! Pwscf input file created with ciftopw.py 
! Compound: HgPSe3
&control
         calculation     = 'bands'
         prefix          = 'HgPSe3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.5072453588237824
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            2.0608744572021442
         celldm(4)       =            0.0779015529675243
         celldm(5)       =            0.0779015529675243
         celldm(6)       =           -0.5147790673253404
         nat             =       20
         ntyp            =        3
         ecutwfc         =       43.00000000
         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 
Se  78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 P  30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
246
      0.00000000       0.00000000       0.00000000 1.0 
      0.01000246       0.01000246       0.00160585 1.0 
      0.02000492       0.02000492       0.00321170 1.0 
      0.03000738       0.03000738       0.00481754 1.0 
      0.04000984       0.04000984       0.00642339 1.0 
      0.05001229       0.05001229       0.00802924 1.0 
      0.06001475       0.06001475       0.00963509 1.0 
      0.07001721       0.07001721       0.01124094 1.0 
      0.08001967       0.08001967       0.01284678 1.0 
      0.09002213       0.09002213       0.01445263 1.0 
      0.10002459       0.10002459       0.01605848 1.0 
      0.11002705       0.11002705       0.01766433 1.0 
      0.12002951       0.12002951       0.01927018 1.0 
      0.13003196       0.13003196       0.02087602 1.0 
      0.14003442       0.14003442       0.02248187 1.0 
      0.15003688       0.15003688       0.02408772 1.0 
      0.16003934       0.16003934       0.02569357 1.0 
      0.17004180       0.17004180       0.02729942 1.0 
      0.18004426       0.18004426       0.02890526 1.0 
      0.19004672       0.19004672       0.03051111 1.0 
      0.20004918       0.20004918       0.03211696 1.0 
      0.21005163       0.21005163       0.03372281 1.0 
      0.22005409       0.22005409       0.03532865 1.0 
      0.23005655       0.23005655       0.03693450 1.0 
      0.24005901       0.24005901       0.03854035 1.0 
      0.25006147       0.25006147       0.04014620 1.0 
      0.26006393       0.26006393       0.04175205 1.0 
      0.27006639       0.27006639       0.04335789 1.0 
      0.28006885       0.28006885       0.04496374 1.0 
      0.29007130       0.29007130       0.04656959 1.0 
      0.30007376       0.30007376       0.04817544 1.0 
      0.31007622       0.31007622       0.04978129 1.0 
      0.32007868       0.32007868       0.05138713 1.0 
      0.33008114       0.33008114       0.05299298 1.0 
      0.33008114       0.33008114       0.05299298 1.0 
      0.33170252       0.33170252       0.09588651 1.0 
      0.33332391       0.33332391       0.13878004 1.0 
      0.33494530       0.33494530       0.18167357 1.0 
      0.33656668       0.33656668       0.22456709 1.0 
      0.33818807       0.33818807       0.26746062 1.0 
      0.33980945       0.33980945       0.31035415 1.0 
      0.34143084       0.34143084       0.35324768 1.0 
      0.34305222       0.34305222       0.39614120 1.0 
      0.34305222       0.34305222       0.39614120 1.0 
      0.34016976       0.34016976       0.43099715 1.0 
      0.33728730       0.33728730       0.46585311 1.0 
      0.33440483       0.33440483       0.50070906 1.0 
      0.33152237       0.33152237       0.53556501 1.0 
      0.32863991       0.32863991       0.57042096 1.0 
      0.32575744       0.32575744       0.60527691 1.0 
      0.32287498       0.32287498       0.64013286 1.0 
      0.31999252       0.31999252       0.67498881 1.0 
      0.31711005       0.31711005       0.70984476 1.0 
      0.31711005       0.31711005       0.70984476 1.0 
      0.30688070       0.30688070       0.70307557 1.0 
      0.29665134       0.29665134       0.69630639 1.0 
      0.28642198       0.28642198       0.68953720 1.0 
      0.27619263       0.27619263       0.68276802 1.0 
      0.26596327       0.26596327       0.67599883 1.0 
      0.25573391       0.25573391       0.66922965 1.0 
      0.24550456       0.24550456       0.66246046 1.0 
      0.23527520       0.23527520       0.65569127 1.0 
      0.22504584       0.22504584       0.64892209 1.0 
      0.21481649       0.21481649       0.64215290 1.0 
      0.20458713       0.20458713       0.63538372 1.0 
      0.19435777       0.19435777       0.62861453 1.0 
      0.18412842       0.18412842       0.62184534 1.0 
      0.17389906       0.17389906       0.61507616 1.0 
      0.16366970       0.16366970       0.60830697 1.0 
      0.15344035       0.15344035       0.60153779 1.0 
      0.14321099       0.14321099       0.59476860 1.0 
      0.13298164       0.13298164       0.58799942 1.0 
      0.12275228       0.12275228       0.58123023 1.0 
      0.11252292       0.11252292       0.57446104 1.0 
      0.10229357       0.10229357       0.56769186 1.0 
      0.09206421       0.09206421       0.56092267 1.0 
      0.08183485       0.08183485       0.55415349 1.0 
      0.07160550       0.07160550       0.54738430 1.0 
      0.06137614       0.06137614       0.54061511 1.0 
      0.05114678       0.05114678       0.53384593 1.0 
      0.04091743       0.04091743       0.52707674 1.0 
      0.03068807       0.03068807       0.52030756 1.0 
      0.02045871       0.02045871       0.51353837 1.0 
      0.01022936       0.01022936       0.50676919 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.01785714      -0.01785714       0.50000000 1.0 
      0.03571429      -0.03571429       0.50000000 1.0 
      0.05357143      -0.05357143       0.50000000 1.0 
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      0.10714286      -0.10714286       0.50000000 1.0 
      0.12500000      -0.12500000       0.50000000 1.0 
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      0.16071429      -0.16071429       0.50000000 1.0 
      0.17857143      -0.17857143       0.50000000 1.0 
      0.19642857      -0.19642857       0.50000000 1.0 
      0.21428571      -0.21428571       0.50000000 1.0 
      0.23214286      -0.23214286       0.50000000 1.0 
      0.25000000      -0.25000000       0.50000000 1.0 
      0.26785714      -0.26785714       0.50000000 1.0 
      0.28571429      -0.28571429       0.50000000 1.0 
      0.30357143      -0.30357143       0.50000000 1.0 
      0.32142857      -0.32142857       0.50000000 1.0 
      0.33928571      -0.33928571       0.50000000 1.0 
      0.35714286      -0.35714286       0.50000000 1.0 
      0.37500000      -0.37500000       0.50000000 1.0 
      0.39285714      -0.39285714       0.50000000 1.0 
      0.41071429      -0.41071429       0.50000000 1.0 
      0.42857143      -0.42857143       0.50000000 1.0 
      0.44642857      -0.44642857       0.50000000 1.0 
      0.46428571      -0.46428571       0.50000000 1.0 
      0.48214286      -0.48214286       0.50000000 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.50980924      -0.49019076       0.50649117 1.0 
      0.51961847      -0.48038153       0.51298235 1.0 
      0.52942771      -0.47057229       0.51947352 1.0 
      0.53923694      -0.46076306       0.52596470 1.0 
      0.54904618      -0.45095382       0.53245587 1.0 
      0.55885542      -0.44114458       0.53894705 1.0 
      0.56866465      -0.43133535       0.54543822 1.0 
      0.57847389      -0.42152611       0.55192940 1.0 
      0.58828312      -0.41171688       0.55842057 1.0 
      0.59809236      -0.40190764       0.56491175 1.0 
      0.60790160      -0.39209840       0.57140292 1.0 
      0.61771083      -0.38228917       0.57789410 1.0 
      0.62752007      -0.37247993       0.58438527 1.0 
      0.63732930      -0.36267070       0.59087645 1.0 
      0.64713854      -0.35286146       0.59736762 1.0 
      0.65694778      -0.34305222       0.60385880 1.0 
      0.68288995      -0.31711005       0.29015524 1.0 
      0.68126856      -0.31873144       0.24726171 1.0 
      0.67964718      -0.32035282       0.20436818 1.0 
      0.67802579      -0.32197421       0.16147466 1.0 
      0.67640440      -0.32359560       0.11858113 1.0 
      0.67478302      -0.32521698       0.07568760 1.0 
      0.67316163      -0.32683837       0.03279407 1.0 
      0.67154025      -0.32845975      -0.01009945 1.0 
      0.66991886      -0.33008114      -0.05299298 1.0 
      0.66991886      -0.33008114      -0.05299298 1.0 
      0.65992363      -0.34007637      -0.04987575 1.0 
      0.64992841      -0.35007159      -0.04675851 1.0 
      0.63993318      -0.36006682      -0.04364128 1.0 
      0.62993795      -0.37006205      -0.04052405 1.0 
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      0.57996182      -0.42003818      -0.02493787 1.0 
      0.56996659      -0.43003341      -0.02182064 1.0 
      0.55997136      -0.44002864      -0.01870341 1.0 
      0.54997614      -0.45002386      -0.01558617 1.0 
      0.53998091      -0.46001909      -0.01246894 1.0 
      0.52998568      -0.47001432      -0.00935170 1.0 
      0.51999045      -0.48000955      -0.00623447 1.0 
      0.50999523      -0.49000477      -0.00311723 1.0 
      0.50000000      -0.50000000      -0.00000000 1.0 
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      0.48214286      -0.48214286      -0.00000000 1.0 
      0.46428571      -0.46428571      -0.00000000 1.0 
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      0.42857143      -0.42857143      -0.00000000 1.0 
      0.41071429      -0.41071429      -0.00000000 1.0 
      0.39285714      -0.39285714      -0.00000000 1.0 
      0.37500000      -0.37500000      -0.00000000 1.0 
      0.35714286      -0.35714286      -0.00000000 1.0 
      0.33928571      -0.33928571      -0.00000000 1.0 
      0.32142857      -0.32142857      -0.00000000 1.0 
      0.30357143      -0.30357143      -0.00000000 1.0 
      0.28571429      -0.28571429      -0.00000000 1.0 
      0.26785714      -0.26785714      -0.00000000 1.0 
      0.25000000      -0.25000000      -0.00000000 1.0 
      0.23214286      -0.23214286      -0.00000000 1.0 
      0.21428571      -0.21428571      -0.00000000 1.0 
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      0.03571429      -0.03571429      -0.00000000 1.0 
      0.01785714      -0.01785714      -0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
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      0.16071429       0.00000000       0.00000000 1.0 
      0.17857143       0.00000000      -0.00000000 1.0 
      0.19642857       0.00000000       0.00000000 1.0 
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      0.23214286       0.00000000      -0.00000000 1.0 
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      0.26785714       0.00000000      -0.00000000 1.0 
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      0.30357143       0.00000000      -0.00000000 1.0 
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      0.33928571       0.00000000       0.00000000 1.0 
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      0.37500000       0.00000000       0.00000000 1.0 
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      0.43103448       0.00000000       0.43103448 1.0 
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      0.39655172       0.00000000       0.39655172 1.0 
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      0.34482759      -0.00000000       0.34482759 1.0 
      0.32758621       0.00000000       0.32758621 1.0 
      0.31034483       0.00000000       0.31034483 1.0 
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      0.20689655       0.00000000       0.20689655 1.0 
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      0.06896552      -0.00000000       0.06896552 1.0 
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      0.01724138       0.00000000       0.01724138 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

