&control
    calculation ='vc-relax',
    restart_mode = 'from_scratch'
    outdir = '/home/paolog/scratch',
    nstep=20
/

&system
    lda_plus_u=.true.
    hubbard_U(1)= 3.9
    degauss                   =  1.00000e-02
    ecutrho                   =  2.25000e+02
    ecutwfc                   =  2.50000e+01
    ibrav                     = 0
    nat                       = 3
    nspin                     = 2
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  1.00000
    starting_magnetization(2) =  -0.60000e+00
    starting_magnetization(3) =  -0.60000e+00
    nbnd = 19
 /

 &electrons
    conv_thr         =  1.00000e-06
    electron_maxstep =  50
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"

/

 &ions
    ion_dynamics = 'bfgs'
 /

 &cell
    cell_factor=2.0,
    cell_dofree = '2Dxy',
 /


CELL_PARAMETERS {angstrom}

   2.240463696  -0.000000000   0.000000000
  -1.120231848   1.940298414   0.000000000
   0.000000000   0.000000000  17.431921826

ATOMIC_SPECIES

  Mn 54.9380  Mn.pbe-spn-rrkjus_psl.0.3.1.UPF
  O1  15.9994  O.pbe-n-kjpaw_psl.0.1.UPF
  O2  15.9994  O.pbe-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS {angstrom}

Mn       0.000000000   0.000000000   0.603503436
O1        1.120233376   0.646765629  -0.789807394
O2       -0.000000765   1.293533550   1.997300505

K_POINTS automatic
21 21 7 1 1 1

