! Pwscf input file created with ciftopw.py 
! Compound: Sc5NCl8
&control
         calculation     = 'bands'
         prefix          = 'Sc5NCl8'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           17.1962092873021639
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.3285943910836369
         celldm(4)       =            0.6321402855013499
         celldm(5)       =            0.6321402855013499
         celldm(6)       =            0.9238830696177281
         nat             =       14
         ntyp            =        3
         ecutwfc         =       51.00000000
         ecutrho         =      402.00000000
         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
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Sc  44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
 N  14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
341
      0.00000000       0.00000000       0.00000000 1.0 
      0.02083333       0.02083333       0.00000000 1.0 
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      0.12500000       0.12500000       0.00000000 1.0 
      0.14583333       0.14583333       0.00000000 1.0 
      0.16666667       0.16666667       0.00000000 1.0 
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      0.20833333       0.20833333       0.00000000 1.0 
      0.22916667       0.22916667       0.00000000 1.0 
      0.25000000       0.25000000       0.00000000 1.0 
      0.27083333       0.27083333       0.00000000 1.0 
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      0.00000000       0.00000000       0.00000000 1.0 

