! E09: ferromagnetic bcc iron. Metal + magnetism, the convergence
! combination that transition-metal oxides are made of.

&CONTROL
  calculation = 'scf'
  prefix      = 'fe'
  outdir      = './tmp/'
  pseudo_dir  = './pseudo/'
  verbosity   = 'high'
/
&SYSTEM
  ibrav       = 3               ! bcc
  celldm(1)   = 5.42            ! bohr (= 2.87 Angstrom, experimental)
  nat         = 1
  ntyp        = 1
  ecutwfc     = 70              ! Fe semicore PAW is demanding
  ecutrho     = 700             ! 10x, not 8x: Fe needs it
  occupations = 'smearing'
  smearing    = 'mv'
  degauss     = 0.02
  nspin       = 2               ! collinear spin polarization
  starting_magnetization(1) = 0.7   ! INITIAL GUESS, a dimensionless ratio in [-1,1]
                                    ! (not Bohr magnetons); the SCF refines it
/
&ELECTRONS
  conv_thr    = 1.0d-8
  mixing_beta = 0.3             ! magnetic metals need gentle mixing
  mixing_mode = 'local-TF'      ! and the local-TF preconditioner
  electron_maxstep = 200        ! allow more iterations than the default 100
/

ATOMIC_SPECIES
  Fe  55.845  Fe.pbe-spn-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (alat)
  Fe  0.00  0.00  0.00

! a dense grid: the Fermi surface of a magnetic metal needs resolution
K_POINTS (automatic)
  16 16 16  0 0 0