&CONTROL
    calculation   = "scf"
    forc_conv_thr =  1.00000e-04
  etot_conv_thr =   1.000000000d-04
    nstep         = 201
    outdir        = "./out"
    prefix        = "goethite"
    pseudo_dir    = "./pseudo"
    title         = "t1(SCF)"
    tprnfor       = .TRUE.
    tstress       = .TRUE.
    wf_collect    = .TRUE.
  verbosity = 'high'
!  restart_mode = "restart"
/

&SYSTEM
! orthorhobic 
    a = 3.05611900
    b = 4.64196100
    c = 10.05552300
    cosAB = 0
    cosBC = 0
    cosAC = 0
    ibrav = 8

    degauss                   =  0.01
! ecutrho and ecurtwfc from 10.1007/s00269-013-0648-7
    ecutrho                   =  480
    ecutwfc                   =  40
    nat                       = 16
    nspin                     = 2
    ntyp                      = 4
    occupations               = "fixed"
    smearing                  = "gaussian"
    tot_magnetization  = 0.0
!   starting_magnetization(1) =  0.4
!    starting_magnetization(2) = -0.4
    lda_plus_u                = .TRUE.
    hubbard_u(1)              =  3.3755
    hubbard_u(2)              =  3.3755
nbnd = 50
/


&ELECTRONS
    conv_thr         =  1.00000e-08
!    electron_maxstep = 1001
    mixing_beta      =  0.1
    startingpot      = "file"
    startingwfc      = "file"
/


K_POINTS {automatic}
 4  2  6  0 0 0

ATOMIC_SPECIES
Fe2    55.84500  Fe.pbe-nd-rrkjus.UPF
Fe1    55.84500  Fe.pbe-nd-rrkjus.UPF
H       1.00794  H.pbe-rrkjus.UPF
O      15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Fe1     2.295757   2.056575   3.573220
Fe2     2.288459   0.264660   8.601032
Fe1     0.767578   2.585595   6.482313
Fe2     0.760451   4.377571   1.454541
H       0.772840   4.160292   4.113302
H       0.755098   2.802930   9.141074
H       2.300947   0.481827   5.942241
H       2.283159   1.839371   0.914459
O       0.765994   0.883293   3.059785
O       0.762061   1.437950   8.087547
O       2.293934   3.758886   6.995688
O       2.290150   3.204248   1.967946
O       0.773298   3.218279   4.457573
O       0.754668   3.744949   9.485365
O       2.301366   1.423826   5.597920
O       2.282754   0.897332   0.570178

