Reproduction package for: Trapped electrons and trapped holes in BaF2: a hybrid density functional study of F centres, H centres and Frenkel pairs

CP2K input and output files, relaxed structures, cube files, analysis and plotting scripts, and the data of all figures and tables of the paper “Trapped electrons and trapped holes in BaF2: a hybrid density functional study of F centres, H centres and Frenkel pairs”. The calculations use a PBE0-type hybrid functional (28 % exact exchange) with the auxiliary density matrix method in CP2K 2026.2, for the fluorine vacancy and interstitial in BaF2 (F centre, H centre, Frenkel pairs, migration barriers and capture paths). README_calculation_steps.txt explains how to reproduce every number and figure, and MANIFEST.txt lists all files with their md5 checksums.