Software to study polarization of crystalline solids with density functional all-electron package
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tutorials
wiki
.gitignore
berrypi
calculations.py
config.py
convunits.py
errorCheck.py
init.sh
licencing.txt
mmn2pathphase.py
parsing.py
pathphase_difference.py
readme.org
submoduleProcess.py
version.info
win2nnkp.py

readme.org

Current Version

BerryPI 1.4.0 (May 25, 2018)

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

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. 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