wxknxxzj/BerryPI

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

Current Version

Version 1.4.1 (Mar 08, 2019)

Licensing Conditions

Download the whole package here

Documentation

Suggested citation

S.J. Ahmed, J. Kivinen, B. Zaporzan, L. Curiel, S. Pichardo, O. Rubel, Comp. Phys. Commun. 184, 647 (2013) (Full Text)

Tutorials

• Tutorial 1 - Spontaneous polarization calculation of BaTiO3
• Tutorial 2 - Born Effective Charges of GaAs
• Tutorial 3 - Non-orthogonal lattice vectors (same as Tutorial 2)
• Tutorial 4 - Polarization in wurtzite GaN

Limitation

• Python 3.* is not supported
• 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. This restriction is partly lifted (see - Tutorial 3)

To Do

• Non-orthogonal lattice vectors: Extending the capability of “BerryPI” to computing of polarization for structures with non-orthogonal lattice vectors