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
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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.
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)
- Anomalous Hall conductivity
- Orbital magnetization (modern theory)
- Ohmic conductivity
- Berry curvature dipole
- gyrotropic magnetoelectric effect
- Hall effect
- Low-Field Hall effect
- 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
pip3 install wannierberri
Stepan Tsirkin, University of Zurich
The code is distributed under the terms of GNU GENERAL PUBLIC LICENSE Version 2, the same as Wannier90
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.