! Pwscf input file created with pymatgen.py 
! Compound: HgI2
&control
         calculation     = 'bands'
         prefix          = 'HgI2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            8.3096082280501271
         celldm(2)       =            1.0000000000000002
         celldm(3)       =            3.1546949266414757
         celldm(4)       =            0.0000000000000001
         celldm(5)       =            0.0000000000000001
         celldm(6)       =           -0.4282952133955066
         nat             =        6
         ntyp            =        2
         ecutwfc         =       43.00000000
         ecutrho         =      416.00000000
         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
Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
334
      0.00000000       0.00000000       0.00000000 1.0 
      0.00744825       0.00744825       0.00000000 1.0 
      0.01489650       0.01489650       0.00000000 1.0 
      0.02234475       0.02234475       0.00000000 1.0 
      0.02979299       0.02979299       0.00000000 1.0 
      0.03724124       0.03724124       0.00000000 1.0 
      0.04468949       0.04468949       0.00000000 1.0 
      0.05213774       0.05213774       0.00000000 1.0 
      0.05958599       0.05958599       0.00000000 1.0 
      0.06703424       0.06703424       0.00000000 1.0 
      0.07448249       0.07448249       0.00000000 1.0 
      0.08193073       0.08193073       0.00000000 1.0 
      0.08937898       0.08937898       0.00000000 1.0 
      0.09682723       0.09682723       0.00000000 1.0 
      0.10427548       0.10427548       0.00000000 1.0 
      0.11172373       0.11172373       0.00000000 1.0 
      0.11917198       0.11917198       0.00000000 1.0 
      0.12662023       0.12662023       0.00000000 1.0 
      0.13406848       0.13406848       0.00000000 1.0 
      0.14151672       0.14151672       0.00000000 1.0 
      0.14896497       0.14896497       0.00000000 1.0 
      0.15641322       0.15641322       0.00000000 1.0 
      0.16386147       0.16386147       0.00000000 1.0 
      0.17130972       0.17130972       0.00000000 1.0 
      0.17875797       0.17875797       0.00000000 1.0 
      0.18620622       0.18620622       0.00000000 1.0 
      0.19365446       0.19365446       0.00000000 1.0 
      0.20110271       0.20110271       0.00000000 1.0 
      0.20855096       0.20855096       0.00000000 1.0 
      0.21599921       0.21599921       0.00000000 1.0 
      0.22344746       0.22344746       0.00000000 1.0 
      0.23089571       0.23089571       0.00000000 1.0 
      0.23834396       0.23834396       0.00000000 1.0 
      0.24579220       0.24579220       0.00000000 1.0 
      0.25324045       0.25324045       0.00000000 1.0 
      0.26068870       0.26068870       0.00000000 1.0 
      0.26813695       0.26813695       0.00000000 1.0 
      0.27558520       0.27558520       0.00000000 1.0 
      0.28303345       0.28303345       0.00000000 1.0 
      0.29048170       0.29048170       0.00000000 1.0 
      0.29792995       0.29792995       0.00000000 1.0 
      0.30537819       0.30537819       0.00000000 1.0 
      0.31282644       0.31282644       0.00000000 1.0 
      0.32027469       0.32027469       0.00000000 1.0 
      0.32772294       0.32772294       0.00000000 1.0 
      0.33517119       0.33517119       0.00000000 1.0 
      0.34261944       0.34261944       0.00000000 1.0 
      0.35006769       0.35006769       0.00000000 1.0 
      0.35006769       0.35006769       0.00000000 1.0 
      0.33660354       0.35583431       0.00000000 1.0 
      0.32313940       0.36160094       0.00000000 1.0 
      0.30967526       0.36736757       0.00000000 1.0 
      0.29621112       0.37313420       0.00000000 1.0 
      0.28274698       0.37890082       0.00000000 1.0 
      0.26928284       0.38466745       0.00000000 1.0 
      0.25581869       0.39043408       0.00000000 1.0 
      0.24235455       0.39620071       0.00000000 1.0 
      0.22889041       0.40196733       0.00000000 1.0 
      0.21542627       0.40773396       0.00000000 1.0 
      0.20196213       0.41350059       0.00000000 1.0 
      0.18849798       0.41926722       0.00000000 1.0 
      0.17503384       0.42503384       0.00000000 1.0 
      0.16156970       0.43080047       0.00000000 1.0 
      0.14810556       0.43656710       0.00000000 1.0 
      0.13464142       0.44233373       0.00000000 1.0 
      0.12117728       0.44810035       0.00000000 1.0 
      0.10771313       0.45386698       0.00000000 1.0 
      0.09424899       0.45963361       0.00000000 1.0 
      0.08078485       0.46540024       0.00000000 1.0 
      0.06732071       0.47116686       0.00000000 1.0 
      0.05385657       0.47693349       0.00000000 1.0 
      0.04039243       0.48270012       0.00000000 1.0 
      0.02692828       0.48846675       0.00000000 1.0 
      0.01346414       0.49423337       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.04166667 1.0 
      0.00000000       0.50000000       0.08333333 1.0 
      0.00000000       0.50000000       0.12500000 1.0 
      0.00000000       0.50000000       0.16666667 1.0 
      0.00000000       0.50000000       0.20833333 1.0 
      0.00000000       0.50000000       0.25000000 1.0 
      0.00000000       0.50000000       0.29166667 1.0 
      0.00000000       0.50000000       0.33333333 1.0 
      0.00000000       0.50000000       0.37500000 1.0 
      0.00000000       0.50000000       0.41666667 1.0 
      0.00000000       0.50000000       0.45833333 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.01346414       0.49423337       0.50000000 1.0 
      0.02692828       0.48846675       0.50000000 1.0 
      0.04039243       0.48270012       0.50000000 1.0 
      0.05385657       0.47693349       0.50000000 1.0 
      0.06732071       0.47116686       0.50000000 1.0 
      0.08078485       0.46540024       0.50000000 1.0 
      0.09424899       0.45963361       0.50000000 1.0 
      0.10771313       0.45386698       0.50000000 1.0 
      0.12117728       0.44810035       0.50000000 1.0 
      0.13464142       0.44233373       0.50000000 1.0 
      0.14810556       0.43656710       0.50000000 1.0 
      0.16156970       0.43080047       0.50000000 1.0 
      0.17503384       0.42503384       0.50000000 1.0 
      0.18849798       0.41926722       0.50000000 1.0 
      0.20196213       0.41350059       0.50000000 1.0 
      0.21542627       0.40773396       0.50000000 1.0 
      0.22889041       0.40196733       0.50000000 1.0 
      0.24235455       0.39620071       0.50000000 1.0 
      0.25581869       0.39043408       0.50000000 1.0 
      0.26928284       0.38466745       0.50000000 1.0 
      0.28274698       0.37890082       0.50000000 1.0 
      0.29621112       0.37313420       0.50000000 1.0 
      0.30967526       0.36736757       0.50000000 1.0 
      0.32313940       0.36160094       0.50000000 1.0 
      0.33660354       0.35583431       0.50000000 1.0 
      0.35006769       0.35006769       0.50000000 1.0 
      0.35006769       0.35006769       0.50000000 1.0 
      0.34261944       0.34261944       0.50000000 1.0 
      0.33517119       0.33517119       0.50000000 1.0 
      0.32772294       0.32772294       0.50000000 1.0 
      0.32027469       0.32027469       0.50000000 1.0 
      0.31282644       0.31282644       0.50000000 1.0 
      0.30537819       0.30537819       0.50000000 1.0 
      0.29792995       0.29792995       0.50000000 1.0 
      0.29048170       0.29048170       0.50000000 1.0 
      0.28303345       0.28303345       0.50000000 1.0 
      0.27558520       0.27558520       0.50000000 1.0 
      0.26813695       0.26813695       0.50000000 1.0 
      0.26068870       0.26068870       0.50000000 1.0 
      0.25324045       0.25324045       0.50000000 1.0 
      0.24579220       0.24579220       0.50000000 1.0 
      0.23834396       0.23834396       0.50000000 1.0 
      0.23089571       0.23089571       0.50000000 1.0 
      0.22344746       0.22344746       0.50000000 1.0 
      0.21599921       0.21599921       0.50000000 1.0 
      0.20855096       0.20855096       0.50000000 1.0 
      0.20110271       0.20110271       0.50000000 1.0 
      0.19365446       0.19365446       0.50000000 1.0 
      0.18620622       0.18620622       0.50000000 1.0 
      0.17875797       0.17875797       0.50000000 1.0 
      0.17130972       0.17130972       0.50000000 1.0 
      0.16386147       0.16386147       0.50000000 1.0 
      0.15641322       0.15641322       0.50000000 1.0 
      0.14896497       0.14896497       0.50000000 1.0 
      0.14151672       0.14151672       0.50000000 1.0 
      0.13406848       0.13406848       0.50000000 1.0 
      0.12662023       0.12662023       0.50000000 1.0 
      0.11917198       0.11917198       0.50000000 1.0 
      0.11172373       0.11172373       0.50000000 1.0 
      0.10427548       0.10427548       0.50000000 1.0 
      0.09682723       0.09682723       0.50000000 1.0 
      0.08937898       0.08937898       0.50000000 1.0 
      0.08193073       0.08193073       0.50000000 1.0 
      0.07448249       0.07448249       0.50000000 1.0 
      0.06703424       0.06703424       0.50000000 1.0 
      0.05958599       0.05958599       0.50000000 1.0 
      0.05213774       0.05213774       0.50000000 1.0 
      0.04468949       0.04468949       0.50000000 1.0 
      0.03724124       0.03724124       0.50000000 1.0 
      0.02979299       0.02979299       0.50000000 1.0 
      0.02234475       0.02234475       0.50000000 1.0 
      0.01489650       0.01489650       0.50000000 1.0 
      0.00744825       0.00744825       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
     -0.00000000       0.00000000       0.50000000 1.0 
      0.00000000      -0.00000000       0.45833333 1.0 
      0.00000000       0.00000000       0.41666667 1.0 
      0.00000000       0.00000000       0.37500000 1.0 
      0.00000000       0.00000000       0.33333333 1.0 
      0.00000000      -0.00000000       0.29166667 1.0 
     -0.00000000       0.00000000       0.25000000 1.0 
     -0.00000000       0.00000000       0.20833333 1.0 
      0.00000000       0.00000000       0.16666667 1.0 
      0.00000000      -0.00000000       0.12500000 1.0 
      0.00000000      -0.00000000       0.08333333 1.0 
     -0.00000000      -0.00000000       0.04166667 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
     -0.01162791       0.01162791       0.00000000 1.0 
     -0.02325581       0.02325581       0.00000000 1.0 
     -0.03488372       0.03488372       0.00000000 1.0 
     -0.04651163       0.04651163       0.00000000 1.0 
     -0.05813953       0.05813953       0.00000000 1.0 
     -0.06976744       0.06976744       0.00000000 1.0 
     -0.08139535       0.08139535       0.00000000 1.0 
     -0.09302326       0.09302326       0.00000000 1.0 
     -0.10465116       0.10465116       0.00000000 1.0 
     -0.11627907       0.11627907       0.00000000 1.0 
     -0.12790698       0.12790698       0.00000000 1.0 
     -0.13953488       0.13953488       0.00000000 1.0 
     -0.15116279       0.15116279       0.00000000 1.0 
     -0.16279070       0.16279070       0.00000000 1.0 
     -0.17441860       0.17441860       0.00000000 1.0 
     -0.18604651       0.18604651       0.00000000 1.0 
     -0.19767442       0.19767442       0.00000000 1.0 
     -0.20930233       0.20930233       0.00000000 1.0 
     -0.22093023       0.22093023       0.00000000 1.0 
     -0.23255814       0.23255814       0.00000000 1.0 
     -0.24418605       0.24418605       0.00000000 1.0 
     -0.25581395       0.25581395       0.00000000 1.0 
     -0.26744186       0.26744186       0.00000000 1.0 
     -0.27906977       0.27906977       0.00000000 1.0 
     -0.29069767       0.29069767       0.00000000 1.0 
     -0.30232558       0.30232558       0.00000000 1.0 
     -0.31395349       0.31395349       0.00000000 1.0 
     -0.32558140       0.32558140       0.00000000 1.0 
     -0.33720930       0.33720930       0.00000000 1.0 
     -0.34883721       0.34883721       0.00000000 1.0 
     -0.36046512       0.36046512       0.00000000 1.0 
     -0.37209302       0.37209302       0.00000000 1.0 
     -0.38372093       0.38372093       0.00000000 1.0 
     -0.39534884       0.39534884       0.00000000 1.0 
     -0.40697674       0.40697674       0.00000000 1.0 
     -0.41860465       0.41860465       0.00000000 1.0 
     -0.43023256       0.43023256       0.00000000 1.0 
     -0.44186047       0.44186047       0.00000000 1.0 
     -0.45348837       0.45348837       0.00000000 1.0 
     -0.46511628       0.46511628       0.00000000 1.0 
     -0.47674419       0.47674419       0.00000000 1.0 
     -0.48837209       0.48837209       0.00000000 1.0 
     -0.50000000       0.50000000       0.00000000 1.0 
     -0.50000000       0.50000000       0.00000000 1.0 
     -0.49286037       0.50713963       0.00000000 1.0 
     -0.48572073       0.51427927       0.00000000 1.0 
     -0.47858110       0.52141890       0.00000000 1.0 
     -0.47144146       0.52855854       0.00000000 1.0 
     -0.46430183       0.53569817       0.00000000 1.0 
     -0.45716220       0.54283780       0.00000000 1.0 
     -0.45002256       0.54997744       0.00000000 1.0 
     -0.44288293       0.55711707       0.00000000 1.0 
     -0.43574329       0.56425671       0.00000000 1.0 
     -0.42860366       0.57139634       0.00000000 1.0 
     -0.42146403       0.57853597       0.00000000 1.0 
     -0.41432439       0.58567561       0.00000000 1.0 
     -0.40718476       0.59281524       0.00000000 1.0 
     -0.40004512       0.59995488       0.00000000 1.0 
     -0.39290549       0.60709451       0.00000000 1.0 
     -0.38576586       0.61423414       0.00000000 1.0 
     -0.37862622       0.62137378       0.00000000 1.0 
     -0.37148659       0.62851341       0.00000000 1.0 
     -0.36434695       0.63565305       0.00000000 1.0 
     -0.35720732       0.64279268       0.00000000 1.0 
     -0.35006769       0.64993231       0.00000000 1.0 
     -0.35006769       0.64993231       0.00000000 1.0 
     -0.35006769       0.64993231       0.04166667 1.0 
     -0.35006769       0.64993231       0.08333333 1.0 
     -0.35006769       0.64993231       0.12500000 1.0 
     -0.35006769       0.64993231       0.16666667 1.0 
     -0.35006769       0.64993231       0.20833333 1.0 
     -0.35006769       0.64993231       0.25000000 1.0 
     -0.35006769       0.64993231       0.29166667 1.0 
     -0.35006769       0.64993231       0.33333333 1.0 
     -0.35006769       0.64993231       0.37500000 1.0 
     -0.35006769       0.64993231       0.41666667 1.0 
     -0.35006769       0.64993231       0.45833333 1.0 
     -0.35006769       0.64993231       0.50000000 1.0 
     -0.35006769       0.64993231       0.50000000 1.0 
     -0.35720732       0.64279268       0.50000000 1.0 
     -0.36434695       0.63565305       0.50000000 1.0 
     -0.37148659       0.62851341       0.50000000 1.0 
     -0.37862622       0.62137378       0.50000000 1.0 
     -0.38576586       0.61423414       0.50000000 1.0 
     -0.39290549       0.60709451       0.50000000 1.0 
     -0.40004512       0.59995488       0.50000000 1.0 
     -0.40718476       0.59281524       0.50000000 1.0 
     -0.41432439       0.58567561       0.50000000 1.0 
     -0.42146403       0.57853597       0.50000000 1.0 
     -0.42860366       0.57139634       0.50000000 1.0 
     -0.43574329       0.56425671       0.50000000 1.0 
     -0.44288293       0.55711707       0.50000000 1.0 
     -0.45002256       0.54997744       0.50000000 1.0 
     -0.45716220       0.54283780       0.50000000 1.0 
     -0.46430183       0.53569817       0.50000000 1.0 
     -0.47144146       0.52855854       0.50000000 1.0 
     -0.47858110       0.52141890       0.50000000 1.0 
     -0.48572073       0.51427927       0.50000000 1.0 
     -0.49286037       0.50713963       0.50000000 1.0 
     -0.50000000       0.50000000       0.50000000 1.0 
     -0.50000000       0.50000000       0.50000000 1.0 
     -0.50000000       0.50000000       0.45833333 1.0 
     -0.50000000       0.50000000       0.41666667 1.0 
     -0.50000000       0.50000000       0.37500000 1.0 
     -0.50000000       0.50000000       0.33333333 1.0 
     -0.50000000       0.50000000       0.29166667 1.0 
     -0.50000000       0.50000000       0.25000000 1.0 
     -0.50000000       0.50000000       0.20833333 1.0 
     -0.50000000       0.50000000       0.16666667 1.0 
     -0.50000000       0.50000000       0.12500000 1.0 
     -0.50000000       0.50000000       0.08333333 1.0 
     -0.50000000       0.50000000       0.04166667 1.0 
     -0.50000000       0.50000000       0.00000000 1.0 
     -0.00000000       0.00000000       0.50000000 1.0 
     -0.01162791       0.01162791       0.50000000 1.0 
     -0.02325581       0.02325581       0.50000000 1.0 
     -0.03488372       0.03488372       0.50000000 1.0 
     -0.04651163       0.04651163       0.50000000 1.0 
     -0.05813953       0.05813953       0.50000000 1.0 
     -0.06976744       0.06976744       0.50000000 1.0 
     -0.08139535       0.08139535       0.50000000 1.0 
     -0.09302326       0.09302326       0.50000000 1.0 
     -0.10465116       0.10465116       0.50000000 1.0 
     -0.11627907       0.11627907       0.50000000 1.0 
     -0.12790698       0.12790698       0.50000000 1.0 
     -0.13953488       0.13953488       0.50000000 1.0 
     -0.15116279       0.15116279       0.50000000 1.0 
     -0.16279070       0.16279070       0.50000000 1.0 
     -0.17441860       0.17441860       0.50000000 1.0 
     -0.18604651       0.18604651       0.50000000 1.0 
     -0.19767442       0.19767442       0.50000000 1.0 
     -0.20930233       0.20930233       0.50000000 1.0 
     -0.22093023       0.22093023       0.50000000 1.0 
     -0.23255814       0.23255814       0.50000000 1.0 
     -0.24418605       0.24418605       0.50000000 1.0 
     -0.25581395       0.25581395       0.50000000 1.0 
     -0.26744186       0.26744186       0.50000000 1.0 
     -0.27906977       0.27906977       0.50000000 1.0 
     -0.29069767       0.29069767       0.50000000 1.0 
     -0.30232558       0.30232558       0.50000000 1.0 
     -0.31395349       0.31395349       0.50000000 1.0 
     -0.32558140       0.32558140       0.50000000 1.0 
     -0.33720930       0.33720930       0.50000000 1.0 
     -0.34883721       0.34883721       0.50000000 1.0 
     -0.36046512       0.36046512       0.50000000 1.0 
     -0.37209302       0.37209302       0.50000000 1.0 
     -0.38372093       0.38372093       0.50000000 1.0 
     -0.39534884       0.39534884       0.50000000 1.0 
     -0.40697674       0.40697674       0.50000000 1.0 
     -0.41860465       0.41860465       0.50000000 1.0 
     -0.43023256       0.43023256       0.50000000 1.0 
     -0.44186047       0.44186047       0.50000000 1.0 
     -0.45348837       0.45348837       0.50000000 1.0 
     -0.46511628       0.46511628       0.50000000 1.0 
     -0.47674419       0.47674419       0.50000000 1.0 
     -0.48837209       0.48837209       0.50000000 1.0 
     -0.50000000       0.50000000       0.50000000 1.0 

