&CONTROL
  calculation = 'scf'
  !etot_conv_thr =   4.0000000000d-04
  !forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'Br0.1'
  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 = 4
 ! occupations = 'smearing'
 ! smearing = 'mp'
/
&ELECTRONS
  conv_thr =   8.0000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
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
Br     79.904      Br.pbe-mt_fhi.UPF
ATOMIC_POSITIONS (crystal)
Cs            0.2500009557        0.2553117423        0.2500102100
Cs            0.2500009557        0.2553117423        0.7499897900
Cs            0.2500009557        0.7446882577        0.2500102100
Cs            0.2500009557        0.7446882577        0.7499897900
Cs            0.7499915686        0.2498284692        0.2500129689
Cs            0.7499915686        0.2498284692        0.7499870311
Cs            0.7499915686        0.7501715308        0.2500129689
Cs            0.7499915686        0.7501715308        0.7499870311
Pb            0.0000001638        0.0000000000        0.0000000000
Pb            0.0000004306        0.0000000000        0.5000000000
Pb           -0.0098795193        0.5000000000        0.0000000000
Pb           -0.0098636335        0.5000000000        0.5000000000
Pb            0.4999987679        0.0000000000        0.0000000000
Pb            0.4999906660        0.0000000000        0.5000000000
Pb            0.5098997746        0.5000000000        0.0000000000
Pb            0.5099062616        0.5000000000        0.5000000000
I             0.0000442662        0.0000000000        0.2500008631
I             0.0000442662        0.0000000000        0.7499991369
I            -0.0131224406        0.5000000000        0.2500009999
I            -0.0131224406        0.5000000000        0.7499990001
I             0.4999481059        0.0000000000        0.2500008281
I             0.4999481059        0.0000000000        0.7499991719
I             0.5131171842        0.5000000000        0.2500008292
I             0.5131171842        0.5000000000        0.7499991708
I            -0.0063658684        0.2504626566        0.0000000000
I            -0.0063661042        0.2504626469        0.5000000000
I            -0.0063658684        0.7495373434        0.0000000000
I            -0.0063661042        0.7495373531        0.5000000000
I             0.5063606880        0.2504626235        0.0000000000
I             0.5063606702        0.2504626414        0.5000000000
I             0.5063606880        0.7495373765        0.0000000000
I             0.5063606702        0.7495373586        0.5000000000
I             0.2499985897        0.0000000000        0.0000000000
I             0.2499952568        0.0000000000        0.5000000000
I             0.2500076311        0.5000000000        0.0000000000
I             0.2500120173        0.5000000000        0.5000000000
I             0.7499981154        0.0000000000        0.0000000000
I             0.7499948731        0.0000000000        0.5000000000
Br            0.7500055421        0.5000000000        0.0000000000
Br            0.7500119627        0.5000000000        0.5000000000

K_POINTS automatic
4 4 4 0 0 0
CELL_PARAMETERS (angstrom)
  12.499621783   0.000000000   0.000000000
   0.000000000  12.689788901   0.000000000
   0.000000000   0.000000000  12.689870098

