! E04: the isolated O atom, for the binding energy D = 2 E(O) - E(O2).
! Same box, same cutoffs, same pseudopotential as the molecule:
! only same-condition energies may be subtracted.

&CONTROL
  calculation       = 'scf'
  prefix            = 'o_atom'
  outdir            = './tmp/'
  pseudo_dir        = './pseudo/'
  verbosity         = 'high'
  tprnfor           = .true.
/
&SYSTEM
  ibrav             = 1
  celldm(1)         = 20.0        ! identical box to o2.scf.in
  nat               = 1
  ntyp              = 1
  ecutwfc           = 60
  ecutrho           = 480
  assume_isolated   = 'mt'
  nspin             = 2
  tot_magnetization = 2.0         ! atomic oxygen is a triplet too (2p4, Hund's rules)
  occupations       = 'smearing'
  smearing          = 'gaussian'
  degauss           = 0.001
/
&ELECTRONS
  conv_thr          = 1.0d-8
  mixing_beta       = 0.3
/

ATOMIC_SPECIES
  O  15.9994  O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (angstrom)
  O  0.000  0.000  0.000

K_POINTS gamma