#Baddeleyite structure relax 
 &control
    calculation = 'relax',
    verbosity='high',
    restart_mode = 'from_scratch',
    prefix='Zr0.75_O2_Fe0.25',
    pseudo_dir='$PSEUDOD',
    outdir='$TMPD/$JOBNAME',
    wfcdir='$TMPD/$JOBNAME',
    disk_io='default'
    tstress = .true.,
    tprnfor = .true.,
    forc_conv_thr=1.0d-3,
    etot_conv_thr=1.0d-4,
    nstep=120,
    wf_collect = .true.,
/&end
 &system
    ibrav=6,
    celldm(1)=9.62685, celldm(3)=1.0125,
    nat=12, ntyp=3,
    ecutwfc=35.0,
    ecutrho=400.0,
    nspin=2,
    tot_magnetization=4.0,
/&end
 &electrons
    mixing_beta = 0.7,
    conv_thr=1.0d-8,
/&end
 &ions
    ion_dynamics='bfgs',
/&end
ATOMIC_SPECIES
 Zr   91.22     Zr.pbe-nsp-van.UPF
 Fe   55.845    Fe.pbe-nd-rrkjus.UPF 
  O   15.9994   O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Fe     0.000     0.000     0.000
Zr     0.000     -0.500     -0.500
Zr     0.500     -0.500     0.000
Zr     -0.500     0.000     -0.500
O     0.25     -0.25     -0.681
O     -0.25     0.25     -0.681
O     -0.25     -0.25     0.181
O     0.25     -0.75     0.181
O     0.25     -0.25     -0.181
O     -0.25     -0.25     -0.319
O     -0.25     0.25     -0.181
O     0.25     -0.75     -0.319
K_POINTS (automatic)
 4 4 4  1 1 1
