! Pwscf input file created with ciftopw.py 
! Compound: Cr(B3H8)2
&control
         calculation     = 'bands'
         prefix          = 'CrxB3H8x2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            8.2955191465122002
         celldm(2)       =            1.2970978176682311
         celldm(3)       =            2.0554467173903137
         celldm(4)       =           -0.2620544343642290
         celldm(5)       =           -0.0664480485987361
         celldm(6)       =           -0.3600293741226236
         nat             =       23
         ntyp            =        3
         ecutwfc         =       80.00000000
         ecutrho         =      325.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-05 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
Cr  51.9961 Cr.rel-pbe-oncvpsp.UPF 
 H   1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 
 B  10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
266
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