! Pwscf input file created with pymatgen.py 
! Compound: BC5
&control
         calculation     = 'scf'
         prefix          = 'BC5'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            8.4187292809950005
         celldm(2)       =            1.0008978675645341
         celldm(3)       =            1.0015712682379350
         celldm(4)       =           -0.4983364301367583
         celldm(5)       =           -0.1597088974776666
         celldm(6)       =           -0.1770847403195835
         nat             =       12
         ntyp            =        2
         ecutwfc         =       43.00000000
         ecutrho         =      327.00000000
         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
 B  10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 C  12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS automatic
6 7 7 0 0 0 

