! Pwscf input file created with ciftopw.py 
! Compound: BaCa(CO3)2
&control
         calculation     = 'bands'
         prefix          = 'BaCaxCO3x2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            9.8643696625799997
         celldm(2)       =            1.2605363984674329
         celldm(3)       =            1.5613026819923372
         celldm(4)       =            0.2806667089207877
         celldm(5)       =            0.0000000000000001
         celldm(6)       =            0.0000000000000001
         nat             =       20
         ntyp            =        4
         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 
Ba 137.3270 Ba.rel-pbe-spn-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
232
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.02380952 1.0 
      0.00000000       0.00000000       0.04761905 1.0 
      0.00000000       0.00000000       0.07142857 1.0 
      0.00000000       0.00000000       0.09523810 1.0 
      0.00000000       0.00000000       0.11904762 1.0 
      0.00000000       0.00000000       0.14285714 1.0 
      0.00000000       0.00000000       0.16666667 1.0 
      0.00000000       0.00000000       0.19047619 1.0 
      0.00000000       0.00000000       0.21428571 1.0 
      0.00000000       0.00000000       0.23809524 1.0 
      0.00000000       0.00000000       0.26190476 1.0 
      0.00000000       0.00000000       0.28571429 1.0 
      0.00000000       0.00000000       0.30952381 1.0 
      0.00000000       0.00000000       0.33333333 1.0 
      0.00000000       0.00000000       0.35714286 1.0 
      0.00000000       0.00000000       0.38095238 1.0 
      0.00000000       0.00000000       0.40476190 1.0 
      0.00000000       0.00000000       0.42857143 1.0 
      0.00000000       0.00000000       0.45238095 1.0 
      0.00000000       0.00000000       0.47619048 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.01998890       0.50694883 1.0 
      0.00000000       0.03997779       0.51389765 1.0 
      0.00000000       0.05996669       0.52084648 1.0 
      0.00000000       0.07995558       0.52779530 1.0 
      0.00000000       0.09994448       0.53474413 1.0 
      0.00000000       0.11993338       0.54169295 1.0 
      0.00000000       0.13992227       0.54864178 1.0 
      0.00000000       0.15991117       0.55559061 1.0 
      0.00000000       0.17990006       0.56253943 1.0 
      0.00000000       0.19988896       0.56948826 1.0 
      0.00000000       0.21987786       0.57643708 1.0 
      0.00000000       0.23986675       0.58338591 1.0 
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      0.00000000       0.41976682       0.64592534 1.0 
      0.00000000       0.42979596       0.62768467 1.0 
      0.00000000       0.43982511       0.60944401 1.0 
      0.00000000       0.44985426       0.59120334 1.0 
      0.00000000       0.45988341       0.57296267 1.0 
      0.00000000       0.46991256       0.55472200 1.0 
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      0.04838710       0.50000000       0.50000000 1.0 
      0.06451613       0.50000000       0.50000000 1.0 
      0.08064516       0.50000000       0.50000000 1.0 
      0.09677419       0.50000000       0.50000000 1.0 
      0.11290323       0.50000000       0.50000000 1.0 
      0.12903226       0.50000000       0.50000000 1.0 
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      0.17741935       0.50000000       0.50000000 1.0 
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      0.22580645       0.50000000       0.50000000 1.0 
      0.24193548       0.50000000       0.50000000 1.0 
      0.25806452       0.50000000       0.50000000 1.0 
      0.27419355       0.50000000       0.50000000 1.0 
      0.29032258       0.50000000       0.50000000 1.0 
      0.30645161       0.50000000       0.50000000 1.0 
      0.32258065       0.50000000       0.50000000 1.0 
      0.33870968       0.50000000       0.50000000 1.0 
      0.35483871       0.50000000       0.50000000 1.0 
      0.37096774       0.50000000       0.50000000 1.0 
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      0.40322581       0.50000000       0.50000000 1.0 
      0.41935484       0.50000000       0.50000000 1.0 
      0.43548387       0.50000000       0.50000000 1.0 
      0.45161290       0.50000000       0.50000000 1.0 
      0.46774194       0.50000000       0.50000000 1.0 
      0.48387097       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.51002915       0.48175933 1.0 
      0.50000000       0.52005830       0.46351866 1.0 
      0.50000000       0.53008744       0.44527800 1.0 
      0.50000000       0.54011659       0.42703733 1.0 
      0.50000000       0.55014574       0.40879666 1.0 
      0.50000000       0.56017489       0.39055599 1.0 
      0.50000000       0.57020404       0.37231533 1.0 
      0.50000000       0.58023318       0.35407466 1.0 
      0.50000000       0.58023318       0.35407466 1.0 
      0.50000000       0.57450224       0.32878361 1.0 
      0.50000000       0.56877130       0.30349256 1.0 
      0.50000000       0.56304036       0.27820152 1.0 
      0.50000000       0.55730942       0.25291047 1.0 
      0.50000000       0.55157848       0.22761942 1.0 
      0.50000000       0.54584753       0.20232838 1.0 
      0.50000000       0.54011659       0.17703733 1.0 
      0.50000000       0.53438565       0.15174628 1.0 
      0.50000000       0.52865471       0.12645524 1.0 
      0.50000000       0.52292377       0.10116419 1.0 
      0.50000000       0.51719283       0.07587314 1.0 
      0.50000000       0.51146188       0.05058209 1.0 
      0.50000000       0.50573094       0.02529105 1.0 
      0.50000000       0.50000000      -0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.48387097       0.50000000       0.00000000 1.0 
      0.46774194       0.50000000       0.00000000 1.0 
      0.45161290       0.50000000       0.00000000 1.0 
      0.43548387       0.50000000       0.00000000 1.0 
      0.41935484       0.50000000       0.00000000 1.0 
      0.40322581       0.50000000       0.00000000 1.0 
      0.38709677       0.50000000       0.00000000 1.0 
      0.37096774       0.50000000       0.00000000 1.0 
      0.35483871       0.50000000       0.00000000 1.0 
      0.33870968       0.50000000       0.00000000 1.0 
      0.32258065       0.50000000       0.00000000 1.0 
      0.30645161       0.50000000       0.00000000 1.0 
      0.29032258       0.50000000       0.00000000 1.0 
      0.27419355       0.50000000       0.00000000 1.0 
      0.25806452       0.50000000       0.00000000 1.0 
      0.24193548       0.50000000       0.00000000 1.0 
      0.22580645       0.50000000       0.00000000 1.0 
      0.20967742       0.50000000       0.00000000 1.0 
      0.19354839       0.50000000       0.00000000 1.0 
      0.17741935       0.50000000       0.00000000 1.0 
      0.16129032       0.50000000       0.00000000 1.0 
      0.14516129       0.50000000       0.00000000 1.0 
      0.12903226       0.50000000       0.00000000 1.0 
      0.11290323       0.50000000       0.00000000 1.0 
      0.09677419       0.50000000       0.00000000 1.0 
      0.08064516       0.50000000       0.00000000 1.0 
      0.06451613       0.50000000       0.00000000 1.0 
      0.04838710       0.50000000       0.00000000 1.0 
      0.03225806       0.50000000       0.00000000 1.0 
      0.01612903       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50573094       0.02529105 1.0 
      0.00000000       0.51146188       0.05058209 1.0 
      0.00000000       0.51719283       0.07587314 1.0 
      0.00000000       0.52292377       0.10116419 1.0 
      0.00000000       0.52865471       0.12645524 1.0 
      0.00000000       0.53438565       0.15174628 1.0 
      0.00000000       0.54011659       0.17703733 1.0 
      0.00000000       0.54584753       0.20232838 1.0 
      0.00000000       0.55157848       0.22761942 1.0 
      0.00000000       0.55730942       0.25291047 1.0 
      0.00000000       0.56304036       0.27820152 1.0 
      0.00000000       0.56877130       0.30349256 1.0 
      0.00000000       0.57450224       0.32878361 1.0 
      0.00000000       0.58023318       0.35407466 1.0 
      0.50000000       0.41976682       0.64592534 1.0 
      0.50000000       0.39977792       0.63897652 1.0 
      0.50000000       0.37978902       0.63202769 1.0 
      0.50000000       0.35980013       0.62507886 1.0 
      0.50000000       0.33981123       0.61813004 1.0 
      0.50000000       0.31982234       0.61118121 1.0 
      0.50000000       0.29983344       0.60423239 1.0 
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      0.50000000       0.25985565       0.59033474 1.0 
      0.50000000       0.23986675       0.58338591 1.0 
      0.50000000       0.21987786       0.57643708 1.0 
      0.50000000       0.19988896       0.56948826 1.0 
      0.50000000       0.17990006       0.56253943 1.0 
      0.50000000       0.15991117       0.55559061 1.0 
      0.50000000       0.13992227       0.54864178 1.0 
      0.50000000       0.11993338       0.54169295 1.0 
      0.50000000       0.09994448       0.53474413 1.0 
      0.50000000       0.07995558       0.52779530 1.0 
      0.50000000       0.05996669       0.52084648 1.0 
      0.50000000       0.03997779       0.51389765 1.0 
      0.50000000       0.01998890       0.50694883 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
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      0.50000000       0.00000000       0.45238095 1.0 
      0.50000000       0.00000000       0.42857143 1.0 
      0.50000000       0.00000000       0.40476190 1.0 
      0.50000000       0.00000000       0.38095238 1.0 
      0.50000000       0.00000000       0.35714286 1.0 
      0.50000000       0.00000000       0.33333333 1.0 
      0.50000000       0.00000000       0.30952381 1.0 
      0.50000000       0.00000000       0.28571429 1.0 
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      0.50000000       0.00000000       0.23809524 1.0 
      0.50000000       0.00000000       0.21428571 1.0 
      0.50000000       0.00000000       0.19047619 1.0 
      0.50000000       0.00000000       0.16666667 1.0 
      0.50000000       0.00000000       0.14285714 1.0 
      0.50000000       0.00000000       0.11904762 1.0 
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      0.01612903       0.00000000       0.50000000 1.0 
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      0.11290323       0.00000000       0.50000000 1.0 
      0.12903226       0.00000000       0.50000000 1.0 
      0.14516129       0.00000000       0.50000000 1.0 
      0.16129032       0.00000000       0.50000000 1.0 
      0.17741935       0.00000000       0.50000000 1.0 
      0.19354839       0.00000000       0.50000000 1.0 
      0.20967742       0.00000000       0.50000000 1.0 
      0.22580645       0.00000000       0.50000000 1.0 
      0.24193548       0.00000000       0.50000000 1.0 
      0.25806452       0.00000000       0.50000000 1.0 
      0.27419355       0.00000000       0.50000000 1.0 
      0.29032258       0.00000000       0.50000000 1.0 
      0.30645161       0.00000000       0.50000000 1.0 
      0.32258065       0.00000000       0.50000000 1.0 
      0.33870968       0.00000000       0.50000000 1.0 
      0.35483871       0.00000000       0.50000000 1.0 
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      0.46774194       0.00000000       0.50000000 1.0 
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      0.50000000       0.00000000       0.50000000 1.0 

