BerryPI is a software for the calculation of Berry phase and related properties of solids (including topological materials) with WIEN2k density functional package.
Version Oct 04, 2021
Version Jan 15, 2021 (args synced with WIEN2k)
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”, arXiv:2008.08124 [cond-mat.mtrl-sci] (2020) (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