• Fitting 2-body repulsive potentials using CCS
  • 0. Install required software
  • 1. Collect the DFT en DFTB electroinc energies
  • 2. Produce the specific training-file for CCS
  • 3. Now we can do fitting!
  • 4. Enjoy succes!(?)
  • 5. Convert to DFTB+ Slater-Koster format
  • 6. Use the new parameters
    • Cell optimization of bulk ceria
    • Phonon spectra of bulk ceria
• Reference data