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mat-defect-energy-dft

Compute charged point-defect formation energies and Fermi-level transition diagrams from VASP DFT outputs.

144|21|Updated Jan 8, 2026
Search Tags:#vasp#defect formation energy#charged defects#pymatgen-analysis-defects#atomate2#transition levels#finite-size correction
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-defect-energy-dft
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-defect-energy-dft
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-defect-energy-dft
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-defect-energy-dft

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, pymatgen-analysis-defects, numpy, matplotlib, json, argparse, pathlib, and includes scripts (resource) components.

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.

Frequently Asked Questions about mat-defect-energy-dft

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate charged defect formation energies from VASP outputs?▼

Calculate charged defect formation energies by coupling pymatgen defect generators with atomate2 VASP workflows to parse energies and compute formation energy curves versus the Fermi level.

How do I generate charge transition level diagrams for point defects in semiconductors?▼

Generate charge transition diagrams by parsing VASP calculation outputs across multiple charge states to plot defect stability relative to the Fermi-energy window.

Do I need a bulk reference calculation to compute defect formation energy?▼

Yes, computing defect formation energy requires a bulk reference calculation to obtain the valence band maximum and band gap for the host material.

Can I apply finite-size corrections to charged defect supercells using pymatgen?▼

Yes, apply Freysoldt-style finite-size corrections to charged defect supercells by providing the host dielectric constant during the formation energy post-processing.

Does atomate2 support generating symmetry-unique defect supercells for DFT workflows?▼

Yes, atomate2 workflows integrate with pymatgen-analysis-defects to build symmetry-unique defect supercells for vacancies, substitutions, and interstitials for DFT evaluation.

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