&CONTROL
  calculation = 'scf'
  etot_conv_thr =   1.0d-05
  forc_conv_thr =   1.0d-04
  outdir = './out/'
  prefix = 'I3'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =  0.0075
  ecutrho =  320
  ecutwfc =  40
  ibrav = 0
  nat = 40
  ntyp = 3
  nbnd = 288
  occupations = 'smearing'
  smearing = 'mp'
/
&ELECTRONS
  conv_thr =   1.0d-09
  electron_maxstep = 80
  mixing_beta =   7.0d-01
  diagonalization = 'david'
/
ATOMIC_SPECIES
Cs     132.9054519 Cs.pbe-mt_fhi.UPF
I      126.90447   I.pbe-mt_fhi.UPF
Pb     207.2       Pb.pbe-mt_fhi.UPF
K_POINTS automatic
6 6 6 0 0 0

CELL_PARAMETERS angstrom
  12.565925722   0.000000000   0.000000000
   0.000000000  12.565925722   0.000000000
   0.000000000   0.000000000  12.565925722

ATOMIC_POSITIONS crystal
Cs            0.2499999065        0.2499999065        0.2499999065
Cs            0.7500000935        0.7500000935        0.7500000935
Cs            0.7500000935        0.7500000935        0.2499999065
Cs            0.2499999065        0.2499999065        0.7500000935
Cs            0.7500000935        0.2499999065        0.7500000935
Cs            0.2499999065        0.7500000935        0.2499999065
Cs            0.2499999065        0.7500000935        0.7500000935
Cs            0.7500000935        0.2499999065        0.2499999065
Pb            0.0000000000        0.0000000000        0.5000000000
Pb            0.5000000000        0.0000000000        0.0000000000
Pb            0.0000000000        0.5000000000        0.0000000000
Pb            0.5000000000        0.5000000000        0.5000000000
Pb            0.0000000000        0.0000000000        0.0000000000
Pb            0.5000000000        0.5000000000        0.0000000000
Pb            0.0000000000        0.5000000000        0.5000000000
Pb            0.5000000000        0.0000000000        0.5000000000
I             0.0000000000        0.0000000000        0.2499999670
I             0.0000000000        0.0000000000        0.7500000330
I             0.2499999670       -0.0000000000        0.0000000000
I             0.7500000330       -0.0000000000        0.0000000000
I             0.0000000000        0.2499999670       -0.0000000000
I             0.0000000000        0.7500000330       -0.0000000000
I             0.5000000000        0.5000000000        0.2499999467
I             0.5000000000        0.5000000000        0.7500000533
I             0.2499999467        0.5000000000        0.5000000000
I             0.7500000533        0.5000000000        0.5000000000
I             0.5000000000        0.2499999467        0.5000000000
I             0.5000000000        0.7500000533        0.5000000000
I             0.7500000593        0.5000000000        0.0000000000
I             0.2499999407        0.5000000000        0.0000000000
I            -0.0000000000        0.7500000593        0.5000000000
I            -0.0000000000        0.2499999407        0.5000000000
I             0.5000000000        0.0000000000        0.7500000593
I             0.5000000000        0.0000000000        0.2499999407
I             0.5000000000        0.7500000593        0.0000000000
I             0.5000000000        0.2499999407        0.0000000000
I             0.7500000593        0.0000000000        0.5000000000
I             0.2499999407        0.0000000000        0.5000000000
I             0.0000000000        0.5000000000        0.2499999407
I             0.0000000000        0.5000000000        0.7500000593
