# Molecular oxygen: the ozone calculation applied to a paramagnetic molecule,
# with two screening iterations and near-degenerate orbitals sharing a
# screening parameter.

workflow:
  task: singlepoint
  correction: ki
  screening_method: dscf
  init_orbitals: kohn-sham
  alpha_numsteps: 2               # refine the screening parameters once more
  pseudo_library: SG15/1.2/PBE/SR
  spin: collinear                 # the two spin channels differ
  group_orbitals_by: self_hartree # orbitals this alike share one parameter
  group_orbitals_tol: 0.001

atoms:
  cell_parameters:
    vectors:
      - [13.21, 0.0, 0.0]
      - [0.0, 12.0, 0.0]
      - [0.0, 0.0, 12.0]
    units: angstrom
    periodic: false
  atomic_positions:
    units: angstrom
    positions:                    # linear, with a 1.21 Å bond
      - [O, 5.395, 6.0, 6.0]
      - [O, 6.605, 6.0, 6.0]

calculator_parameters:
  ecutwfc: 40.0
  nbnd: 8
  tot_magnetization: 2            # two unpaired electrons
  kcp:
    system:
      ecutrho: 160.0
