Geometry = GenFormat {
{{molecule.number_of_atoms}} C
{{#each molecule.element_types as |e| ~}} {{e.0}} {{/each}}
{{#each molecule.atoms as |a| ~}}
{{a.index}} {{a.element_index}} {{a.x}} {{a.y}} {{a.z}}
{{/each~}}
}

Driver = gDIIS {
  MaxSteps = 100
  ConvergentForcesOnly = no
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-004
  MaxSCCIterations  = 100
  MaxAngularMomentum = {
    C = "p"
    H = "s"
  }

  Filling = Fermi {
    Temperature[K] = 0.0
  }

  SlaterKosterFiles = Type2FileNames {   # File names with two atom type names
    Prefix = "SKFiles/"      # Path as prefix
    Separator = "-"         # Dash between type names
    Suffix = ".skf"         # Suffix after second type name
  }
}