&CONTROL
  calculation = 'scf'
!  etot_conv_thr =   4.0000000000d-04
!  forc_conv_thr =   1.0000000000d-04
  outdir = './out1/'
  prefix = 'I3'
  pseudo_dir = '../pseudo/'
!  tprnfor = .true.
!  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
!  degauss =   2.0000000000d-02
  ecutrho =   3.2000000000d+02
  ecutwfc =   4.0000000000d+01
  ibrav = 0
  nat = 40
  nbnd = 288
!  nosym = .false.
  ntyp = 3
!  occupations = 'smearing'
!  smearing = 'mp'
/
&ELECTRONS
  conv_thr =   8.0d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&IONS
/
&CELL
/
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

ATOMIC_POSITIONS (crystal)
Cs            0.2500006131        0.2500006131        0.2500006131
Cs            0.2500006131        0.2500006131        0.7499993869
Cs            0.2500006131        0.7499993869        0.2500006131
Cs            0.2500006131        0.7499993869        0.7499993869
Cs            0.7499993869        0.2500006131        0.2500006131
Cs            0.7499993869        0.2500006131        0.7499993869
Cs            0.7499993869        0.7499993869        0.2500006131
Cs            0.7499993869        0.7499993869        0.7499993869
Pb            0.0000000000        0.0000000000        0.0000000000
Pb            0.0000000000        0.0000000000        0.5000000000
Pb            0.0000000000        0.5000000000        0.0000000000
Pb            0.0000000000        0.5000000000        0.5000000000
Pb            0.5000000000        0.0000000000        0.0000000000
Pb            0.5000000000        0.0000000000        0.5000000000
Pb            0.5000000000        0.5000000000        0.0000000000
Pb            0.5000000000        0.5000000000        0.5000000000
I             0.0000000000       -0.0000000000        0.2499999061
I             0.0000000000       -0.0000000000        0.7500000939
I             0.0000000000        0.5000000000        0.2499999242
I             0.0000000000        0.5000000000        0.7500000758
I             0.5000000000       -0.0000000000        0.2499999242
I             0.5000000000       -0.0000000000        0.7500000758
I             0.5000000000        0.5000000000        0.2499999525
I             0.5000000000        0.5000000000        0.7500000475
I            -0.0000000000        0.2499999061       -0.0000000000
I             0.0000000000        0.2499999242        0.5000000000
I             0.0000000000        0.7500000939       -0.0000000000
I            -0.0000000000        0.7500000758        0.5000000000
I             0.5000000000        0.2499999242        0.0000000000
I             0.5000000000        0.2499999525        0.5000000000
I             0.5000000000        0.7500000758        0.0000000000
I             0.5000000000        0.7500000475        0.5000000000
I             0.2499999061        0.0000000000        0.0000000000
I             0.2499999242       -0.0000000000        0.5000000000
I             0.2499999242        0.5000000000        0.0000000000
I             0.2499999525        0.5000000000        0.5000000000
I             0.7500000939       -0.0000000000        0.0000000000
I             0.7500000758        0.0000000000        0.5000000000
I             0.7500000758        0.5000000000        0.0000000000
I             0.7500000475        0.5000000000        0.5000000000
K_POINTS automatic
4 4 4 0 0 0
CELL_PARAMETERS (angstrom)
  12.687000030   0.000000000   0.000000000
   0.000000000  12.687000030   0.000000000
   0.000000000   0.000000000  12.687000030
