! Pwscf input file created with ciftopw.py 
! Compound: NaCr2In(H2O5)2
&control
         calculation     = 'bands'
         prefix          = 'NaCr2InxH2O5x2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           11.4309121292967628
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.2393827875925225
         celldm(4)       =            0.3579983955839136
         celldm(5)       =            0.3579983955839136
         celldm(6)       =            0.5765049425538585
         nat             =       18
         ntyp            =        5
         ecutwfc         =       80.00000000
         ecutrho         =      324.00000000
         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
Cr  51.9961 Cr.rel-pbe-oncvpsp.UPF 
In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 
Na  22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF 
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 H   1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
277
      0.00000000       0.00000000       0.00000000 1.0 
      0.01562500       0.01562500       0.00000000 1.0 
      0.03125000       0.03125000       0.00000000 1.0 
      0.04687500       0.04687500       0.00000000 1.0 
      0.06250000       0.06250000       0.00000000 1.0 
      0.07812500       0.07812500      -0.00000000 1.0 
      0.09375000       0.09375000       0.00000000 1.0 
      0.10937500       0.10937500      -0.00000000 1.0 
      0.12500000       0.12500000       0.00000000 1.0 
      0.14062500       0.14062500       0.00000000 1.0 
      0.15625000       0.15625000      -0.00000000 1.0 
      0.17187500       0.17187500      -0.00000000 1.0 
      0.18750000       0.18750000       0.00000000 1.0 
      0.20312500       0.20312500       0.00000000 1.0 
      0.21875000       0.21875000      -0.00000000 1.0 
      0.23437500       0.23437500      -0.00000000 1.0 
      0.25000000       0.25000000       0.00000000 1.0 
      0.26562500       0.26562500      -0.00000000 1.0 
      0.28125000       0.28125000       0.00000000 1.0 
      0.29687500       0.29687500      -0.00000000 1.0 
      0.31250000       0.31250000      -0.00000000 1.0 
      0.32812500       0.32812500       0.00000000 1.0 
      0.34375000       0.34375000      -0.00000000 1.0 
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      0.39062500       0.39062500      -0.00000000 1.0 
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      0.42187500       0.42187500      -0.00000000 1.0 
      0.43750000       0.43750000      -0.00000000 1.0 
      0.45312500       0.45312500      -0.00000000 1.0 
      0.46875000       0.46875000      -0.00000000 1.0 
      0.48437500       0.48437500      -0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
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      0.50685345       0.50685345       0.02372649 1.0 
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      0.52741379       0.52741379       0.09490596 1.0 
      0.53426724       0.53426724       0.11863245 1.0 
      0.54112069       0.54112069       0.14235894 1.0 
      0.54797414       0.54797414       0.16608543 1.0 
      0.55482758       0.55482758       0.18981192 1.0 
      0.56168103       0.56168103       0.21353841 1.0 
      0.56853448       0.56853448       0.23726490 1.0 
      0.57538793       0.57538793       0.26099140 1.0 
      0.57538793       0.57538793       0.26099140 1.0 
      0.57000308       0.57000308       0.27806344 1.0 
      0.56461822       0.56461822       0.29513548 1.0 
      0.55923337       0.55923337       0.31220752 1.0 
      0.55384852       0.55384852       0.32927957 1.0 
      0.54846367       0.54846367       0.34635161 1.0 
      0.54307882       0.54307882       0.36342365 1.0 
      0.53769396       0.53769396       0.38049570 1.0 
      0.53230911       0.53230911       0.39756774 1.0 
      0.52692426       0.52692426       0.41463978 1.0 
      0.52153941       0.52153941       0.43171183 1.0 
      0.51615456       0.51615456       0.44878387 1.0 
      0.51076970       0.51076970       0.46585591 1.0 
      0.50538485       0.50538485       0.48292796 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
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      0.50864533       0.49135467       0.50000000 1.0 
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      0.52593600       0.47406400       0.50000000 1.0 
      0.53458134       0.46541866       0.50000000 1.0 
      0.54322667       0.45677333       0.50000000 1.0 
      0.55187201       0.44812799       0.50000000 1.0 
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      0.62968002       0.37031998       0.50000000 1.0 
      0.63832535       0.36167465       0.50000000 1.0 
      0.64697069       0.35302931       0.50000000 1.0 
      0.65561602       0.34438398       0.50000000 1.0 
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      0.28386664      -0.28386664       0.50000000 1.0 
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      0.25806058      -0.25806058       0.50000000 1.0 
      0.24945856      -0.24945856       0.50000000 1.0 
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      0.18924443      -0.18924443       0.50000000 1.0 
      0.18064241      -0.18064241       0.50000000 1.0 
      0.17204039      -0.17204039       0.50000000 1.0 
      0.16343837      -0.16343837       0.50000000 1.0 
      0.15483635      -0.15483635       0.50000000 1.0 
      0.14623433      -0.14623433       0.50000000 1.0 
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      0.09462221      -0.09462221       0.50000000 1.0 
      0.08602019      -0.08602019       0.50000000 1.0 
      0.07741817      -0.07741817       0.50000000 1.0 
      0.06881615      -0.06881615       0.50000000 1.0 
      0.06021414      -0.06021414       0.50000000 1.0 
      0.05161212      -0.05161212       0.50000000 1.0 
      0.04301010      -0.04301010       0.50000000 1.0 
      0.03440808      -0.03440808       0.50000000 1.0 
      0.02580606      -0.02580606       0.50000000 1.0 
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      0.00860202      -0.00860202       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.01698448       0.01698448       0.50956034 1.0 
      0.03396897       0.03396897       0.51912069 1.0 
      0.05095345       0.05095345       0.52868103 1.0 
      0.06793793       0.06793793       0.53824138 1.0 
      0.08492241       0.08492241       0.54780172 1.0 
      0.10190690       0.10190690       0.55736207 1.0 
      0.11889138       0.11889138       0.56692241 1.0 
      0.13587586       0.13587586       0.57648275 1.0 
      0.15286035       0.15286035       0.58604310 1.0 
      0.16984483       0.16984483       0.59560344 1.0 
      0.18682931       0.18682931       0.60516379 1.0 
      0.20381379       0.20381379       0.61472413 1.0 
      0.22079828       0.22079828       0.62428447 1.0 
      0.23778276       0.23778276       0.63384482 1.0 
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      0.33968966       0.33968966       0.69120688 1.0 
      0.35667414       0.35667414       0.70076723 1.0 
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      0.39064311       0.39064311       0.71988792 1.0 
      0.40762759       0.40762759       0.72944826 1.0 
      0.42461207       0.42461207       0.73900860 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
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      0.00000000       0.00000000       0.00000000 1.0 

