! Pwscf input file created with ciftopw.py 
! Compound: CaCO3
&control
         calculation     = 'bands'
         prefix          = 'CaCO3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            9.4002529596816000
         celldm(2)       =            1.1720006432936636
         celldm(3)       =            1.6169186233515600
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =            0.0000000000000001
         nat             =       20
         ntyp            =        3
         ecutwfc         =       47.00000000
         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
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ca  40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
 C  12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
328
      0.00000000       0.00000000       0.00000000 1.0 
      0.01562500       0.00000000       0.00000000 1.0 
      0.03125000       0.00000000       0.00000000 1.0 
      0.04687500      -0.00000000       0.00000000 1.0 
      0.06250000       0.00000000       0.00000000 1.0 
      0.07812500       0.00000000       0.00000000 1.0 
      0.09375000      -0.00000000       0.00000000 1.0 
      0.10937500       0.00000000       0.00000000 1.0 
      0.12500000       0.00000000       0.00000000 1.0 
      0.14062500       0.00000000       0.00000000 1.0 
      0.15625000       0.00000000       0.00000000 1.0 
      0.17187500       0.00000000       0.00000000 1.0 
      0.18750000      -0.00000000       0.00000000 1.0 
      0.20312500       0.00000000       0.00000000 1.0 
      0.21875000       0.00000000       0.00000000 1.0 
      0.23437500       0.00000000       0.00000000 1.0 
      0.25000000       0.00000000       0.00000000 1.0 
      0.26562500       0.00000000       0.00000000 1.0 
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      0.31250000       0.00000000       0.00000000 1.0 
      0.32812500       0.00000000       0.00000000 1.0 
      0.34375000       0.00000000       0.00000000 1.0 
      0.35937500       0.00000000       0.00000000 1.0 
      0.37500000      -0.00000000       0.00000000 1.0 
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      0.40625000       0.00000000       0.00000000 1.0 
      0.42187500       0.00000000       0.00000000 1.0 
      0.43750000       0.00000000       0.00000000 1.0 
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      0.50000000       0.01851852       0.00000000 1.0 
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      0.50000000       0.33333333       0.00000000 1.0 
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      0.50000000       0.37037037       0.00000000 1.0 
      0.50000000       0.38888889       0.00000000 1.0 
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      0.46875000       0.50000000       0.00000000 1.0 
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      0.43750000       0.50000000       0.00000000 1.0 
      0.42187500       0.50000000       0.00000000 1.0 
      0.40625000       0.50000000       0.00000000 1.0 
      0.39062500       0.50000000       0.00000000 1.0 
      0.37500000       0.50000000       0.00000000 1.0 
      0.35937500       0.50000000       0.00000000 1.0 
      0.34375000       0.50000000       0.00000000 1.0 
      0.32812500       0.50000000       0.00000000 1.0 
      0.31250000       0.50000000       0.00000000 1.0 
      0.29687500       0.50000000       0.00000000 1.0 
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      0.26562500       0.50000000       0.00000000 1.0 
      0.25000000       0.50000000       0.00000000 1.0 
      0.23437500       0.50000000       0.00000000 1.0 
      0.21875000       0.50000000       0.00000000 1.0 
      0.20312500       0.50000000       0.00000000 1.0 
      0.18750000       0.50000000       0.00000000 1.0 
      0.17187500       0.50000000       0.00000000 1.0 
      0.15625000       0.50000000       0.00000000 1.0 
      0.14062500       0.50000000       0.00000000 1.0 
      0.12500000       0.50000000       0.00000000 1.0 
      0.10937500       0.50000000       0.00000000 1.0 
      0.09375000       0.50000000       0.00000000 1.0 
      0.07812500       0.50000000       0.00000000 1.0 
      0.06250000       0.50000000       0.00000000 1.0 
      0.04687500       0.50000000       0.00000000 1.0 
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      0.00000000       0.44444444       0.00000000 1.0 
      0.00000000       0.42592593       0.00000000 1.0 
      0.00000000       0.40740741       0.00000000 1.0 
      0.00000000       0.38888889       0.00000000 1.0 
      0.00000000       0.37037037       0.00000000 1.0 
      0.00000000       0.35185185       0.00000000 1.0 
      0.00000000       0.33333333       0.00000000 1.0 
      0.00000000       0.31481481       0.00000000 1.0 
      0.00000000       0.29629630       0.00000000 1.0 
      0.00000000       0.27777778       0.00000000 1.0 
      0.00000000       0.25925926       0.00000000 1.0 
      0.00000000       0.24074074       0.00000000 1.0 
      0.00000000       0.22222222       0.00000000 1.0 
      0.00000000       0.20370370       0.00000000 1.0 
      0.00000000       0.18518519       0.00000000 1.0 
      0.00000000       0.16666667       0.00000000 1.0 
      0.00000000       0.14814815       0.00000000 1.0 
      0.00000000       0.12962963       0.00000000 1.0 
      0.00000000       0.11111111       0.00000000 1.0 
      0.00000000       0.09259259       0.00000000 1.0 
      0.00000000       0.07407407       0.00000000 1.0 
      0.00000000       0.05555556       0.00000000 1.0 
      0.00000000       0.03703704       0.00000000 1.0 
      0.00000000       0.01851852       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.02500000 1.0 
      0.00000000       0.00000000       0.05000000 1.0 
     -0.00000000      -0.00000000       0.07500000 1.0 
      0.00000000       0.00000000       0.10000000 1.0 
     -0.00000000       0.00000000       0.12500000 1.0 
     -0.00000000      -0.00000000       0.15000000 1.0 
     -0.00000000      -0.00000000       0.17500000 1.0 
      0.00000000       0.00000000       0.20000000 1.0 
     -0.00000000      -0.00000000       0.22500000 1.0 
     -0.00000000       0.00000000       0.25000000 1.0 
     -0.00000000      -0.00000000       0.27500000 1.0 
     -0.00000000      -0.00000000       0.30000000 1.0 
      0.00000000      -0.00000000       0.32500000 1.0 
     -0.00000000      -0.00000000       0.35000000 1.0 
      0.00000000      -0.00000000       0.37500000 1.0 
      0.00000000       0.00000000       0.40000000 1.0 
     -0.00000000      -0.00000000       0.42500000 1.0 
     -0.00000000      -0.00000000       0.45000000 1.0 
     -0.00000000      -0.00000000       0.47500000 1.0 
     -0.00000000       0.00000000       0.50000000 1.0 
     -0.00000000       0.00000000       0.50000000 1.0 
      0.01562500       0.00000000       0.50000000 1.0 
      0.03125000       0.00000000       0.50000000 1.0 
      0.04687500       0.00000000       0.50000000 1.0 
      0.06250000      -0.00000000       0.50000000 1.0 
      0.07812500       0.00000000       0.50000000 1.0 
      0.09375000      -0.00000000       0.50000000 1.0 
      0.10937500       0.00000000       0.50000000 1.0 
      0.12500000       0.00000000       0.50000000 1.0 
      0.14062500       0.00000000       0.50000000 1.0 
      0.15625000       0.00000000       0.50000000 1.0 
      0.17187500       0.00000000       0.50000000 1.0 
      0.18750000      -0.00000000       0.50000000 1.0 
      0.20312500       0.00000000       0.50000000 1.0 
      0.21875000       0.00000000       0.50000000 1.0 
      0.23437500       0.00000000       0.50000000 1.0 
      0.25000000      -0.00000000       0.50000000 1.0 
      0.26562500       0.00000000       0.50000000 1.0 
      0.28125000       0.00000000       0.50000000 1.0 
      0.29687500      -0.00000000       0.50000000 1.0 
      0.31250000       0.00000000       0.50000000 1.0 
      0.32812500       0.00000000       0.50000000 1.0 
      0.34375000       0.00000000       0.50000000 1.0 
      0.35937500       0.00000000       0.50000000 1.0 
      0.37500000      -0.00000000       0.50000000 1.0 
      0.39062500       0.00000000       0.50000000 1.0 
      0.40625000       0.00000000       0.50000000 1.0 
      0.42187500      -0.00000000       0.50000000 1.0 
      0.43750000       0.00000000       0.50000000 1.0 
      0.45312500       0.00000000       0.50000000 1.0 
      0.46875000       0.00000000       0.50000000 1.0 
      0.48437500       0.00000000       0.50000000 1.0 
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      0.50000000       0.05555556       0.50000000 1.0 
      0.50000000       0.07407407       0.50000000 1.0 
      0.50000000       0.09259259       0.50000000 1.0 
      0.50000000       0.11111111       0.50000000 1.0 
      0.50000000       0.12962963       0.50000000 1.0 
      0.50000000       0.14814815       0.50000000 1.0 
      0.50000000       0.16666667       0.50000000 1.0 
      0.50000000       0.18518519       0.50000000 1.0 
      0.50000000       0.20370370       0.50000000 1.0 
      0.50000000       0.22222222       0.50000000 1.0 
      0.50000000       0.24074074       0.50000000 1.0 
      0.50000000       0.25925926       0.50000000 1.0 
      0.50000000       0.27777778       0.50000000 1.0 
      0.50000000       0.29629630       0.50000000 1.0 
      0.50000000       0.31481481       0.50000000 1.0 
      0.50000000       0.33333333       0.50000000 1.0 
      0.50000000       0.35185185       0.50000000 1.0 
      0.50000000       0.37037037       0.50000000 1.0 
      0.50000000       0.38888889       0.50000000 1.0 
      0.50000000       0.40740741       0.50000000 1.0 
      0.50000000       0.42592593       0.50000000 1.0 
      0.50000000       0.44444444       0.50000000 1.0 
      0.50000000       0.46296296       0.50000000 1.0 
      0.50000000       0.48148148       0.50000000 1.0 
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      0.50000000       0.50000000       0.50000000 1.0 
      0.48437500       0.50000000       0.50000000 1.0 
      0.46875000       0.50000000       0.50000000 1.0 
      0.45312500       0.50000000       0.50000000 1.0 
      0.43750000       0.50000000       0.50000000 1.0 
      0.42187500       0.50000000       0.50000000 1.0 
      0.40625000       0.50000000       0.50000000 1.0 
      0.39062500       0.50000000       0.50000000 1.0 
      0.37500000       0.50000000       0.50000000 1.0 
      0.35937500       0.50000000       0.50000000 1.0 
      0.34375000       0.50000000       0.50000000 1.0 
      0.32812500       0.50000000       0.50000000 1.0 
      0.31250000       0.50000000       0.50000000 1.0 
      0.29687500       0.50000000       0.50000000 1.0 
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      0.23437500       0.50000000       0.50000000 1.0 
      0.21875000       0.50000000       0.50000000 1.0 
      0.20312500       0.50000000       0.50000000 1.0 
      0.18750000       0.50000000       0.50000000 1.0 
      0.17187500       0.50000000       0.50000000 1.0 
      0.15625000       0.50000000       0.50000000 1.0 
      0.14062500       0.50000000       0.50000000 1.0 
      0.12500000       0.50000000       0.50000000 1.0 
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      0.09375000       0.50000000       0.50000000 1.0 
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     -0.00000000       0.37037037       0.50000000 1.0 
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     -0.00000000       0.31481481       0.50000000 1.0 
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     -0.00000000       0.25925926       0.50000000 1.0 
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     -0.00000000       0.12962963       0.50000000 1.0 
     -0.00000000       0.11111111       0.50000000 1.0 
     -0.00000000       0.09259259       0.50000000 1.0 
     -0.00000000       0.07407407       0.50000000 1.0 
     -0.00000000       0.05555556       0.50000000 1.0 
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      0.50000000       0.50000000       0.47500000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 

