[Wien] BerryPI: a new add-on to Wien2k for calculation of polarization properties

[Oleg Rubel]

Dear Wien2k Community:

we would like to announce a new tool for studying polarization-related properties. It enables calculation of the spontaneous polarization and Born effective charges using the Berry phase approach.

You can find it now at the "Unsupported software goodies" section (http://www.wien2k.at/reg_user/unsupported/).

The package obviously requires Wien2k, but it also needs Wien2Wannier, python and NumPy.

Two tutorials are provided in order to illustrate capabilities: spontaneous polarization in BaTiO3 and Born effective charges in GaAs.

We hope that you will find BerryPI useful and are looking forward to hear about your experience with it. Please address you questions/concerns/bug reports to me or Dr. Samuel Pichardo (pichards at tbh.net).


Best regards
Oleg

--
Oleg Rubel, PhD
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: orubel at lakeheadu.ca 
Homepage: http://www.tbrri.com/~orubel/