! Pwscf input file created with ciftopw.py 
! Compound: Zr6CI12
&control
         calculation     = 'bands'
         prefix          = 'Zr6CI12'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           17.0376756287815603
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.2946789249416736
         celldm(5)       =           -0.2946789249416736
         celldm(6)       =           -0.2946789249416736
         nat             =       19
         ntyp            =        3
         ecutwfc         =       50.00000000
         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
Zr  91.2240 Zr.rel-pbe-n-nc.UPF 
 I 126.9045 I.rel-pbe-n-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
184
      0.00000000       0.00000000       0.00000000 1.0 
      0.01485370      -0.02360784       0.01485370 1.0 
      0.02970740      -0.04721568       0.02970740 1.0 
      0.04456109      -0.07082352       0.04456109 1.0 
      0.05941479      -0.09443136       0.05941479 1.0 
      0.07426849      -0.11803920       0.07426849 1.0 
      0.08912219      -0.14164705       0.08912219 1.0 
      0.10397588      -0.16525489       0.10397588 1.0 
      0.11882958      -0.18886273       0.11882958 1.0 
      0.13368328      -0.21247057       0.13368328 1.0 
      0.14853698      -0.23607841       0.14853698 1.0 
      0.16339067      -0.25968625       0.16339067 1.0 
      0.17824437      -0.28329409       0.17824437 1.0 
      0.19309807      -0.30690193       0.19309807 1.0 
      0.20795177      -0.33050977       0.20795177 1.0 
      0.22280546      -0.35411761       0.22280546 1.0 
      0.23765916      -0.37772545       0.23765916 1.0 
      0.25251286      -0.40133329       0.25251286 1.0 
      0.26736656      -0.42494114       0.26736656 1.0 
      0.28222025      -0.44854898       0.28222025 1.0 
      0.29707395      -0.47215682       0.29707395 1.0 
      0.31192765      -0.49576466       0.31192765 1.0 
      0.32678135      -0.51937250       0.32678135 1.0 
      0.34163504      -0.54298034       0.34163504 1.0 
      0.35648874      -0.56658818       0.35648874 1.0 
      0.37134244      -0.59019602       0.37134244 1.0 
      0.38619614      -0.61380386       0.38619614 1.0 
      0.38619614      -0.61380386       0.38619614 1.0 
      0.39654194      -0.60345806       0.39654194 1.0 
      0.40688775      -0.59311225       0.40688775 1.0 
      0.41723355      -0.58276645       0.41723355 1.0 
      0.42757936      -0.57242064       0.42757936 1.0 
      0.43792517      -0.56207483       0.43792517 1.0 
      0.44827097      -0.55172903       0.44827097 1.0 
      0.45861678      -0.54138322       0.45861678 1.0 
      0.46896258      -0.53103742       0.46896258 1.0 
      0.47930839      -0.52069161       0.47930839 1.0 
      0.48965419      -0.51034581       0.48965419 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.49157008      -0.47139288       0.49157008 1.0 
      0.48314017      -0.44278576       0.48314017 1.0 
      0.47471025      -0.41417864       0.47471025 1.0 
      0.46628034      -0.38557151       0.46628034 1.0 
      0.45785042      -0.35696439       0.45785042 1.0 
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      0.44099059      -0.29975015       0.44099059 1.0 
      0.43256067      -0.27114303       0.43256067 1.0 
      0.42413076      -0.24253591       0.42413076 1.0 
      0.41570084      -0.21392879       0.41570084 1.0 
      0.40727093      -0.18532167       0.40727093 1.0 
      0.39884101      -0.15671454       0.39884101 1.0 
      0.39041110      -0.12810742       0.39041110 1.0 
      0.38198118      -0.09950030       0.38198118 1.0 
      0.37355126      -0.07089318       0.37355126 1.0 
      0.36512135      -0.04228606       0.36512135 1.0 
      0.35669143      -0.01367894       0.35669143 1.0 
      0.34826152       0.01492818       0.34826152 1.0 
      0.33983160       0.04353530       0.33983160 1.0 
      0.33140169       0.07214243       0.33140169 1.0 
      0.32297177       0.10074955       0.32297177 1.0 
      0.31454185       0.12935667       0.31454185 1.0 
      0.30611194       0.15796379       0.30611194 1.0 
      0.29768202       0.18657091       0.29768202 1.0 
      0.28925211       0.21517803       0.28925211 1.0 
      0.28082219       0.24378515       0.28082219 1.0 
      0.27239227       0.27239227       0.27239227 1.0 
      0.27239227       0.27239227       0.27239227 1.0 
      0.26191565       0.26191565       0.26191565 1.0 
      0.25143902       0.25143902       0.25143902 1.0 
      0.24096240       0.24096240       0.24096240 1.0 
      0.23048577       0.23048577       0.23048577 1.0 
      0.22000915       0.22000915       0.22000915 1.0 
      0.20953252       0.20953252       0.20953252 1.0 
      0.19905589       0.19905589       0.19905589 1.0 
      0.18857927       0.18857927       0.18857927 1.0 
      0.17810264       0.17810264       0.17810264 1.0 
      0.16762602       0.16762602       0.16762602 1.0 
      0.15714939       0.15714939       0.15714939 1.0 
      0.14667276       0.14667276       0.14667276 1.0 
      0.13619614       0.13619614       0.13619614 1.0 
      0.12571951       0.12571951       0.12571951 1.0 
      0.11524289       0.11524289       0.11524289 1.0 
      0.10476626       0.10476626       0.10476626 1.0 
      0.09428963       0.09428963       0.09428963 1.0 
      0.08381301       0.08381301       0.08381301 1.0 
      0.07333638       0.07333638       0.07333638 1.0 
      0.06285976       0.06285976       0.06285976 1.0 
      0.05238313       0.05238313       0.05238313 1.0 
      0.04190650       0.04190650       0.04190650 1.0 
      0.03142988       0.03142988       0.03142988 1.0 
      0.02095325       0.02095325       0.02095325 1.0 
      0.01047663       0.01047663       0.01047663 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.02272727      -0.02272727      -0.00000000 1.0 
      0.04545455      -0.04545455      -0.00000000 1.0 
      0.06818182      -0.06818182      -0.00000000 1.0 
      0.09090909      -0.09090909      -0.00000000 1.0 
      0.11363636      -0.11363636      -0.00000000 1.0 
      0.13636364      -0.13636364      -0.00000000 1.0 
      0.15909091      -0.15909091      -0.00000000 1.0 
      0.18181818      -0.18181818      -0.00000000 1.0 
      0.20454545      -0.20454545      -0.00000000 1.0 
      0.22727273      -0.22727273      -0.00000000 1.0 
      0.25000000      -0.25000000      -0.00000000 1.0 
      0.27272727      -0.27272727      -0.00000000 1.0 
      0.29545455      -0.29545455      -0.00000000 1.0 
      0.31818182      -0.31818182      -0.00000000 1.0 
      0.34090909      -0.34090909      -0.00000000 1.0 
      0.36363636      -0.36363636      -0.00000000 1.0 
      0.38636364      -0.38636364      -0.00000000 1.0 
      0.40909091      -0.40909091      -0.00000000 1.0 
      0.43181818      -0.43181818      -0.00000000 1.0 
      0.45454545      -0.45454545      -0.00000000 1.0 
      0.47727273      -0.47727273      -0.00000000 1.0 
      0.50000000      -0.50000000      -0.00000000 1.0 
      0.50000000      -0.50000000      -0.00000000 1.0 
      0.50812885      -0.49187115      -0.02758544 1.0 
      0.51625769      -0.48374231      -0.05517088 1.0 
      0.52438654      -0.47561346      -0.08275632 1.0 
      0.53251539      -0.46748461      -0.11034175 1.0 
      0.54064424      -0.45935576      -0.13792719 1.0 
      0.54877308      -0.45122692      -0.16551263 1.0 
      0.55690193      -0.44309807      -0.19309807 1.0 
      0.56503078      -0.43496922      -0.22068351 1.0 
      0.57315963      -0.42684037      -0.24826895 1.0 
      0.58128847      -0.41871153      -0.27585438 1.0 
      0.58941732      -0.41058268      -0.30343982 1.0 
      0.59754617      -0.40245383      -0.33102526 1.0 
      0.60567502      -0.39432498      -0.35861070 1.0 
      0.61380386      -0.38619614      -0.38619614 1.0 
      0.61380386      -0.38619614      -0.38619614 1.0 
      0.62414967      -0.37585033      -0.37585033 1.0 
      0.63449547      -0.36550453      -0.36550453 1.0 
      0.64484128      -0.35515872      -0.35515872 1.0 
      0.65518709      -0.34481291      -0.34481291 1.0 
      0.66553289      -0.33446711      -0.33446711 1.0 
      0.67587870      -0.32412130      -0.32412130 1.0 
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      0.69657031      -0.30342969      -0.30342969 1.0 
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      0.72760773      -0.27239227      -0.27239227 1.0 
      0.71338224      -0.25536776      -0.25536776 1.0 
      0.69915676      -0.23834324      -0.23834324 1.0 
      0.68493128      -0.22131872      -0.22131872 1.0 
      0.67070579      -0.20429421      -0.20429421 1.0 
      0.65648031      -0.18726969      -0.18726969 1.0 
      0.64225483      -0.17024517      -0.17024517 1.0 
      0.62802935      -0.15322065      -0.15322065 1.0 
      0.61380386      -0.13619614      -0.13619614 1.0 
      0.59957838      -0.11917162      -0.11917162 1.0 
      0.58535290      -0.10214710      -0.10214710 1.0 
      0.57112741      -0.08512259      -0.08512259 1.0 
      0.55690193      -0.06809807      -0.06809807 1.0 
      0.54267645      -0.05107355      -0.05107355 1.0 
      0.52845097      -0.03404903      -0.03404903 1.0 
      0.51422548      -0.01702452      -0.01702452 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
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      0.50000000      -0.04545455       0.04545455 1.0 
      0.50000000      -0.06818182       0.06818182 1.0 
      0.50000000      -0.09090909       0.09090909 1.0 
      0.50000000      -0.11363636       0.11363636 1.0 
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      0.50000000      -0.15909091       0.15909091 1.0 
      0.50000000      -0.18181818       0.18181818 1.0 
      0.50000000      -0.20454545       0.20454545 1.0 
      0.50000000      -0.22727273       0.22727273 1.0 
      0.50000000      -0.25000000       0.25000000 1.0 
      0.50000000      -0.27272727       0.27272727 1.0 
      0.50000000      -0.29545455       0.29545455 1.0 
      0.50000000      -0.31818182       0.31818182 1.0 
      0.50000000      -0.34090909       0.34090909 1.0 
      0.50000000      -0.36363636       0.36363636 1.0 
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      0.50000000      -0.45454545       0.45454545 1.0 
      0.50000000      -0.47727273       0.47727273 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 

