! Pwscf input file created with pymatgen.py 
! Compound: NbBr5
&control
         calculation     = 'scf'
         prefix          = 'NbBr5'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.2093306423300998
         celldm(2)       =            1.0882075252673775
         celldm(3)       =            1.4833846677707438
         celldm(4)       =           -0.3229265025006578
         celldm(5)       =           -0.0155328056799650
         celldm(6)       =           -0.4408793407386585
         nat             =       12
         ntyp            =        2
         ecutwfc         =       50.00000000
         ecutrho         =      267.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Nb  92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Br  79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS automatic
5 5 3 0 0 0