&CONTROL
  calculation = 'scf',
  dt = 20.67055,
  nstep = 1,
  pseudo_dir = '/usr/local/group/oprezhdo_group/QE_PP/upf_files/',
  outdir = './',
  prefix = 'x',
  disk_io = 'low',
/

&SYSTEM
  ibrav = 0,
  celldm(1) = 1.89,
  nat = 12,
  ntyp = 2,
  nspin = 2,
  tot_magnetization = 0.0,
  occupations = 'smearing',
  smearing = 'gaussian',
  degauss = 0.005,
  nbnd = 40,
  ecutwfc = 40,
  ecutrho = 400,
  tot_charge = 0.0,
  nosym = .true.,
  input_dft = 'pbe'

/

&ELECTRONS
  electron_maxstep = 300,
  conv_thr = 1.D-5,
  mixing_beta = 0.45,
/

&IONS
  ion_dynamics = 'verlet',
  ion_temperature = 'andersen',
  tempw = 300.00 ,
  nraise = 25,
  pot_extrapolation = 'second_order',
  wfc_extrapolation = 'second_order', 
/


ATOMIC_SPECIES
 C  12.01  C.pbe-rrkjus.UPF
 H  1.008  H.pbe-rrkjus.UPF


K_POINTS gamma                  
                                
CELL_PARAMETERS (alat=  1.89000000)
  11.000000000   0.000000000   0.000000000
   0.000000000  11.000000000   0.000000000
   0.000000000   0.000000000  11.000000000

ATOMIC_POSITIONS (alat)
C 5.0000	3.6054	5.0000
C 6.2077	4.3027	5.0000
C 6.2077	5.6973	5.0000
C 5.0000	6.3946	5.0000
C 3.7923	5.6973	5.0000
C 3.7923	4.3027	5.0000
H 5.0000	2.5253	5.0000
H 7.1431	3.7627	5.0000
H 7.1431	6.2373	5.0000
H 5.0000	7.4747	5.0000
H 2.8569	6.2373	5.0000
H 2.8569	3.7627	5.0000