Tutorials

• Tutorial 1: the ionization potential and electron affinity of ozone
  • The input
  • Running the calculation
  • The outline
    • Initialization
    • Calculating the screening parameters
    • The final calculation
  • The files
  • Extracting the ionization potential and electron affinity
• Tutorial 2: the band structure of bulk silicon (calculated via a supercell)
  • Wannierization
    • What are Wannier functions?
    • How do I calculate Wannier functions?
    • How do I know if the Wannier functions I have calculated are “good”?
  • The KI calculation
    • Initialization
    • Calculating the screening parameters
    • The final calculation and postprocessing
  • Extracting the KI bandstructure and the bandgap of Si
• Tutorial 3: the band structure of ZnO (calculated with explicit k-points)
  • Calculating the Koopmans band structure
    • The input file
    • Running the calculation
    • Plotting the results
  • Bonus material: understanding the Wannier projections
    • Configuring the Wannierization
    • Testing the Wannierization
• Tutorial 4: running convergence tests
  • A simple convergence test
    • The input file
    • The output file
    • Plotting
  • A custom convergence test
• Tutorial 5: using machine learning to predict the screening parameters of water molecules
  • Training the model
  • Using the model
  • Testing the model
  • More advanced testing (extra for experts)
• Tutorial 6: the band structure of ferromagnetic bulk CrI₃
  • The input file
  • Running the calculation
  • Plotting the results