 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = './',
    outdir='./',
    prefix='cu',
    tstress = .true.,
    tprnfor = .true.,
    verbosity = 'high',
    iprint = 100,
    forc_conv_thr = 0.001
 /
 &system
    ibrav = 0, nat= 2, ntyp= 1,
    ecutwfc = 36.0, ecutrho = 400.0, nspin = 2,
    starting_magnetization(1) = 1.0, starting_magnetization(2) = 1.0,
    occupations='smearing', smearing='gaussian', degauss=0.02
 /
 &electrons
  electron_maxstep=100,
  diago_thr_init=1D-12,
    diagonalization='david'
    conv_thr = 1.0e-10
    mixing_beta = 0.7
 /
 &ions
 ion_dynamics = 'bfgs'
 /
 &cell
 cell_dynamics = 'bfgs'
 /
CELL_PARAMETERS bohr
5.5415878223         0.0000000000         0.0000000000
0.0000000000         5.5415878223         0.0000000000
0.0000000000         0.0000000000         5.5415878223
ATOMIC_SPECIES
 Fe 6.941  Fe.pz-spn-kjpaw_psl.0.2.1.UPF
ATOMIC_POSITIONS crystal
 Fe  0.0 0.0 0.0
 Fe  0.5 0.5 0.5
K_POINTS (automatic)
 4 4 4 0 0 0

