MXene input file

 &CONTROL
    prefix='MXene_OH_Bridge',
    restart_mode='from_scratch',
    calculation='vc-relax',
    pseudo_dir = './' 
    outdir     = './' 
    forc_conv_thr = 1.0D-2

 /


 &SYSTEM 
    ibrav = 4
    A = 3.0157136917
    C = 17.000000000
    nspin = 2,
    starting_magnetization(1)=0.5,
    ecutwfc =  80,
    ecutrho =  500,
    nat =  9,
    ntyp =  4,
    occupations               = "smearing"
    smearing                  = "gaussian"
    degauss		      = 0.005
 /

 &ELECTRONS
	mixing_beta=0.7,
    conv_thr=1d-8,
 /

 &IONS
 	ion_dynamics='bfgs',
 /

 &CELL
 	cell_dynamics='bfgs',
 	cell_dofree='2Dxy',
 /

ATOMIC_SPECIES 
Ti     47.86700  Ti.pz-spn-kjpaw_psl.1.0.0.UPF
C      12.01100  C.pz-n-kjpaw_psl.0.1.UPF
O      15.99940  O.pz-n-kjpaw_psl.0.1.UPF
H       1.00794  H.pz-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
Ti      1.509465   0.872404   5.980983
Ti     -0.001610   1.739277  11.019017
Ti      0.000000   0.000000   8.500000
O       0.002822   0.002431   4.665638
O       1.505033   2.609250  12.334361
C       0.000795   1.742318   7.133002
C       1.507060   0.869363   9.866999
H       0.002822   0.002431   3.665638
H       1.505033   2.609250  13.334361

K_POINTS (automatic)
7 7 1 0 0 0