Welcome to pydefect documentation!

• Tutorial of pydefect
  • 1. Relaxation of the unit cell
  • 2. Calculation of band, DOS, and dielectric tensor
  • 3. Gathering unit cell information for point-defect calculations
  • 4. Calculation of competing phases
  • 5. Construction of a supercell and defect species
  • 6. Decision of interstitial sites
  • 7. Creation of defect calculation directories
  • 8. Generation of defect_entry.json
  • 9. Parsing supercell calculation results
  • 10. Corrections of defect formation energies in finite-size supercells
  • 11. Check defect structures
  • 12. Check defect eigenvalues and band-edge states in supercell calculations
  • 13. Plot defect formation energies
• Tips for first-principles calculations for point defects
  • 1. Symmetrization of point defects
  • 2. Tips for hybrid functional calculations
• Tutorial for calculation of vertical transition level
• Change log

Indices and tables

• Index

• Module Index

• Search Page