
&CONTROL
  calculation='nscf',
  outdir='./outdir/',
  prefix='PbS.111Pb_nlm127_scf',
  pseudo_dir='/ibrix/home6/hseeley/espresso-5.1.2/pseudo/',
  wf_collect = .true. ,
/

&SYSTEM
  ibrav=0,
  celldm(1)=8.014979096,
  nat=24,
  ntyp=2,
  ecutwfc=40 ,
  nbnd = 288 ,
  noncolin = .true. ,
  lspinorb = .true. ,
/

&ELECTRONS
/
&IONS
/
&CELL
/

CELL_PARAMETERS {alat}
   1.000000000000d0  0.000000000000d0  0.000000000000d0
  -1.000000000000d0  1.732050807569d0  0.000000000000d0
   0.000000000000d0  0.000000000000d0  9.797979000000d0

ATOMIC_SPECIES
  Pb 207.200000d0 Pb.rel-pbe-dn-kjpaw_psl.0.2.2.UPF 
  S 32.065000d0 S.rel-pbe-n-kjpaw_psl.0.1.UPF 

ATOMIC_POSITIONS {alat}
Pb      -0.500000000   0.892231699   0.887974438
S        0.000000000   0.601863122   1.194208995
S       -0.500000000   1.413869605   1.229674758
Pb       0.500000000   0.285644600   1.640518112
Pb       0.000000000   1.169064255   1.611757402
S        0.000000000   0.010823804   2.027962843
S       -0.500000000   0.843840523   2.041869132
Pb       0.000000000   0.581181279   2.436519368
Pb      -0.500000000   1.441040791   2.457622591
S        0.500000000   0.288675135   2.857738033
S        0.000000000   1.154700538   2.857738033
Pb       0.000000000   0.000000000   3.265986324
Pb      -0.500000000   0.866025404   3.265986324
S        0.000000000   0.577350269   3.674234614
S       -0.500000000   1.443375673   3.674234614
Pb       0.500000000   0.284832308   4.095465222
Pb       0.000000000   1.157038022   4.074350526
S        0.000000000   0.022183370   4.490167719
S       -0.500000000   0.855209399   4.503996884
Pb       0.000000000   0.580385802   4.891465862
Pb      -0.500000000   1.428998515   4.920233353
S        0.500000000   0.264154080   5.337732348
S        0.000000000   1.184230640   5.302306283
Pb       0.000000000  -0.026216765   5.643945872

K_POINTS {automatic}
  1 1 1 0 0 0


