mat-defect-energy-dft

What problem does it solve?

It helps you calculate point-defect formation energies for multiple charge states in solids using DFT, producing charge-transition diagrams that relate defect stability to the Fermi level.

Core Features & Use Cases

• Charged point-defect generation: Builds symmetry-unique defect supercells (vacancies, substitutions, interstitials) and associates each with a charge-state range for later DFT evaluation.
• DFT workflow execution via atomate2: Submits VASP static/relaxation calculations for bulk and defect supercells using MCP-exposed atomate2 workflows (with required VASP configuration).
• Formation energy & transition diagram post-processing: Parses energies from VASP outputs and computes formation energies versus Fermi energy, including an optional finite-size (Freysoldt/FNV-style) correction using a provided dielectric constant.

Quick Start

Generate defect supercells for MgO vacancies with charges -2 to +2, run atomate2 VASP calculations, then parse the VASP results to produce a charged defect formation energy diagram.