jkiv / BerryPI

Software to study polarization of crystalline solids with density functional all-electron package

Current Version

BerryPI 0.1

Licensing Conditions

Installation Guide

Citation

BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package’ S.J. Ahmed, J. Kivinen, B. Zaporzan, L. Curiel, S. Pichardo, O. Rubel, Comp. Phys. Commun. (2012) doi:10.1016/j.cpc.2012.10.028 (Full Text)

Tutorials

• Tutorial 1 - Spontaneous polarization calculation of BaTiO3
• Tutorial 2 - Born Effective Charges of GaAs

Limitation

The present version is restricted to cases when the lattice vectors correspond to cartesian directions. For example, the zinc-blend or NaCl structures should be regarded as an 8 atom cell instead of the conventional 2 atom basis.

To Do

• Non-orthogonal lattice vectors: Extendting the capability of “BerryPI” to computing of polrization for structures with non-orthogonal lattice vectors
• Band by band decomposition: Provide analysis of contribution from individual electronic bands (or their range) to the electronic polarization. The present version enables calculation of the Berry phase for a given band range (-b switch), but more testing need to be performed.