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
: comparisonextensive functionality – see Capabilities
use of symmetries to reduce evaluation to symmetry-irreducible k points and increase precision.
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
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