! Pwscf input file created with ciftopw.py 
! Compound: Ca5Hg3
&control
         calculation     = 'bands'
         prefix          = 'Ca5Hg3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           17.6827983746884598
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.6170629138356305
         celldm(5)       =           -0.6170629138356305
         celldm(6)       =            0.2341258276712614
         nat             =       16
         ntyp            =        2
         ecutwfc         =       46.00000000
         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 
Ca  40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
201
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000      -0.00000000       0.01785714 1.0 
      0.00000000      -0.00000000       0.03571429 1.0 
      0.00000000       0.00000000       0.05357143 1.0 
      0.00000000      -0.00000000       0.07142857 1.0 
      0.00000000      -0.00000000       0.08928571 1.0 
      0.00000000       0.00000000       0.10714286 1.0 
      0.00000000      -0.00000000       0.12500000 1.0 
      0.00000000      -0.00000000       0.14285714 1.0 
      0.00000000      -0.00000000       0.16071429 1.0 
      0.00000000      -0.00000000       0.17857143 1.0 
      0.00000000       0.00000000       0.19642857 1.0 
      0.00000000       0.00000000       0.21428571 1.0 
      0.00000000       0.00000000       0.23214286 1.0 
      0.00000000      -0.00000000       0.25000000 1.0 
      0.00000000       0.00000000       0.26785714 1.0 
      0.00000000      -0.00000000       0.28571429 1.0 
      0.00000000       0.00000000       0.30357143 1.0 
      0.00000000      -0.00000000       0.32142857 1.0 
     -0.00000000       0.00000000       0.33928571 1.0 
      0.00000000      -0.00000000       0.35714286 1.0 
      0.00000000       0.00000000       0.37500000 1.0 
      0.00000000       0.00000000       0.39285714 1.0 
      0.00000000       0.00000000       0.41071429 1.0 
      0.00000000       0.00000000       0.42857143 1.0 
      0.00000000       0.00000000       0.44642857 1.0 
      0.00000000       0.00000000       0.46428571 1.0 
      0.00000000       0.00000000       0.48214286 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
     -0.01723834       0.01723834       0.50000000 1.0 
     -0.03447668       0.03447668       0.50000000 1.0 
     -0.05171502       0.05171502       0.50000000 1.0 
     -0.06895337       0.06895337       0.50000000 1.0 
     -0.08619171       0.08619171       0.50000000 1.0 
     -0.10343005       0.10343005       0.50000000 1.0 
     -0.12066839       0.12066839       0.50000000 1.0 
     -0.13790673       0.13790673       0.50000000 1.0 
     -0.15514507       0.15514507       0.50000000 1.0 
     -0.15514507       0.15514507       0.50000000 1.0 
     -0.16746132       0.16746132       0.48768375 1.0 
     -0.17977757       0.17977757       0.47536751 1.0 
     -0.19209382       0.19209382       0.46305126 1.0 
     -0.20441006       0.20441006       0.45073501 1.0 
     -0.21672631       0.21672631       0.43841876 1.0 
     -0.22904256       0.22904256       0.42610252 1.0 
     -0.24135881       0.24135881       0.41378627 1.0 
     -0.25367505       0.25367505       0.40147002 1.0 
     -0.26599130       0.26599130       0.38915377 1.0 
     -0.27830755       0.27830755       0.37683753 1.0 
     -0.29062380       0.29062380       0.36452128 1.0 
     -0.30294004       0.30294004       0.35220503 1.0 
     -0.31525629       0.31525629       0.33988878 1.0 
     -0.32757254       0.32757254       0.32757254 1.0 
     -0.32757254       0.32757254       0.32757254 1.0 
     -0.31497359       0.31497359       0.31497359 1.0 
     -0.30237465       0.30237465       0.30237465 1.0 
     -0.28977571       0.28977571       0.28977571 1.0 
     -0.27717676       0.27717676       0.27717676 1.0 
     -0.26457782       0.26457782       0.26457782 1.0 
     -0.25197887       0.25197887       0.25197887 1.0 
     -0.23937993       0.23937993       0.23937993 1.0 
     -0.22678099       0.22678099       0.22678099 1.0 
     -0.21418204       0.21418204       0.21418204 1.0 
     -0.20158310       0.20158310       0.20158310 1.0 
     -0.18898416       0.18898416       0.18898416 1.0 
     -0.17638521       0.17638521       0.17638521 1.0 
     -0.16378627       0.16378627       0.16378627 1.0 
     -0.15118732       0.15118732       0.15118732 1.0 
     -0.13858838       0.13858838       0.13858838 1.0 
     -0.12598944       0.12598944       0.12598944 1.0 
     -0.11339049       0.11339049       0.11339049 1.0 
     -0.10079155       0.10079155       0.10079155 1.0 
     -0.08819261       0.08819261       0.08819261 1.0 
     -0.07559366       0.07559366       0.07559366 1.0 
     -0.06299472       0.06299472       0.06299472 1.0 
     -0.05039577       0.05039577       0.05039577 1.0 
     -0.03779683       0.03779683       0.03779683 1.0 
     -0.02519789       0.02519789       0.02519789 1.0 
     -0.01259894       0.01259894       0.01259894 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.02272727       0.02272727      -0.02272727 1.0 
      0.04545455       0.04545455      -0.04545455 1.0 
      0.06818182       0.06818182      -0.06818182 1.0 
      0.09090909       0.09090909      -0.09090909 1.0 
      0.11363636       0.11363636      -0.11363636 1.0 
      0.13636364       0.13636364      -0.13636364 1.0 
      0.15909091       0.15909091      -0.15909091 1.0 
      0.18181818       0.18181818      -0.18181818 1.0 
      0.20454545       0.20454545      -0.20454545 1.0 
      0.22727273       0.22727273      -0.22727273 1.0 
      0.25000000       0.25000000      -0.25000000 1.0 
      0.27272727       0.27272727      -0.27272727 1.0 
      0.29545455       0.29545455      -0.29545455 1.0 
      0.31818182       0.31818182      -0.31818182 1.0 
      0.34090909       0.34090909      -0.34090909 1.0 
      0.36363636       0.36363636      -0.36363636 1.0 
      0.38636364       0.38636364      -0.38636364 1.0 
      0.40909091       0.40909091      -0.40909091 1.0 
      0.43181818       0.43181818      -0.43181818 1.0 
      0.45454545       0.45454545      -0.45454545 1.0 
      0.47727273       0.47727273      -0.47727273 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.48768375       0.51231625      -0.48768375 1.0 
      0.47536751       0.52463249      -0.47536751 1.0 
      0.46305126       0.53694874      -0.46305126 1.0 
      0.45073501       0.54926499      -0.45073501 1.0 
      0.43841876       0.56158124      -0.43841876 1.0 
      0.42610252       0.57389748      -0.42610252 1.0 
      0.41378627       0.58621373      -0.41378627 1.0 
      0.40147002       0.59852998      -0.40147002 1.0 
      0.38915377       0.61084623      -0.38915377 1.0 
      0.37683753       0.62316247      -0.37683753 1.0 
      0.36452128       0.63547872      -0.36452128 1.0 
      0.35220503       0.64779497      -0.35220503 1.0 
      0.33988878       0.66011122      -0.33988878 1.0 
      0.32757254       0.67242746      -0.32757254 1.0 
      0.32757254       0.67242746      -0.32757254 1.0 
      0.30237465       0.65916381      -0.30237465 1.0 
      0.27717676       0.64590016      -0.27717676 1.0 
      0.25197887       0.63263651      -0.25197887 1.0 
      0.22678099       0.61937286      -0.22678099 1.0 
      0.20158310       0.60610921      -0.20158310 1.0 
      0.17638521       0.59284556      -0.17638521 1.0 
      0.15118732       0.57958191      -0.15118732 1.0 
      0.12598944       0.56631825      -0.12598944 1.0 
      0.10079155       0.55305460      -0.10079155 1.0 
      0.07559366       0.53979095      -0.07559366 1.0 
      0.05039577       0.52652730      -0.05039577 1.0 
      0.02519789       0.51326365      -0.02519789 1.0 
      0.00000000       0.50000000      -0.00000000 1.0 
      0.00000000       0.50000000      -0.00000000 1.0 
      0.01250000       0.48750000       0.01250000 1.0 
      0.02500000       0.47500000       0.02500000 1.0 
      0.03750000       0.46250000       0.03750000 1.0 
      0.05000000       0.45000000       0.05000000 1.0 
      0.06250000       0.43750000       0.06250000 1.0 
      0.07500000       0.42500000       0.07500000 1.0 
      0.08750000       0.41250000       0.08750000 1.0 
      0.10000000       0.40000000       0.10000000 1.0 
      0.11250000       0.38750000       0.11250000 1.0 
      0.12500000       0.37500000       0.12500000 1.0 
      0.13750000       0.36250000       0.13750000 1.0 
      0.15000000       0.35000000       0.15000000 1.0 
      0.16250000       0.33750000       0.16250000 1.0 
      0.17500000       0.32500000       0.17500000 1.0 
      0.18750000       0.31250000       0.18750000 1.0 
      0.20000000       0.30000000       0.20000000 1.0 
      0.21250000       0.28750000       0.21250000 1.0 
      0.22500000       0.27500000       0.22500000 1.0 
      0.23750000       0.26250000       0.23750000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.26785714       0.26785714       0.22106107 1.0 
      0.28571429       0.28571429       0.19212213 1.0 
      0.30357143       0.30357143       0.16318320 1.0 
      0.32142857       0.32142857       0.13424426 1.0 
      0.33928571       0.33928571       0.10530533 1.0 
      0.35714286       0.35714286       0.07636640 1.0 
      0.37500000       0.37500000       0.04742746 1.0 
      0.39285714       0.39285714       0.01848853 1.0 
      0.41071429       0.41071429      -0.01045040 1.0 
      0.42857143       0.42857143      -0.03938934 1.0 
      0.44642857       0.44642857      -0.06832827 1.0 
      0.46428571       0.46428571      -0.09726721 1.0 
      0.48214286       0.48214286      -0.12620614 1.0 
      0.50000000       0.50000000      -0.15514507 1.0 
      0.50000000       0.50000000      -0.15514507 1.0 
      0.50000000       0.50000000      -0.17329533 1.0 
      0.50000000       0.50000000      -0.19144559 1.0 
      0.50000000       0.50000000      -0.20959585 1.0 
      0.50000000       0.50000000      -0.22774611 1.0 
      0.50000000       0.50000000      -0.24589637 1.0 
      0.50000000       0.50000000      -0.26404663 1.0 
      0.50000000       0.50000000      -0.28219689 1.0 
      0.50000000       0.50000000      -0.30034715 1.0 
      0.50000000       0.50000000      -0.31849741 1.0 
      0.50000000       0.50000000      -0.33664767 1.0 
      0.50000000       0.50000000      -0.35479793 1.0 
      0.50000000       0.50000000      -0.37294819 1.0 
      0.50000000       0.50000000      -0.39109844 1.0 
      0.50000000       0.50000000      -0.40924870 1.0 
      0.50000000       0.50000000      -0.42739896 1.0 
      0.50000000       0.50000000      -0.44554922 1.0 
      0.50000000       0.50000000      -0.46369948 1.0 
      0.50000000       0.50000000      -0.48184974 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.02272727       0.02272727       0.47727273 1.0 
      0.04545455       0.04545455       0.45454545 1.0 
      0.06818182       0.06818182       0.43181818 1.0 
      0.09090909       0.09090909       0.40909091 1.0 
      0.11363636       0.11363636       0.38636364 1.0 
      0.13636364       0.13636364       0.36363636 1.0 
      0.15909091       0.15909091       0.34090909 1.0 
      0.18181818       0.18181818       0.31818182 1.0 
      0.20454545       0.20454545       0.29545455 1.0 
      0.22727273       0.22727273       0.27272727 1.0 
      0.25000000       0.25000000       0.25000000 1.0 

