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Software to study polarization of crystalline solids with density functional all-electron package
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tutorials Update readme.txt Mar 15, 2016
wiki
.gitignore
berrypi Improved early checking of prerequisite files Mar 8, 2019
calculations.py Fix Zion calculation Mar 15, 2016
config.py
convunits.py New version 1.1 Jan 2, 2014
errorCheck.py changed filenames Sep 21, 2012
init.sh
licencing.txt New version compatible with Wien2k12.1 and WINEN2WANNIER0.96 Jun 25, 2013
mmn2pathphase.py Added capability to compute Chern number (undocumented) May 25, 2018
parsing.py Fix Zion calculation Mar 15, 2016
pathphase_difference.py
readme.org Improved early checking of prerequisite files Mar 8, 2019
submoduleProcess.py Version with easier and automated installation Aug 21, 2013
version.info Improved early checking of prerequisite files Mar 8, 2019
win2nnkp.py Added capability to compute Chern number (undocumented) May 25, 2018

readme.org

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

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
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