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Advanced tool for Wannier interpolation

Project description

========= Wannier Berri

.. image:: https://codecov.io/gh/wannier-berri/wannier-berri/branch/master/graph/badge.svg?token=S7CH32VXRP :target: https://codecov.io/gh/wannier-berri/wannier-berri

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 sympa@physik.lists.uzh.ch 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

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.

Project details


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