 &CONTROL
    calculation = 'scf',
  nstep = 50,
    prefix = 'CH4_metal',
    verbosity = 'high',
    tprnfor = .true.,
  pseudo_dir = /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/,
  outdir = ./,
 /
 &SYSTEM
    nspin = 2,
    ecutwfc = 46,
    input_dft = 'PBE',
    occupations = 'smearing',
    starting_magnetization(3) = 0,
    starting_magnetization(2) = 0,
    ibrav = 0,
    starting_magnetization(1) = 1,
    nosym = .true.,
    degauss = 0.00734986,
    smearing = 'fermi-dirac',
    nat = 41,
    ntyp = 3,
    ecutrho = 326,
 /
 &ELECTRONS
    mixing_mode = 'local-TF',
    mixing_beta = 0.2,
    conv_thr = 1e-08,
 /
 &IONS
 /
ATOMIC_SPECIES
 Ni 58.693400 Ni.pbe-n-kjpaw_psl.1.0.0.UPF
 C 12.011000 C.pbe-n-kjpaw_psl.1.0.0.UPF
 H 1.007940 H.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {bohr}
 Ni 0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 
 Ni -2.375760  4.114937  0.000000  0.000000  0.000000  0.000000 
 Ni -4.751520  8.229874  0.000000  0.000000  0.000000  0.000000 
 Ni 4.751520  0.000000  0.000000  0.000000  0.000000  0.000000 
 Ni 2.375760  4.114937  0.000000  0.000000  0.000000  0.000000 
 Ni -0.000000  8.229874  0.000000  0.000000  0.000000  0.000000 
 Ni 9.503040  0.000000  0.000000  0.000000  0.000000  0.000000 
 Ni 7.127280  4.114937  0.000000  0.000000  0.000000  0.000000 
 Ni 4.751520  8.229874  0.000000  0.000000  0.000000  0.000000 
 Ni 2.375760  1.371646  32.289936  0.000000  0.000000  0.000000 
 Ni 0.000000  5.486583  32.289936  0.000000  0.000000  0.000000 
 Ni -2.375760  9.601520  32.289936  0.000000  0.000000  0.000000 
 Ni 7.127280  1.371646  32.289936  0.000000  0.000000  0.000000 
 Ni 4.751520  5.486583  32.289936  0.000000  0.000000  0.000000 
 Ni 2.375760  9.601520  32.289936  0.000000  0.000000  0.000000 
 Ni 11.878801  1.371646  32.289936  0.000000  0.000000  0.000000 
 Ni 9.503040  5.486583  32.289936  0.000000  0.000000  0.000000 
 Ni 7.127280  9.601520  32.289936  0.000000  0.000000  0.000000 
 Ni 4.751520  2.743291  28.408628  0.000000  0.000000  0.000000 
 Ni 2.375760  6.858229  28.408628  0.000000  0.000000  0.000000 
 Ni -0.000000  10.973166  28.408628  0.000000  0.000000  0.000000 
 Ni 9.503040  2.743291  28.408628  0.000000  0.000000  0.000000 
 Ni 7.127280  6.858229  28.408628  0.000000  0.000000  0.000000 
 Ni 4.751520  10.973166  28.408628  0.000000  0.000000  0.000000 
 Ni 0.000000  2.743291  28.408628  0.000000  0.000000  0.000000 
 Ni -2.375760  6.858229  28.408628  0.000000  0.000000  0.000000 
 Ni -4.751520  10.973166  28.408628  0.000000  0.000000  0.000000 
 Ni 0.000000  0.000000  24.566437  0.000000  0.000000  0.000000 
 Ni -2.375760  4.114937  24.566437  0.000000  0.000000  0.000000 
 Ni -4.751520  8.229874  24.566437  0.000000  0.000000  0.000000 
 Ni 4.751520  0.000000  24.566437  0.000000  0.000000  0.000000 
 Ni 2.375760  4.114937  24.566437  0.000000  0.000000  0.000000 
 Ni -0.000000  8.229874  24.566437  0.000000  0.000000  0.000000 
 Ni 9.503040  0.000000  24.566437  0.000000  0.000000  0.000000 
 Ni 7.127280  4.114937  24.566437  0.000000  0.000000  0.000000 
 Ni 4.751520  8.229874  24.566437  0.000000  0.000000  0.000000 
 C 2.215419  4.022055  4.112182 
 H 4.006914  5.058972  4.234410 
 H 0.682178  5.110241  4.978929 
 H 2.395435  2.149945  4.977622 
 H 0.379084  2.962002  1.941707 
K_POINTS {automatic}
   4 4 1   0 0 0
CELL_PARAMETERS {bohr}
14.254561 0.000000 0.000000
-7.127280 12.344812 0.000000
0.000000 0.000000 36.132127
