! Pwscf input file created with pymatgen.py 
! Compound: MgCO3
&control
         calculation     = 'bands'
         prefix          = 'MgCO3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.9828353984381639
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =            0.6713521040029716
         celldm(5)       =            0.6713521040029716
         celldm(6)       =            0.6713521040029716
         nat             =       10
         ntyp            =        3
         ecutwfc         =       59.00000000
         ecutrho         =      386.00000000
         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
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Mg  24.3050 Mg.rel-pbe-spnl-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
284
      0.00000000       0.00000000       0.00000000 1.0 
      0.01250000       0.00000000       0.00000000 1.0 
      0.02500000       0.00000000       0.00000000 1.0 
      0.03750000      -0.00000000       0.00000000 1.0 
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      0.48387097       0.48387097       0.48387097 1.0 
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      0.43548387       0.43548387       0.43548387 1.0 
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      0.40322581       0.40322581       0.40322581 1.0 
      0.38709677       0.38709677       0.38709677 1.0 
      0.37096774       0.37096774       0.37096774 1.0 
      0.35483871       0.35483871       0.35483871 1.0 
      0.33870968       0.33870968       0.33870968 1.0 
      0.32258065       0.32258065       0.32258065 1.0 
      0.30645161       0.30645161       0.30645161 1.0 
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      0.24193548       0.24193548       0.24193548 1.0 
      0.22580645       0.22580645       0.22580645 1.0 
      0.20967742       0.20967742       0.20967742 1.0 
      0.19354839       0.19354839       0.19354839 1.0 
      0.17741935       0.17741935       0.17741935 1.0 
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      0.08064516       0.08064516       0.08064516 1.0 
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      0.01612903       0.01612903       0.01612903 1.0 
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      0.78657143       0.35671428       0.35671428 1.0 

