BerryPI is a software for the calculation of Berry phase and related properties of solids (including topological materials) with WIEN2k density functional package.
Version July 28, 2022 (added Chern number and Berry flux map calculation)
Version July 4, 2022 (added Wannier charge centers for characterization of topological materials and improved handling of SCRATCH for parallel calculations)
Version Jan 15, 2021 (args synced with WIEN2k; added two alternative pi-wrappings)
Version Dec 15, 2020 (polarization is generalized for non-orthogonal lattice vectors)
Version Sep 15, 2020 (python 3.X compatibility)
Version Aug 19, 2020 (new feature: characterization of Weyl semimetals)
[1] S.J. Ahmed, J. Kivinen, B. Zaporzan, L. Curiel, S. Pichardo, and O. Rubel “BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package”, Comp. Phys. Commun. 184, 647 (2013) (Full Text)
[2] H. Saini, M. Laurien, P. Blaha, and O. Rubel “WloopPHI: A tool for ab initio characterization of Weyl semimetals”, Comp. Phys. Commun. 270, 108147 (2022) (Full Text)
[3] A.F. Gomez-Bastidas, O. Rubel, Software implementation for calculating Chern and Z2 topological invariants of Crystalline solids with WIEN2k all-electron density functional package, Comp. Phys. Commun. 292 ,108864 (2023) (Full text).
- Tutorial 1 - Spontaneous polarization calculation of BaTiO3
- Tutorial 2 - Born effective charges of GaAs (supercell, orthogonal lattice vectors)
- Tutorial 3 - Born effective charges of GaAs (non-orthogonal lattice vectors)
- Tutorial 4 - Polarization in wurtzite GaN
- Tutorial 5 - Weyl points characterization in TaAs (chirality 1)
- Tutorial 6 - Weyl point characterization in Te (chirality 3)
Polarization calculation in ferroelectric BaTiO3 (spin-polarized version with an orbital potential is shown):
Wannier charge centers in topological insulator Bi2Se3:
