! Pwscf input file created with ciftopw.py 
! Compound: HgH3IO6
&control
         calculation     = 'bands'
         prefix          = 'HgH3IO6'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =            9.0867474181065013
         celldm(2)       =            1.1046064261204116
         celldm(3)       =            1.1670167411874801
         celldm(4)       =            0.4177560754699040
         celldm(5)       =            0.2342768601614139
         celldm(6)       =            0.4405816722198369
         nat             =       11
         ntyp            =        4
         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 
 H   1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 
 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
277
      0.50000000       0.00000000      -0.00000000 1.0 
      0.48648649      -0.00000000      -0.00000000 1.0 
      0.47297297       0.00000000       0.00000000 1.0 
      0.45945946       0.00000000      -0.00000000 1.0 
      0.44594595      -0.00000000      -0.00000000 1.0 
      0.43243243       0.00000000      -0.00000000 1.0 
      0.41891892       0.00000000      -0.00000000 1.0 
      0.40540541      -0.00000000      -0.00000000 1.0 
      0.39189189       0.00000000       0.00000000 1.0 
      0.37837838       0.00000000      -0.00000000 1.0 
      0.36486486       0.00000000      -0.00000000 1.0 
      0.35135135       0.00000000       0.00000000 1.0 
      0.33783784       0.00000000       0.00000000 1.0 
      0.32432432      -0.00000000      -0.00000000 1.0 
      0.31081081       0.00000000       0.00000000 1.0 
      0.29729730       0.00000000      -0.00000000 1.0 
      0.28378378       0.00000000      -0.00000000 1.0 
      0.27027027       0.00000000      -0.00000000 1.0 
      0.25675676       0.00000000      -0.00000000 1.0 
      0.24324324       0.00000000      -0.00000000 1.0 
      0.22972973       0.00000000       0.00000000 1.0 
      0.21621622       0.00000000      -0.00000000 1.0 
      0.20270270       0.00000000      -0.00000000 1.0 
      0.18918919       0.00000000      -0.00000000 1.0 
      0.17567568       0.00000000      -0.00000000 1.0 
      0.16216216      -0.00000000      -0.00000000 1.0 
      0.14864865      -0.00000000      -0.00000000 1.0 
      0.13513514       0.00000000       0.00000000 1.0 
      0.12162162      -0.00000000      -0.00000000 1.0 
      0.10810811      -0.00000000      -0.00000000 1.0 
      0.09459459      -0.00000000      -0.00000000 1.0 
      0.08108108      -0.00000000      -0.00000000 1.0 
      0.06756757      -0.00000000      -0.00000000 1.0 
      0.05405405       0.00000000       0.00000000 1.0 
      0.04054054       0.00000000       0.00000000 1.0 
      0.02702703      -0.00000000      -0.00000000 1.0 
      0.01351351       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.01388889       0.00000000 1.0 
      0.00000000       0.02777778       0.00000000 1.0 
      0.00000000       0.04166667       0.00000000 1.0 
      0.00000000       0.05555556       0.00000000 1.0 
      0.00000000       0.06944444       0.00000000 1.0 
      0.00000000       0.08333333       0.00000000 1.0 
      0.00000000       0.09722222       0.00000000 1.0 
      0.00000000       0.11111111       0.00000000 1.0 
      0.00000000       0.12500000       0.00000000 1.0 
      0.00000000       0.13888889       0.00000000 1.0 
      0.00000000       0.15277778       0.00000000 1.0 
      0.00000000       0.16666667       0.00000000 1.0 
      0.00000000       0.18055556       0.00000000 1.0 
      0.00000000       0.19444444       0.00000000 1.0 
      0.00000000       0.20833333       0.00000000 1.0 
      0.00000000       0.22222222       0.00000000 1.0 
      0.00000000       0.23611111       0.00000000 1.0 
      0.00000000       0.25000000       0.00000000 1.0 
      0.00000000       0.26388889       0.00000000 1.0 
      0.00000000       0.27777778       0.00000000 1.0 
      0.00000000       0.29166667       0.00000000 1.0 
      0.00000000       0.30555556       0.00000000 1.0 
      0.00000000       0.31944444       0.00000000 1.0 
      0.00000000       0.33333333       0.00000000 1.0 
      0.00000000       0.34722222       0.00000000 1.0 
      0.00000000       0.36111111       0.00000000 1.0 
      0.00000000       0.37500000       0.00000000 1.0 
      0.00000000       0.38888889       0.00000000 1.0 
      0.00000000       0.40277778       0.00000000 1.0 
      0.00000000       0.41666667       0.00000000 1.0 
      0.00000000       0.43055556       0.00000000 1.0 
      0.00000000       0.44444444       0.00000000 1.0 
      0.00000000       0.45833333       0.00000000 1.0 
      0.00000000       0.47222222       0.00000000 1.0 
      0.00000000       0.48611111       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.48750000       0.48750000      -0.00000000 1.0 
      0.47500000       0.47500000       0.00000000 1.0 
      0.46250000       0.46250000       0.00000000 1.0 
      0.45000000       0.45000000      -0.00000000 1.0 
      0.43750000       0.43750000      -0.00000000 1.0 
      0.42500000       0.42500000      -0.00000000 1.0 
      0.41250000       0.41250000       0.00000000 1.0 
      0.40000000       0.40000000      -0.00000000 1.0 
      0.38750000       0.38750000      -0.00000000 1.0 
      0.37500000       0.37500000      -0.00000000 1.0 
      0.36250000       0.36250000      -0.00000000 1.0 
      0.35000000       0.35000000       0.00000000 1.0 
      0.33750000       0.33750000      -0.00000000 1.0 
      0.32500000       0.32500000       0.00000000 1.0 
      0.31250000       0.31250000      -0.00000000 1.0 
      0.30000000       0.30000000       0.00000000 1.0 
      0.28750000       0.28750000       0.00000000 1.0 
      0.27500000       0.27500000       0.00000000 1.0 
      0.26250000       0.26250000      -0.00000000 1.0 
      0.25000000       0.25000000       0.00000000 1.0 
      0.23750000       0.23750000      -0.00000000 1.0 
      0.22500000       0.22500000      -0.00000000 1.0 
      0.21250000       0.21250000      -0.00000000 1.0 
      0.20000000       0.20000000      -0.00000000 1.0 
      0.18750000       0.18750000      -0.00000000 1.0 
      0.17500000       0.17500000      -0.00000000 1.0 
      0.16250000       0.16250000       0.00000000 1.0 
      0.15000000       0.15000000      -0.00000000 1.0 
      0.13750000       0.13750000       0.00000000 1.0 
      0.12500000       0.12500000       0.00000000 1.0 
      0.11250000       0.11250000      -0.00000000 1.0 
      0.10000000       0.10000000       0.00000000 1.0 
      0.08750000       0.08750000      -0.00000000 1.0 
      0.07500000       0.07500000       0.00000000 1.0 
      0.06250000       0.06250000       0.00000000 1.0 
      0.05000000       0.05000000      -0.00000000 1.0 
      0.03750000       0.03750000       0.00000000 1.0 
      0.02500000       0.02500000      -0.00000000 1.0 
      0.01250000       0.01250000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.01612903 1.0 
      0.00000000       0.00000000       0.03225806 1.0 
      0.00000000       0.00000000       0.04838710 1.0 
      0.00000000       0.00000000       0.06451613 1.0 
      0.00000000       0.00000000       0.08064516 1.0 
      0.00000000       0.00000000       0.09677419 1.0 
      0.00000000       0.00000000       0.11290323 1.0 
      0.00000000       0.00000000       0.12903226 1.0 
      0.00000000       0.00000000       0.14516129 1.0 
      0.00000000       0.00000000       0.16129032 1.0 
      0.00000000       0.00000000       0.17741935 1.0 
      0.00000000       0.00000000       0.19354839 1.0 
      0.00000000       0.00000000       0.20967742 1.0 
      0.00000000       0.00000000       0.22580645 1.0 
      0.00000000       0.00000000       0.24193548 1.0 
      0.00000000       0.00000000       0.25806452 1.0 
      0.00000000       0.00000000       0.27419355 1.0 
      0.00000000       0.00000000       0.29032258 1.0 
      0.00000000       0.00000000       0.30645161 1.0 
      0.00000000       0.00000000       0.32258065 1.0 
      0.00000000       0.00000000       0.33870968 1.0 
      0.00000000       0.00000000       0.35483871 1.0 
      0.00000000       0.00000000       0.37096774 1.0 
      0.00000000       0.00000000       0.38709677 1.0 
      0.00000000       0.00000000       0.40322581 1.0 
      0.00000000       0.00000000       0.41935484 1.0 
      0.00000000       0.00000000       0.43548387 1.0 
      0.00000000       0.00000000       0.45161290 1.0 
      0.00000000       0.00000000       0.46774194 1.0 
      0.00000000       0.00000000       0.48387097 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.48936170      -0.00000000       0.48936170 1.0 
      0.47872340       0.00000000       0.47872340 1.0 
      0.46808511       0.00000000       0.46808511 1.0 
      0.45744681       0.00000000       0.45744681 1.0 
      0.44680851       0.00000000       0.44680851 1.0 
      0.43617021      -0.00000000       0.43617021 1.0 
      0.42553191      -0.00000000       0.42553191 1.0 
      0.41489362      -0.00000000       0.41489362 1.0 
      0.40425532       0.00000000       0.40425532 1.0 
      0.39361702       0.00000000       0.39361702 1.0 
      0.38297872      -0.00000000       0.38297872 1.0 
      0.37234043       0.00000000       0.37234043 1.0 
      0.36170213       0.00000000       0.36170213 1.0 
      0.35106383      -0.00000000       0.35106383 1.0 
      0.34042553       0.00000000       0.34042553 1.0 
      0.32978723       0.00000000       0.32978723 1.0 
      0.31914894       0.00000000       0.31914894 1.0 
      0.30851064       0.00000000       0.30851064 1.0 
      0.29787234       0.00000000       0.29787234 1.0 
      0.28723404       0.00000000       0.28723404 1.0 
      0.27659574       0.00000000       0.27659574 1.0 
      0.26595745       0.00000000       0.26595745 1.0 
      0.25531915       0.00000000       0.25531915 1.0 
      0.24468085       0.00000000       0.24468085 1.0 
      0.23404255       0.00000000       0.23404255 1.0 
      0.22340426      -0.00000000       0.22340426 1.0 
      0.21276596      -0.00000000       0.21276596 1.0 
      0.20212766      -0.00000000       0.20212766 1.0 
      0.19148936      -0.00000000       0.19148936 1.0 
      0.18085106      -0.00000000       0.18085106 1.0 
      0.17021277      -0.00000000       0.17021277 1.0 
      0.15957447      -0.00000000       0.15957447 1.0 
      0.14893617      -0.00000000       0.14893617 1.0 
      0.13829787       0.00000000       0.13829787 1.0 
      0.12765957      -0.00000000       0.12765957 1.0 
      0.11702128       0.00000000       0.11702128 1.0 
      0.10638298      -0.00000000       0.10638298 1.0 
      0.09574468       0.00000000       0.09574468 1.0 
      0.08510638       0.00000000       0.08510638 1.0 
      0.07446809       0.00000000       0.07446809 1.0 
      0.06382979      -0.00000000       0.06382979 1.0 
      0.05319149       0.00000000       0.05319149 1.0 
      0.04255319       0.00000000       0.04255319 1.0 
      0.03191489       0.00000000       0.03191489 1.0 
      0.02127660       0.00000000       0.02127660 1.0 
      0.01063830       0.00000000       0.01063830 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.01315789       0.01315789 1.0 
      0.00000000       0.02631579       0.02631579 1.0 
      0.00000000       0.03947368       0.03947368 1.0 
      0.00000000       0.05263158       0.05263158 1.0 
      0.00000000       0.06578947       0.06578947 1.0 
      0.00000000       0.07894737       0.07894737 1.0 
      0.00000000       0.09210526       0.09210526 1.0 
      0.00000000       0.10526316       0.10526316 1.0 
      0.00000000       0.11842105       0.11842105 1.0 
      0.00000000       0.13157895       0.13157895 1.0 
      0.00000000       0.14473684       0.14473684 1.0 
      0.00000000       0.15789474       0.15789474 1.0 
      0.00000000       0.17105263       0.17105263 1.0 
      0.00000000       0.18421053       0.18421053 1.0 
      0.00000000       0.19736842       0.19736842 1.0 
      0.00000000       0.21052632       0.21052632 1.0 
      0.00000000       0.22368421       0.22368421 1.0 
      0.00000000       0.23684211       0.23684211 1.0 
      0.00000000       0.25000000       0.25000000 1.0 
      0.00000000       0.26315789       0.26315789 1.0 
      0.00000000       0.27631579       0.27631579 1.0 
      0.00000000       0.28947368       0.28947368 1.0 
      0.00000000       0.30263158       0.30263158 1.0 
      0.00000000       0.31578947       0.31578947 1.0 
      0.00000000       0.32894737       0.32894737 1.0 
      0.00000000       0.34210526       0.34210526 1.0 
      0.00000000       0.35526316       0.35526316 1.0 
      0.00000000       0.36842105       0.36842105 1.0 
      0.00000000       0.38157895       0.38157895 1.0 
      0.00000000       0.39473684       0.39473684 1.0 
      0.00000000       0.40789474       0.40789474 1.0 
      0.00000000       0.42105263       0.42105263 1.0 
      0.00000000       0.43421053       0.43421053 1.0 
      0.00000000       0.44736842       0.44736842 1.0 
      0.00000000       0.46052632       0.46052632 1.0 
      0.00000000       0.47368421       0.47368421 1.0 
      0.00000000       0.48684211       0.48684211 1.0 
      0.00000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.48780488       0.48780488       0.48780488 1.0 
      0.47560976       0.47560976       0.47560976 1.0 
      0.46341463       0.46341463       0.46341463 1.0 
      0.45121951       0.45121951       0.45121951 1.0 
      0.43902439       0.43902439       0.43902439 1.0 
      0.42682927       0.42682927       0.42682927 1.0 
      0.41463415       0.41463415       0.41463415 1.0 
      0.40243902       0.40243902       0.40243902 1.0 
      0.39024390       0.39024390       0.39024390 1.0 
      0.37804878       0.37804878       0.37804878 1.0 
      0.36585366       0.36585366       0.36585366 1.0 
      0.35365854       0.35365854       0.35365854 1.0 
      0.34146341       0.34146341       0.34146341 1.0 
      0.32926829       0.32926829       0.32926829 1.0 
      0.31707317       0.31707317       0.31707317 1.0 
      0.30487805       0.30487805       0.30487805 1.0 
      0.29268293       0.29268293       0.29268293 1.0 
      0.28048780       0.28048780       0.28048780 1.0 
      0.26829268       0.26829268       0.26829268 1.0 
      0.25609756       0.25609756       0.25609756 1.0 
      0.24390244       0.24390244       0.24390244 1.0 
      0.23170732       0.23170732       0.23170732 1.0 
      0.21951220       0.21951220       0.21951220 1.0 
      0.20731707       0.20731707       0.20731707 1.0 
      0.19512195       0.19512195       0.19512195 1.0 
      0.18292683       0.18292683       0.18292683 1.0 
      0.17073171       0.17073171       0.17073171 1.0 
      0.15853659       0.15853659       0.15853659 1.0 
      0.14634146       0.14634146       0.14634146 1.0 
      0.13414634       0.13414634       0.13414634 1.0 
      0.12195122       0.12195122       0.12195122 1.0 
      0.10975610       0.10975610       0.10975610 1.0 
      0.09756098       0.09756098       0.09756098 1.0 
      0.08536585       0.08536585       0.08536585 1.0 
      0.07317073       0.07317073       0.07317073 1.0 
      0.06097561       0.06097561       0.06097561 1.0 
      0.04878049       0.04878049       0.04878049 1.0 
      0.03658537       0.03658537       0.03658537 1.0 
      0.02439024       0.02439024       0.02439024 1.0 
      0.01219512       0.01219512       0.01219512 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

