Data and calculation scripts for Cr2O3 self diffusion computed with a combination of HSE and GGA+U. The scripts rely on PyCDT to a large extent. Some of the scripts may be outdated and may not work with current versions of PyCDT. If you use the scripts, please cite the following:
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Danny Broberg, Bharat Medasani, Nils E.R. Zimmermann, Guodong Yu, Andrew Canning, Maciej Haranczyk, Mark Asta, Geoffroy Hautier, PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators, Computer Physics Communications, Volume 226, 2018, Pages 165-179, ISSN 0010-4655, https://doi.org/10.1016/j.cpc.2018.01.004. (http://www.sciencedirect.com/science/article/pii/S0010465518300079)
