 &control
    calculation = 'scf',
    title = 'grapheneB',
    prefix='./',
    verbosity= 'high',
    restart_mode = 'from_scratch',
    nstep = 1000,
    iprint = 1,
    pseudo_dir = './',
    outdir='GRB'
 /
 &system    
    ibrav=12,
    a = 2.504,
    b = 2.504,
    c = 20.000,
    cosab = -0.500000, 
    nat=  2, 
    ntyp= 2,
    ecutwfc =40,
    ecutrho = 400,
    input_dft = 'PBE',
!    nbnd = 16, 
    occupations='smearing',
    degauss=1.0d-03,
    smearing='marzari-vanderbilt',
 /
 &electrons
    electron_maxstep = 100,
    conv_thr = 1d-012,
    mixing_mode = 'plain',
    mixing_beta = 0.7d0,
 /
ATOMIC_SPECIES
 C  12.011 C.pbe-rrkjus.UPF
 H  1.0079 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
 C -0.313935083 1.661980711 10.011158628
 C -0.313756969 0.197155534 10.468839259
 H -0.314738750 1.662755437 8.901750446
 H 2.224823826 0.196336687 11.578251667
K_POINTS automatic
12 12 4 0 0 0

