! Pwscf input file created with ciftopw.py 
! Compound: Hg5(ClO2)2
&control
         calculation     = 'bands'
         prefix          = 'Hg5xClO2x2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           16.6198227702995318
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.7590725765854858
         celldm(5)       =           -0.1273252646607400
         celldm(6)       =           -0.1136021587537738
         nat             =       22
         ntyp            =        3
         ecutwfc         =       47.00000000
         ecutrho         =      416.00000000
         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
Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
245
      0.00000000       0.00000000       0.00000000 1.0 
     -0.00963489       0.00963489       0.00963489 1.0 
     -0.01926977       0.01926977       0.01926977 1.0 
     -0.02890466       0.02890466       0.02890466 1.0 
     -0.03853955       0.03853955       0.03853955 1.0 
     -0.04817443       0.04817443       0.04817443 1.0 
     -0.05780932       0.05780932       0.05780932 1.0 
     -0.06744421       0.06744421       0.06744421 1.0 
     -0.07707909       0.07707909       0.07707909 1.0 
     -0.08671398       0.08671398       0.08671398 1.0 
     -0.09634887       0.09634887       0.09634887 1.0 
     -0.10598376       0.10598376       0.10598376 1.0 
     -0.11561864       0.11561864       0.11561864 1.0 
     -0.12525353       0.12525353       0.12525353 1.0 
     -0.13488842       0.13488842       0.13488842 1.0 
     -0.14452330       0.14452330       0.14452330 1.0 
     -0.15415819       0.15415819       0.15415819 1.0 
     -0.16379308       0.16379308       0.16379308 1.0 
     -0.17342796       0.17342796       0.17342796 1.0 
     -0.18306285       0.18306285       0.18306285 1.0 
     -0.19269774       0.19269774       0.19269774 1.0 
     -0.20233262       0.20233262       0.20233262 1.0 
     -0.21196751       0.21196751       0.21196751 1.0 
     -0.22160240       0.22160240       0.22160240 1.0 
     -0.23123728       0.23123728       0.23123728 1.0 
     -0.24087217       0.24087217       0.24087217 1.0 
     -0.25050706       0.25050706       0.25050706 1.0 
     -0.26014195       0.26014195       0.26014195 1.0 
     -0.26977683       0.26977683       0.26977683 1.0 
     -0.27941172       0.27941172       0.27941172 1.0 
     -0.28904661       0.28904661       0.28904661 1.0 
     -0.29868149       0.29868149       0.29868149 1.0 
     -0.30831638       0.30831638       0.30831638 1.0 
     -0.31795127       0.31795127       0.31795127 1.0 
     -0.31795127       0.31795127       0.31795127 1.0 
     -0.31408080       0.31408080       0.32182174 1.0 
     -0.31408080       0.31408080       0.32182174 1.0 
     -0.29445075       0.29445075       0.33295788 1.0 
     -0.27482070       0.27482070       0.34409402 1.0 
     -0.25519065       0.25519065       0.35523016 1.0 
     -0.23556060       0.23556060       0.36636630 1.0 
     -0.21593055       0.21593055       0.37750244 1.0 
     -0.19630050       0.19630050       0.38863859 1.0 
     -0.17667045       0.17667045       0.39977473 1.0 
     -0.15704040       0.15704040       0.41091087 1.0 
     -0.13741035       0.13741035       0.42204701 1.0 
     -0.11778030       0.11778030       0.43318315 1.0 
     -0.09815025       0.09815025       0.44431929 1.0 
     -0.07852020       0.07852020       0.45545543 1.0 
     -0.05889015       0.05889015       0.46659158 1.0 
     -0.03926010       0.03926010       0.47772772 1.0 
     -0.01963005       0.01963005       0.48886386 1.0 
     -0.00000000       0.00000000       0.50000000 1.0 
     -0.00000000       0.00000000       0.50000000 1.0 
      0.01785714       0.01785714       0.48214286 1.0 
      0.03571429       0.03571429       0.46428571 1.0 
      0.05357143       0.05357143       0.44642857 1.0 
      0.07142857       0.07142857       0.42857143 1.0 
      0.08928571       0.08928571       0.41071429 1.0 
      0.10714286       0.10714286       0.39285714 1.0 
      0.12500000       0.12500000       0.37500000 1.0 
      0.14285714       0.14285714       0.35714286 1.0 
      0.16071429       0.16071429       0.33928571 1.0 
      0.17857143       0.17857143       0.32142857 1.0 
      0.19642857       0.19642857       0.30357143 1.0 
      0.21428571       0.21428571       0.28571429 1.0 
      0.23214286       0.23214286       0.26785714 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.23214286       0.26785714       0.23214286 1.0 
      0.21428571       0.28571429       0.21428571 1.0 
      0.19642857       0.30357143       0.19642857 1.0 
      0.17857143       0.32142857       0.17857143 1.0 
      0.16071429       0.33928571       0.16071429 1.0 
      0.14285714       0.35714286       0.14285714 1.0 
      0.12500000       0.37500000       0.12500000 1.0 
      0.10714286       0.39285714       0.10714286 1.0 
      0.08928571       0.41071429       0.08928571 1.0 
      0.07142857       0.42857143       0.07142857 1.0 
      0.05357143       0.44642857       0.05357143 1.0 
      0.03571429       0.46428571       0.03571429 1.0 
      0.01785714       0.48214286       0.01785714 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.01987195       0.51137805      -0.01987195 1.0 
      0.03974391       0.52275609      -0.03974391 1.0 
      0.05961586       0.53413414      -0.05961586 1.0 
      0.07948782       0.54551218      -0.07948782 1.0 
      0.09935977       0.55689023      -0.09935977 1.0 
      0.11923172       0.56826828      -0.11923172 1.0 
      0.13910368       0.57964632      -0.13910368 1.0 
      0.15897563       0.59102437      -0.15897563 1.0 
      0.17884759       0.60240241      -0.17884759 1.0 
      0.19871954       0.61378046      -0.19871954 1.0 
      0.21859150       0.62515850      -0.21859150 1.0 
      0.23846345       0.63653655      -0.23846345 1.0 
      0.25833540       0.64791460      -0.25833540 1.0 
      0.27820736       0.65929264      -0.27820736 1.0 
      0.29807931       0.67067069      -0.29807931 1.0 
      0.31795127       0.68204873      -0.31795127 1.0 
      0.31795127       0.68204873      -0.31795127 1.0 
      0.32753278       0.67246722      -0.32753278 1.0 
      0.33711429       0.66288571      -0.33711429 1.0 
      0.34669580       0.65330420      -0.34669580 1.0 
      0.35627732       0.64372268      -0.35627732 1.0 
      0.36585883       0.63414117      -0.36585883 1.0 
      0.37544034       0.62455966      -0.37544034 1.0 
      0.38502185       0.61497815      -0.38502185 1.0 
      0.39460336       0.60539664      -0.39460336 1.0 
      0.40418488       0.59581512      -0.40418488 1.0 
      0.41376639       0.58623361      -0.41376639 1.0 
      0.42334790       0.57665210      -0.42334790 1.0 
      0.43292941       0.56707059      -0.43292941 1.0 
      0.44251093       0.55748907      -0.44251093 1.0 
      0.45209244       0.54790756      -0.45209244 1.0 
      0.46167395       0.53832605      -0.46167395 1.0 
      0.47125546       0.52874454      -0.47125546 1.0 
      0.48083698       0.51916302      -0.48083698 1.0 
      0.49041849       0.50958151      -0.49041849 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.48148148       0.48148148      -0.48148148 1.0 
      0.46296296       0.46296296      -0.46296296 1.0 
      0.44444444       0.44444444      -0.44444444 1.0 
      0.42592593       0.42592593      -0.42592593 1.0 
      0.40740741       0.40740741      -0.40740741 1.0 
      0.38888889       0.38888889      -0.38888889 1.0 
      0.37037037       0.37037037      -0.37037037 1.0 
      0.35185185       0.35185185      -0.35185185 1.0 
      0.33333333       0.33333333      -0.33333333 1.0 
      0.31481481       0.31481481      -0.31481481 1.0 
      0.29629630       0.29629630      -0.29629630 1.0 
      0.27777778       0.27777778      -0.27777778 1.0 
      0.25925926       0.25925926      -0.25925926 1.0 
      0.24074074       0.24074074      -0.24074074 1.0 
      0.22222222       0.22222222      -0.22222222 1.0 
      0.20370370       0.20370370      -0.20370370 1.0 
      0.18518519       0.18518519      -0.18518519 1.0 
      0.16666667       0.16666667      -0.16666667 1.0 
      0.14814815       0.14814815      -0.14814815 1.0 
      0.12962963       0.12962963      -0.12962963 1.0 
      0.11111111       0.11111111      -0.11111111 1.0 
      0.09259259       0.09259259      -0.09259259 1.0 
      0.07407407       0.07407407      -0.07407407 1.0 
      0.05555556       0.05555556      -0.05555556 1.0 
      0.03703704       0.03703704      -0.03703704 1.0 
      0.01851852       0.01851852      -0.01851852 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01837517      -0.01837517       0.01837517 1.0 
      0.03675034      -0.03675034       0.03675034 1.0 
      0.05512550      -0.05512550       0.05512550 1.0 
      0.07350067      -0.07350067       0.07350067 1.0 
      0.09187584      -0.09187584       0.09187584 1.0 
      0.11025101      -0.11025101       0.11025101 1.0 
      0.12862617      -0.12862617       0.12862617 1.0 
      0.14700134      -0.14700134       0.14700134 1.0 
      0.16537651      -0.16537651       0.16537651 1.0 
      0.18375168      -0.18375168       0.18375168 1.0 
      0.20212685      -0.20212685       0.20212685 1.0 
      0.22050201      -0.22050201       0.22050201 1.0 
      0.23887718      -0.23887718       0.23887718 1.0 
      0.25725235      -0.25725235       0.25725235 1.0 
      0.27562752      -0.27562752       0.27562752 1.0 
      0.29400268      -0.29400268       0.29400268 1.0 
      0.31237785      -0.31237785       0.31237785 1.0 
      0.33075302      -0.33075302       0.33075302 1.0 
      0.34912819      -0.34912819       0.34912819 1.0 
      0.36750336      -0.36750336       0.36750336 1.0 
      0.38587852      -0.38587852       0.38587852 1.0 
      0.40425369      -0.40425369       0.40425369 1.0 
      0.42262886      -0.42262886       0.42262886 1.0 
      0.44100403      -0.44100403       0.44100403 1.0 
      0.45937919      -0.45937919       0.45937919 1.0 
      0.47775436      -0.47775436       0.47775436 1.0 
      0.49612953      -0.49612953       0.49612953 1.0 
      0.49612953      -0.49612953       0.49612953 1.0 
      0.49633324      -0.47001745       0.47001745 1.0 
      0.49653695      -0.44390537       0.44390537 1.0 
      0.49674066      -0.41779329       0.41779329 1.0 
      0.49694437      -0.39168121       0.39168121 1.0 
      0.49714807      -0.36556913       0.36556913 1.0 
      0.49735178      -0.33945705       0.33945705 1.0 
      0.49755549      -0.31334497       0.31334497 1.0 
      0.49775920      -0.28723289       0.28723289 1.0 
      0.49796291      -0.26112081       0.26112081 1.0 
      0.49816662      -0.23500872       0.23500872 1.0 
      0.49837033      -0.20889664       0.20889664 1.0 
      0.49857404      -0.18278456       0.18278456 1.0 
      0.49877775      -0.15667248       0.15667248 1.0 
      0.49898146      -0.13056040       0.13056040 1.0 
      0.49918516      -0.10444832       0.10444832 1.0 
      0.49938887      -0.07833624       0.07833624 1.0 
      0.49959258      -0.05222416       0.05222416 1.0 
      0.49979629      -0.02611208       0.02611208 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.49038462       0.00961538       0.00961538 1.0 
      0.48076923       0.01923077       0.01923077 1.0 
      0.47115385       0.02884615       0.02884615 1.0 
      0.46153846       0.03846154       0.03846154 1.0 
      0.45192308       0.04807692       0.04807692 1.0 
      0.44230769       0.05769231       0.05769231 1.0 
      0.43269231       0.06730769       0.06730769 1.0 
      0.42307692       0.07692308       0.07692308 1.0 
      0.41346154       0.08653846       0.08653846 1.0 
      0.40384615       0.09615385       0.09615385 1.0 
      0.39423077       0.10576923       0.10576923 1.0 
      0.38461538       0.11538462       0.11538462 1.0 
      0.37500000       0.12500000       0.12500000 1.0 
      0.36538462       0.13461538       0.13461538 1.0 
      0.35576923       0.14423077       0.14423077 1.0 
      0.34615385       0.15384615       0.15384615 1.0 
      0.33653846       0.16346154       0.16346154 1.0 
      0.32692308       0.17307692       0.17307692 1.0 
      0.31730769       0.18269231       0.18269231 1.0 
      0.30769231       0.19230769       0.19230769 1.0 
      0.29807692       0.20192308       0.20192308 1.0 
      0.28846154       0.21153846       0.21153846 1.0 
      0.27884615       0.22115385       0.22115385 1.0 
      0.26923077       0.23076923       0.23076923 1.0 
      0.25961538       0.24038462       0.24038462 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.31408080      -0.31408080       0.67817826 1.0 
      0.32366231      -0.32366231       0.66859675 1.0 
      0.33324382      -0.33324382       0.65901524 1.0 
      0.34282533      -0.34282533       0.64943373 1.0 
      0.35240685      -0.35240685       0.63985221 1.0 
      0.36198836      -0.36198836       0.63027070 1.0 
      0.37156987      -0.37156987       0.62068919 1.0 
      0.38115138      -0.38115138       0.61110768 1.0 
      0.39073289      -0.39073289       0.60152616 1.0 
      0.40031441      -0.40031441       0.59194465 1.0 
      0.40989592      -0.40989592       0.58236314 1.0 
      0.41947743      -0.41947743       0.57278163 1.0 
      0.42905894      -0.42905894       0.56320012 1.0 
      0.43864046      -0.43864046       0.55361860 1.0 
      0.44822197      -0.44822197       0.54403709 1.0 
      0.45780348      -0.45780348       0.53445558 1.0 
      0.46738499      -0.46738499       0.52487407 1.0 
      0.47696651      -0.47696651       0.51529255 1.0 
      0.48654802      -0.48654802       0.50571104 1.0 
      0.49612953      -0.49612953       0.49612953 1.0 
      0.50387047       0.49612953      -0.49612953 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 

