Geometry = GenFormat {
3 C
 O H

 1 1   0.0           0.0          0.0
 2 2  -0.75460648756 0.5900324219 0.0
 3 2   0.75460648756 0.5900324219 0.0
}

# Do conjugate gradient optimisation
Driver = ConjugateGradient {
  MovedAtoms = 1:-1               # Move all atoms in the system
  MaxForceComponent = 1.0e-4      # Stop if maximal force below 1.0e-4
  MaxSteps = 100                  # Stop after maximal 100 steps
  OutputPrefix = "geom.out"       # Final geometry in geom.out.{xyz,gen}
}

Hamiltonian = DFTB {
  SCC = Yes
  MaxSCCIterations = 100
  SlaterKosterFiles = Type2FileNames {
    Prefix = "../../slakos/mio-1-1/"
    Separator = "-"
    Suffix = ".skf"
  }
  MaxAngularMomentum {
    O = "p"
    H = "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.0
  }
}

Options {}

Analysis = {
  CalculateForces = No
}

ParserOptions {
  ParserVersion = 5
}
