pymatgen.analysis.defects.surf_error module

DFT Surface Energy Error Correction for LDA and GGA exchange-correlation Functionals. Ref: Phys. Rev. B 73, 195123, 2006.

surf_energy_error(xc_func, atom_no, valence, volume)[source]

Computes the Unit Surface Energy Error for given functional and atom.

Parameters:
  • xc_func – Exchange Correlation Functional. Options are “LDA”, “PBE”, “PW91”
  • atom_no – Number of atoms in cell
  • valence – Valence of each atom in cell
  • Volume – Volume of the cell
Returns:

Unit Surface Energy Error in eV/Ang^2