DFT+U Correction

Standard DFT functionals can struggle with strongly correlated materials, such as transition metal oxides or rare-earth compounds, often underestimating band gaps. The DFT+U method adds an on-site Hubbard U term to correct for the self-interaction error of localized d- and f-electrons.

• Enable DFT+U: Activates the correction.
• %block DFTU.Proj: This block is where you specify the values of U (on-site Coulomb) and J (on-site exchange) for the specific atomic species and orbitals you want to correct.