Supplementary Information For A Study Of Dft+U In The Context Of Bifeo3

Jupyter notebooks containing much of the analysis featured in an upcoming publication. The .xml files contain all of the structure information and input parameters necessary to completely reproduce the work. Examples of how to work with the .xml files using pymatgen, in order to extract and analyse the relevant results are given. The notebook is easiest viewed using the nbviewer here: https://nbviewer.jupyter.org/github/jks-science/BFO_dftu_SI/blob/master/dft_u_BFO_SI.ipynb If you have any queries, don't hesitate to get in touch.