(a.k.a. Wannier19)
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 stepan.tsirkin@physik.uzh.ch
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.