! E11: E10 plus DFT+U. Only three lines change anything: the HUBBARD card
! at the very end. Watch the moments grow and the Hubbard splitting open,
! and then meet the famous trap (a narrow t2g band pinned at E_F in the
! ideal cubic cell).

&CONTROL
  calculation = 'scf'
  prefix      = 'FeO_U'       ! separate prefix so the E10 files survive
  outdir      = './tmp/'
  pseudo_dir  = './pseudo/'
  verbosity   = 'high'        ! prints Tr[ns] and the ns eigenvalues: check the occupations!
  tprnfor     = .true.
  tstress     = .true.
/
&SYSTEM
  ibrav       = 0
  celldm(1)   = 8.18          ! bohr (= 4.33 Angstrom)
  nat         = 4
  ntyp        = 3
  ecutwfc     = 70
  ecutrho     = 700
  occupations = 'smearing'
  smearing    = 'mv'
  degauss     = 0.01
  nspin       = 2
  starting_magnetization(1) =  0.6
  starting_magnetization(2) = -0.6
  starting_magnetization(3) =  0.0
/
&ELECTRONS
  conv_thr         = 1.0d-8
  mixing_beta      = 0.2
  mixing_mode      = 'local-TF'
  electron_maxstep = 300
/

ATOMIC_SPECIES
  Fe1  55.845  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
  Fe2  55.845  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
  O    15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS (alat)
  0.5  0.5  1.0
  0.5  1.0  0.5
  1.0  0.5  0.5

ATOMIC_POSITIONS (crystal)
  Fe1  0.00  0.00  0.00
  Fe2  0.50  0.50  0.50
  O    0.25  0.25  0.25
  O    0.75  0.75  0.75

K_POINTS (automatic)
  6 6 6  0 0 0

! The v7.1+ Hubbard card. (ortho-atomic) picks the projector; U values are
! in eV, addressed per label and manifold. The Fe1/Fe2 label split from E10
! is what lets the two sublattices carry independent ns matrices.
! U = 4.6 eV is a conventional literature value; E12 computes 5.22 eV for
! this exact setup from first principles.
HUBBARD (ortho-atomic)
U Fe1-3d 4.6
U Fe2-3d 4.6