! Pwscf input file created with ciftopw.py 
! Compound: H3C5I2N
&control
         calculation     = 'bands'
         prefix          = 'H3C5I2N'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           17.3110446982376516
         celldm(2)       =            0.9881564796108578
         celldm(3)       =            0.5022751715751297
         celldm(4)       =            0.2304265359104261
         celldm(5)       =            0.2745776970409585
         celldm(6)       =            0.8724189517509856
         nat             =       11
         ntyp            =        4
         ecutwfc         =       46.00000000
         ecutrho         =      327.00000000
         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
 H   1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 
 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 C  12.0107 C.rel-pbe-n-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
365
      0.00000000       0.00000000       0.00000000 1.0 
      0.01063830      -0.00000000       0.01063830 1.0 
      0.02127660      -0.00000000       0.02127660 1.0 
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      0.84210526       0.34210526       0.50000000 1.0 
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      0.68085106       0.50000000       0.18085106 1.0 
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      0.65957447       0.50000000       0.15957447 1.0 
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      0.52127660       0.50000000       0.02127660 1.0 
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      0.50000000       0.50000000       0.00000000 1.0 
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      0.47368421       0.47368421       0.00000000 1.0 
      0.44736842       0.44736842       0.00000000 1.0 
      0.42105263       0.42105263       0.00000000 1.0 
      0.39473684       0.39473684       0.00000000 1.0 
      0.36842105       0.36842105       0.00000000 1.0 
      0.34210526       0.34210526       0.00000000 1.0 
      0.31578947       0.31578947       0.00000000 1.0 
      0.28947368       0.28947368       0.00000000 1.0 
      0.26315789       0.26315789       0.00000000 1.0 
      0.23684211       0.23684211       0.00000000 1.0 
      0.21052632       0.21052632       0.00000000 1.0 
      0.18421053       0.18421053       0.00000000 1.0 
      0.15789474       0.15789474       0.00000000 1.0 
      0.13157895       0.13157895       0.00000000 1.0 
      0.10526316       0.10526316       0.00000000 1.0 
      0.07894737       0.07894737       0.00000000 1.0 
      0.05263158       0.05263158       0.00000000 1.0 
      0.02631579       0.02631579       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
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      0.45833333       0.45833333       0.45833333 1.0 
      0.44444444       0.44444444       0.44444444 1.0 
      0.43055556       0.43055556       0.43055556 1.0 
      0.41666667       0.41666667       0.41666667 1.0 
      0.40277778       0.40277778       0.40277778 1.0 
      0.38888889       0.38888889       0.38888889 1.0 
      0.37500000       0.37500000       0.37500000 1.0 
      0.36111111       0.36111111       0.36111111 1.0 
      0.34722222       0.34722222       0.34722222 1.0 
      0.33333333       0.33333333       0.33333333 1.0 
      0.31944444       0.31944444       0.31944444 1.0 
      0.30555556       0.30555556       0.30555556 1.0 
      0.29166667       0.29166667       0.29166667 1.0 
      0.27777778       0.27777778       0.27777778 1.0 
      0.26388889       0.26388889       0.26388889 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.23611111       0.23611111       0.23611111 1.0 
      0.22222222       0.22222222       0.22222222 1.0 
      0.20833333       0.20833333       0.20833333 1.0 
      0.19444444       0.19444444       0.19444444 1.0 
      0.18055556       0.18055556       0.18055556 1.0 
      0.16666667       0.16666667       0.16666667 1.0 
      0.15277778       0.15277778       0.15277778 1.0 
      0.13888889       0.13888889       0.13888889 1.0 
      0.12500000       0.12500000       0.12500000 1.0 
      0.11111111       0.11111111       0.11111111 1.0 
      0.09722222       0.09722222       0.09722222 1.0 
      0.08333333       0.08333333       0.08333333 1.0 
      0.06944444       0.06944444       0.06944444 1.0 
      0.05555556       0.05555556       0.05555556 1.0 
      0.04166667       0.04166667       0.04166667 1.0 
      0.02777778       0.02777778       0.02777778 1.0 
      0.01388889       0.01388889       0.01388889 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

