! Pwscf input file created with pymatgen.py 
! Compound: FeCuSe2
&control
         calculation     = 'bands'
         prefix          = 'FeCuSe2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.4397912262304988
         celldm(2)       =            1.0009955652095213
         celldm(3)       =            1.0009955652095213
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =            0.0000000000000001
         nat             =        8
         ntyp            =        3
         ecutwfc         =       46.00000000
         ecutrho         =      238.00000000
         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
Fe  55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Se  78.9600 Se_MT_PBE.UPF 
Cu  63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
360
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