&CONTROL
  calculation  = "scf",
  prefix       = "c8",
  restart_mode ="from_scratch",
  pseudo_dir   = "/home/rita/pseudo/"
  outdir       = "./tmp",
  nstep         = 200
  etot_conv_thr = 1.0D-5
  forc_conv_thr = 1.0D-4,
/
&SYSTEM
  ibrav     = 0,
  nat       = 32,
  ntyp      = 5,
  nspin     = 2,
  ecutwfc   = 80.0D0,
  ecutrho   = 480.0D0,
  occupations = "smearing",
  smearing = "methfessel-paxton"
  degauss = 0.02
  input_dft = 'PBE0'
  starting_magnetization(1) = 0.6D0
  starting_magnetization(2) = -0.6D0
  starting_magnetization(3) = 0.0D0 
  starting_magnetization(4) = 0.6D0 
  starting_magnetization(5) = 0.0D0 
/
&ELECTRONS
  conv_thr    = 1.D-7,
  mixing_beta = 0.2D0,
 diagonalization = 'david',
/
CELL_PARAMETERS
   18.931618506     0.0000000000     0.00000000
   9.465809253      16.395263811     0.00000000
   0.00000000       0.00000000       20.0000000
ATOMIC_SPECIES
C1  12.00  C.pbe-hgh.UPF
C2  12.00  C.pbe-hgh.UPF
B  10.00   B.pbe-hgh.UPF
N  14.00   N.pbe-hgh.UPF
C  12.00   C.pbe-hgh.UPF
K_POINTS automatic
7 7 1 0 0 0
ATOMIC_POSITIONS (angstrom)
C        0.002732770  -0.001577766   0.000000000
C        1.251265160   0.719144104   0.000000000
C1        1.268593398   2.171208679   0.000000000
C2        2.502894318   2.890241660   0.000000000
C1        2.517942894   4.330265283   0.000000000
C2        3.757515665   5.063309542   0.000000000
C1        3.763065981   6.491762074   0.000000000
C        5.011926410   7.232801024   0.000000000
C        2.507043225   0.012415831   0.000000000
C2        3.762485838   0.730403713   0.000000000
N        3.770576164   2.183946868   0.000000000
C2        5.003872762   2.895012893   0.000000000
N        5.003025598   4.318612273   0.000000000
C2        6.257785472   5.052390248   0.000000000
C        6.251860442   6.498629398   0.000000000
C        7.518638783   7.227112483   0.000000000
C1        5.003403731   0.009079442   0.000000000
C        6.260400713   0.724272025   0.000000000
C1        6.248532157   2.176408335   0.000000000
C        7.512053097   2.892197989   0.000000000
C1        7.502929978   4.338385812   0.000000000
C        8.760194817   5.063489972   0.000000000
C        8.764366681   6.507891018   0.000000000
C       10.013168537   7.233704481   0.000000000
C        7.512363495   0.002380758   0.000000000
C        8.762746861   0.724825761   0.000000000
C1        8.763210846   2.168912303   0.000000000
C       10.023929124   2.898639371   0.000000000
C       10.017033501   4.335796653   0.000000000
C       11.276438867   5.057545217   0.000000000
C       11.271788665   6.509096730   0.000000000
C       12.519850971   7.221703587   0.000000000
