 &control
    calculation = 'vc-relax'
    restart_mode='from_scratch',
    nstep =  500  ,
    etot_conv_thr = 1.0E-5  ,
    forc_conv_thr = 1.0D-5 ,
    !iprint = 1 ,
    !verbosity='high'  
    restart_mode='restart',
    prefix='graphite',
    tstress = .true.,
    tprnfor = .true.,
    pseudo_dir = '/home/germaneau/soft/science/DFT-codes/quantum_expresso/pseudopotentials/pseudo',
    outdir='./',
 /
 &system
    ibrav = 4, celldm(1)=4.59203,celldm(3)=2.725,
    nat  = 4, ntyp = 1,
    nbnd = 30,
    ecutwfc = 40.0,
    ecutrho = 480.0,
    occupations='smearing', 
    smearing='cold', 
    degauss=0.03,
    !london=.true., 
    !input_dft='vdW-DF'
 /
 &electrons
    diagonalization='cg',
    conv_thr =  1.0d-8,
 /
&IONS
  ion_dynamics = 'none',
  !bfgs_ndim         = 3,
/ 
&CELL
  cell_dynamics = 'bfgs',
  press_conv_thr =0.1,
  press = 0.00 ,
/
ATOMIC_SPECIES
   C 12.0107 C.pbe-van_ak.UPF
ATOMIC_POSITIONS (crystal)
C  0.0    0.0    0.5
C  0.3333333333 0.6666666667 0.0
C  0.0    0.0    0.0
C  0.6666666667 0.3333333333 0.5
K_POINTS automatic
16 16 8   1 1 1
