&CONTROL
    calculation = "scf",
    prefix = "BiFeO3",
!    pseudo_dir  = "/lfs01/workdirs/hlwn019u1/pseudo",
pseudo_dir = "/home/tarek/software/q-e-qe-6.7.0/pseudo/",
    tprnfor = .true.
/

&SYSTEM
    a                         =  5.58812e+00,
    c                         =  1.39072e+01,
!    angle1(1)                 =  0.00000e+00,
!    angle2(2)                 =  0.00000e+00,
    degauss                   =  1.00000e-02,
    ecutrho                   =  6.00000e+02,
    ecutwfc                   =  6.00000e+01,
    ibrav                     = 4,
    nat                       = 30,
    nspin                     = 2,
    ntyp                      = 4,
    occupations               = "smearing",
    smearing                  = "gaussian",
    starting_magnetization(1) =  0.2e+00,
    starting_magnetization(2) = -0.2+00,
!    starting_magnetization(3) =  0.00000e+00,
!    starting_magnetization(4) =  0.00000e+00,
    tot_magnetization = 0.0,
    lda_plus_u = .true.,
    Hubbard_u(1) = 5,
    Hubbard_u(2) = 5,
    /

&ELECTRONS
    conv_thr         =  1.00000e-07,
    mixing_beta      =  4.00000e-01,
    
/

K_POINTS {gamma}

ATOMIC_SPECIES
Fe1   55.84500  Fe.pbe-nd-rrkjus.UPF
Fe2   55.84500  Fe.pbe-nd-rrkjus.UPF
Bi    208.98038 Bi.pbe-d-mt.UPF
O     15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Fe1   0.000000   0.000000   3.106024
Fe2   2.794061   1.613152   0.788154
Fe1   2.794061   1.613152   7.741763
Fe2  -0.000000   3.226304   5.423893
Fe1  -0.000000   3.226304  12.377502
Fe2   0.000000   0.000000  10.059632
Bi   -0.000000   3.226304   2.303102
Bi    2.794061   1.613152   4.620971
Bi    0.000000   0.000000   6.938841
Bi   -0.000000   3.226304   9.256710
Bi    2.794061   1.613152  11.574580
Bi    0.000000   0.000000  13.892450
O     3.216889   3.312788   1.644145
O     4.054575   0.397154   1.644145
O     1.110719   1.129514   1.644145
O    -1.110719   4.355817   3.962015
O     1.533547   3.623458   3.962015
O    -0.422828   1.699636   3.962015
O     3.216889   0.086484   6.279884
O     1.260514   2.010306   6.279884
O     3.904780   2.742665   6.279884
O     4.477403   1.129514   8.597754
O     1.533547   0.397154   8.597754
O     2.371233   3.312788   8.597754
O     0.422828   1.699636  10.915623
O    -1.533547   3.623458  10.915623
O     1.110719   4.355817  10.915623
O     1.683342   2.742665  13.233493
O     4.327608   2.010306  13.233493
O     2.371233   0.086484  13.233493


