! Pwscf input file created with ciftopw.py 
! Compound: LiBIr
&control
         calculation     = 'scf'
         prefix          = 'LiBIr'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           13.1377711182876773
         celldm(2)       =            0.8718083543643860
         celldm(3)       =            0.7917727639392590
         celldm(4)       =            0.2802900403243463
         celldm(5)       =            0.5474135651393635
         celldm(6)       =            0.6498823344321322
         nat             =       12
         ntyp            =        3
         ecutwfc         =      103.00000000
         ecutrho         =      412.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        7.00000000e-01    
   /
ATOMIC_SPECIES
Li   6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF 
 B  10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS automatic
5 5 5 0 0 0