# The ionization potential and electron affinity of ozone, with the KI
# functional and screening parameters computed from total-energy differences.

workflow:
  task: singlepoint               # spectral properties at fixed geometry
  correction: ki                  # the KI flavor of the correction, not KIPZ
  screening_method: dscf          # screening from total-energy differences
  init_orbitals: kohn-sham        # the orbitals the correction acts on
  alpha_numsteps: 1               # one pass of the screening-parameter loop
  pseudo_library: SG15/1.2/PBE/SR # scalar-relativistic, generated with PBE

atoms:
  cell_parameters:
    vectors:                      # a box of vacuum around the molecule
      - [8.1738, 0.0, 0.0]
      - [0.0, 6.0, 0.0]
      - [0.0, 0.0, 6.66]
    units: angstrom
    periodic: false               # an isolated molecule, not a crystal
  atomic_positions:
    units: angstrom
    positions:                    # bent, with 1.27 Å bonds and a 117° angle
      - [O, 4.0869, 3.0, 2.89]
      - [O, 5.1738, 3.0, 3.55]
      - [O, 3.0, 3.0, 3.55]

calculator_parameters:
  ecutwfc: 50.0                   # wavefunction cutoff (Ry)
  nbnd: 10                        # 9 filled orbitals, plus 1 empty for the LUMO
