------------------------------------------------------------------------------ Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer ------------------------------------------------------------------------------ The data in the paper can be reproduced executing (sequentially) the jupyter notebooks available in this folder (STO_paper_results.ipynb and defect_position_level.ipynb) or the python scripts (SMO_paper_results.py and defect_position_level.py). The jupyter notebooks should explain the directory structure sufficiently and allow the reader to follow the post-processing. The tables and pictures in jupyter notebook/python file, written in python 2, report the same numbering of the tables/figures one can find in the paper. defect_position_level.* contains the data relative to the position of the defect in the bandgap of SrTiO3 reported in Fig.5 and S4, as well in Table S3 STO_paper_results.* shows how to extract from the raw data the remaining information contained in the paper ABBREVIATIONS: "STO" refers to SrTiO3 "AFD" refers to data for the antiferrodistortive phase of SrTiO3 "C" refers to data for the cubic phase of STO "GGA" or "gga" are used to indicate results obtained with GGA "GGA+U_SC" or "ggaUscb" are used to indicate results obtained with GGA+U with the self-consistent stoichiometric value "GGA+U_SCSD" or "ggaUscsd" are used for data obtained for the defective systems using the self-consistent site-dependent GGA+U approach. "GGA+U+V_SC" or "ggaUVscb" are used to indicate results obtained with GGA+U+V with the self-consistent stoichiometric value "GGA+U+V_SCSD" or "ggaUVscsd" are used for data obtained for the defective systems using the self-consistent site-dependent GGA+U+V approach. "HSE_*" refers to data obtained using the HSE hybriid functional with different (*) percentage of exact Fock exchange. "5,40,80,135,320" is used to refer to results of supercell of different size: 5-, 40-, 80-, 135-, and 320-atom cells FOLDERS CONTENT: ./stoichiometric contains the data for the AFD and C stoichiometric SrTiO3 (STO) phases computed with GGA, GGA+U_SC, GGA+U+V_SC, and HSE. ./neutral_VO contains results for the neutral oxygen vacancy for the AFD and C STO phases computed with GGA, GGA+U_SC, GGA+U+V_SC, GGA+U_SCSD, GGA+U+V_SCSD, and HSE. ./singly_charged_VO contains results for the singly charged oxygen vacancy for the AFD and C STO phases computed with GGA, GGA+U_SC, GGA+U+V_SC, GGA+U_SCSD, and GGA+U+V_SCSD. ./doubly_charged_VO contains results for the doubly charged oxygen vacancy for the AFD and C STO phases computed with GGA, GGA+U_SC, GGA+U+V_SC, GGA+U_SCSD, and GGA+U+V_SCSD. ./O2 contains the data relative to the O2 molecule used to compute the defect formation energies SCRIPTS: site_pot.sh: bash script used to compute the spherically averaged electrostatic potentials necessary for the potential alignment align.sh: bash script used to perform the potential alignment