! Pwscf input file created with pymatgen.py 
! Compound: BaTiO3
&control
         calculation     = 'bands'
         prefix          = 'BaTiO3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            7.5230290626369065
         celldm(2)       =            1.0000000000000002
         celldm(3)       =            1.0071298830847391
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =           -0.0030550550384463
         nat             =        5
         ntyp            =        3
         ecutwfc         =       52.00000000
         ecutrho         =      576.00000000
         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
Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ti  47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
478
      0.00000000       0.00000000       0.00000000 1.0 
      0.00890138       0.00890138       0.00000000 1.0 
      0.01780275       0.01780275       0.00000000 1.0 
      0.02670413       0.02670413       0.00000000 1.0 
      0.03560551       0.03560551       0.00000000 1.0 
      0.04450689       0.04450689       0.00000000 1.0 
      0.05340826       0.05340826       0.00000000 1.0 
      0.06230964       0.06230964       0.00000000 1.0 
      0.07121102       0.07121102       0.00000000 1.0 
      0.08011240       0.08011240       0.00000000 1.0 
      0.08901377       0.08901377       0.00000000 1.0 
      0.09791515       0.09791515       0.00000000 1.0 
      0.10681653       0.10681653       0.00000000 1.0 
      0.11571790       0.11571790       0.00000000 1.0 
      0.12461928       0.12461928       0.00000000 1.0 
      0.13352066       0.13352066       0.00000000 1.0 
      0.14242204       0.14242204       0.00000000 1.0 
      0.15132341       0.15132341       0.00000000 1.0 
      0.16022479       0.16022479       0.00000000 1.0 
      0.16912617       0.16912617       0.00000000 1.0 
      0.17802754       0.17802754       0.00000000 1.0 
      0.18692892       0.18692892       0.00000000 1.0 
      0.19583030       0.19583030       0.00000000 1.0 
      0.20473168       0.20473168       0.00000000 1.0 
      0.21363305       0.21363305       0.00000000 1.0 
      0.22253443       0.22253443       0.00000000 1.0 
      0.23143581       0.23143581       0.00000000 1.0 
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      0.26704132       0.26704132       0.00000000 1.0 
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      0.37385784       0.37385784       0.00000000 1.0 
      0.38275922       0.38275922       0.00000000 1.0 
      0.39166060       0.39166060       0.00000000 1.0 
      0.40056198       0.40056198       0.00000000 1.0 
      0.40946335       0.40946335       0.00000000 1.0 
      0.41836473       0.41836473       0.00000000 1.0 
      0.42726611       0.42726611       0.00000000 1.0 
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      0.48067437       0.48067437       0.00000000 1.0 
      0.48957575       0.48957575       0.00000000 1.0 
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      0.48601520       0.49851520       0.00000000 1.0 
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      0.41124363       0.49874363       0.00000000 1.0 
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      0.01246193       0.49996193       0.00000000 1.0 
     -0.00000000       0.50000000       0.00000000 1.0 
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     -0.00000000       0.50000000       0.08750000 1.0 
     -0.00000000       0.50000000       0.10000000 1.0 
     -0.00000000       0.50000000       0.11250000 1.0 
     -0.00000000       0.50000000       0.12500000 1.0 
     -0.00000000       0.50000000       0.13750000 1.0 
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     -0.00000000       0.50000000       0.16250000 1.0 
     -0.00000000       0.50000000       0.17500000 1.0 
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     -0.00000000       0.50000000       0.20000000 1.0 
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     -0.00000000       0.50000000       0.22500000 1.0 
     -0.00000000       0.50000000       0.23750000 1.0 
     -0.00000000       0.50000000       0.25000000 1.0 
     -0.00000000       0.50000000       0.26250000 1.0 
     -0.00000000       0.50000000       0.27500000 1.0 
     -0.00000000       0.50000000       0.28750000 1.0 
     -0.00000000       0.50000000       0.30000000 1.0 
     -0.00000000       0.50000000       0.31250000 1.0 
     -0.00000000       0.50000000       0.32500000 1.0 
     -0.00000000       0.50000000       0.33750000 1.0 
     -0.00000000       0.50000000       0.35000000 1.0 
     -0.00000000       0.50000000       0.36250000 1.0 
     -0.00000000       0.50000000       0.37500000 1.0 
     -0.00000000       0.50000000       0.38750000 1.0 
     -0.00000000       0.50000000       0.40000000 1.0 
     -0.00000000       0.50000000       0.41250000 1.0 
     -0.00000000       0.50000000       0.42500000 1.0 
     -0.00000000       0.50000000       0.43750000 1.0 
     -0.00000000       0.50000000       0.45000000 1.0 
     -0.00000000       0.50000000       0.46250000 1.0 
     -0.00000000       0.50000000       0.47500000 1.0 
     -0.00000000       0.50000000       0.48750000 1.0 
     -0.00000000       0.50000000       0.50000000 1.0 
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      0.01246193       0.49996193       0.50000000 1.0 
      0.02492386       0.49992386       0.50000000 1.0 
      0.03738578       0.49988578       0.50000000 1.0 
      0.04984771       0.49984771       0.50000000 1.0 
      0.06230964       0.49980964       0.50000000 1.0 
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      0.08723350       0.49973350       0.50000000 1.0 
      0.09969542       0.49969542       0.50000000 1.0 
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      0.19939085       0.49939085       0.50000000 1.0 
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      0.22431471       0.49931471       0.50000000 1.0 
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      0.41836473       0.41836473       0.50000000 1.0 
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