Brillouin zone integrals very fast with high precision over an ultradense k-grid. This is achieved due to :

• Using Fast Fourier Transform
• account of symmetries, to reduce integration to irreducible part of the Brillouin zone
• recursive adaptive refinement algorithm
• optimized Fermi level scan
• optimized minimal distanse replica method (use_ws_distance)

Implemented functionality:

• Anomalous Hall conductivity
• Orbital magnetization (modern theory)
• Ohmic conductivity
• Berry curvature dipole
• gyrotropic magnetoelectric effect
• Hall effect
• Low-Field Hall effect

Other features:

• Object oriented structure also makes it potentially easier to implement further features.
• Calculations may also be performed for any tight-binding model, for which a "_tb.dat" file was generated in watever way.
• WannierBerri can run in parallel by means of multiprocessing module

Installation

pip3 install wannierberri

Author

Stepan Tsirkin, University of Zurich [e-mail]

License

The code is distributed under the terms of GNU GENERAL PUBLIC LICENSE Version 2, the same as Wannier90

Acknowledgements

The code was inspired by the Wannier90 Fortran code: http://www.wannier.org/ , https://github.com/wannier-developers/wannier90 . Some parts of the code are an adapted translation of postw90 code.

I acknowledge Ivo Souza for a useful discussion.