Optimization of Hubbard-U Parameters for III--V Semiconductor Alloys - Code and Data

This repository containt the scripts and data for the paper Parameterizing DFT+U Corrections for III–V Semiconductor Alloys. These contain scripts for the optimization of the ternary Ga(AsSb), (InGa)Sb, (InGa)As, and In(AsSb). Also included are supercell calculations for 64 and 216 atom subic supercells for verification calculations. The $2\times 2\times 2$ calculations are in GI_SR.zip, the $3\times 3\times 3$ calculations are in GI_SR_3.zip, and the iso-$E_\mathrm{g}$ optimisation program. All .zip files contain READMEs for usage instructions.