! Pwscf input file created with ciftopw.py 
! Compound: CaTiSiO5
&control
         calculation     = 'bands'
         prefix          = 'CaTiSiO5'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.2895753629460973
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.2967278170255214
         celldm(4)       =            0.2441830954239229
         celldm(5)       =            0.2441830954239229
         celldm(6)       =           -0.2764719522735418
         nat             =       16
         ntyp            =        4
         ecutwfc         =       80.00000000
         ecutrho         =      324.00000000
         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
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ca  40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Ti  47.8670 Ti.rel-pbe-oncvpsp.UPF 
Si  28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
297
      0.00000000       0.00000000       0.00000000 1.0 
      0.00979262       0.00979262       0.00310072 1.0 
      0.01958523       0.01958523       0.00620145 1.0 
      0.02937785       0.02937785       0.00930217 1.0 
      0.03917047       0.03917047       0.01240290 1.0 
      0.04896308       0.04896308       0.01550362 1.0 
      0.05875570       0.05875570       0.01860435 1.0 
      0.06854831       0.06854831       0.02170507 1.0 
      0.07834093       0.07834093       0.02480579 1.0 
      0.08813355       0.08813355       0.02790652 1.0 
      0.09792616       0.09792616       0.03100724 1.0 
      0.10771878       0.10771878       0.03410797 1.0 
      0.11751140       0.11751140       0.03720869 1.0 
      0.12730401       0.12730401       0.04030942 1.0 
      0.13709663       0.13709663       0.04341014 1.0 
      0.14688924       0.14688924       0.04651087 1.0 
      0.15668186       0.15668186       0.04961159 1.0 
      0.16647448       0.16647448       0.05271231 1.0 
      0.17626709       0.17626709       0.05581304 1.0 
      0.18605971       0.18605971       0.05891376 1.0 
      0.19585233       0.19585233       0.06201449 1.0 
      0.20564494       0.20564494       0.06511521 1.0 
      0.21543756       0.21543756       0.06821594 1.0 
      0.22523017       0.22523017       0.07131666 1.0 
      0.23502279       0.23502279       0.07441738 1.0 
      0.24481541       0.24481541       0.07751811 1.0 
      0.25460802       0.25460802       0.08061883 1.0 
      0.26440064       0.26440064       0.08371956 1.0 
      0.27419326       0.27419326       0.08682028 1.0 
      0.28398587       0.28398587       0.08992101 1.0 
      0.29377849       0.29377849       0.09302173 1.0 
      0.30357110       0.30357110       0.09612245 1.0 
      0.31336372       0.31336372       0.09922318 1.0 
      0.32315634       0.32315634       0.10232390 1.0 
      0.33294895       0.33294895       0.10542463 1.0 
      0.34274157       0.34274157       0.10852535 1.0 
      0.35253419       0.35253419       0.11162608 1.0 
      0.36232680       0.36232680       0.11472680 1.0 
      0.37211942       0.37211942       0.11782752 1.0 
      0.38191203       0.38191203       0.12092825 1.0 
      0.39170465       0.39170465       0.12402897 1.0 
      0.39170465       0.39170465       0.12402897 1.0 
      0.39593119       0.39593119       0.14647391 1.0 
      0.40015774       0.40015774       0.16891886 1.0 
      0.40438428       0.40438428       0.19136380 1.0 
      0.40861082       0.40861082       0.21380874 1.0 
      0.41283736       0.41283736       0.23625368 1.0 
      0.41706391       0.41706391       0.25869862 1.0 
      0.42129045       0.42129045       0.28114356 1.0 
      0.42551699       0.42551699       0.30358850 1.0 
      0.42974353       0.42974353       0.32603344 1.0 
      0.43397007       0.43397007       0.34847838 1.0 
      0.43819662       0.43819662       0.37092332 1.0 
      0.44242316       0.44242316       0.39336826 1.0 
      0.44664970       0.44664970       0.41581321 1.0 
      0.45087624       0.45087624       0.43825815 1.0 
      0.45510279       0.45510279       0.46070309 1.0 
      0.45510279       0.45510279       0.46070309 1.0 
      0.45003094       0.45003094       0.47376916 1.0 
      0.44495909       0.44495909       0.48683523 1.0 
      0.43988723       0.43988723       0.49990130 1.0 
      0.43481538       0.43481538       0.51296737 1.0 
      0.42974353       0.42974353       0.52603344 1.0 
      0.42467168       0.42467168       0.53909951 1.0 
      0.41959983       0.41959983       0.55216558 1.0 
      0.41452798       0.41452798       0.56523165 1.0 
      0.40945613       0.40945613       0.57829773 1.0 
      0.40438428       0.40438428       0.59136380 1.0 
      0.39931243       0.39931243       0.60442987 1.0 
      0.39424058       0.39424058       0.61749594 1.0 
      0.38916873       0.38916873       0.63056201 1.0 
      0.38409687       0.38409687       0.64362808 1.0 
      0.37902502       0.37902502       0.65669415 1.0 
      0.37395317       0.37395317       0.66976022 1.0 
      0.36888132       0.36888132       0.68282629 1.0 
      0.36380947       0.36380947       0.69589236 1.0 
      0.35873762       0.35873762       0.70895843 1.0 
      0.35366577       0.35366577       0.72202451 1.0 
      0.34859392       0.34859392       0.73509058 1.0 
      0.34352207       0.34352207       0.74815665 1.0 
      0.33845022       0.33845022       0.76122272 1.0 
      0.33337836       0.33337836       0.77428879 1.0 
      0.32830651       0.32830651       0.78735486 1.0 
      0.32830651       0.32830651       0.78735486 1.0 
      0.31804694       0.31804694       0.77837502 1.0 
      0.30778736       0.30778736       0.76939518 1.0 
      0.29752778       0.29752778       0.76041534 1.0 
      0.28726820       0.28726820       0.75143550 1.0 
      0.27700862       0.27700862       0.74245566 1.0 
      0.26674904       0.26674904       0.73347582 1.0 
      0.25648946       0.25648946       0.72449598 1.0 
      0.24622989       0.24622989       0.71551614 1.0 
      0.23597031       0.23597031       0.70653631 1.0 
      0.22571073       0.22571073       0.69755647 1.0 
      0.21545115       0.21545115       0.68857663 1.0 
      0.20519157       0.20519157       0.67959679 1.0 
      0.19493199       0.19493199       0.67061695 1.0 
      0.18467241       0.18467241       0.66163711 1.0 
      0.17441284       0.17441284       0.65265727 1.0 
      0.16415326       0.16415326       0.64367743 1.0 
      0.15389368       0.15389368       0.63469759 1.0 
      0.14363410       0.14363410       0.62571775 1.0 
      0.13337452       0.13337452       0.61673791 1.0 
      0.12311494       0.12311494       0.60775807 1.0 
      0.11285536       0.11285536       0.59877823 1.0 
      0.10259579       0.10259579       0.58979839 1.0 
      0.09233621       0.09233621       0.58081855 1.0 
      0.08207663       0.08207663       0.57183871 1.0 
      0.07181705       0.07181705       0.56285888 1.0 
      0.06155747       0.06155747       0.55387904 1.0 
      0.05129789       0.05129789       0.54489920 1.0 
      0.04103831       0.04103831       0.53591936 1.0 
      0.03077874       0.03077874       0.52693952 1.0 
      0.02051916       0.02051916       0.51795968 1.0 
      0.01025958       0.01025958       0.50897984 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.01351351      -0.01351351       0.50000000 1.0 
      0.02702703      -0.02702703       0.50000000 1.0 
      0.04054054      -0.04054054       0.50000000 1.0 
      0.05405405      -0.05405405       0.50000000 1.0 
      0.06756757      -0.06756757       0.50000000 1.0 
      0.08108108      -0.08108108       0.50000000 1.0 
      0.09459459      -0.09459459       0.50000000 1.0 
      0.10810811      -0.10810811       0.50000000 1.0 
      0.12162162      -0.12162162       0.50000000 1.0 
      0.13513514      -0.13513514       0.50000000 1.0 
      0.14864865      -0.14864865       0.50000000 1.0 
      0.16216216      -0.16216216       0.50000000 1.0 
      0.17567568      -0.17567568       0.50000000 1.0 
      0.18918919      -0.18918919       0.50000000 1.0 
      0.20270270      -0.20270270       0.50000000 1.0 
      0.21621622      -0.21621622       0.50000000 1.0 
      0.22972973      -0.22972973       0.50000000 1.0 
      0.24324324      -0.24324324       0.50000000 1.0 
      0.25675676      -0.25675676       0.50000000 1.0 
      0.27027027      -0.27027027       0.50000000 1.0 
      0.28378378      -0.28378378       0.50000000 1.0 
      0.29729730      -0.29729730       0.50000000 1.0 
      0.31081081      -0.31081081       0.50000000 1.0 
      0.32432432      -0.32432432       0.50000000 1.0 
      0.33783784      -0.33783784       0.50000000 1.0 
      0.35135135      -0.35135135       0.50000000 1.0 
      0.36486486      -0.36486486       0.50000000 1.0 
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      0.41891892      -0.41891892       0.50000000 1.0 
      0.43243243      -0.43243243       0.50000000 1.0 
      0.44594595      -0.44594595       0.50000000 1.0 
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      0.51795889      -0.48204111       0.51571876 1.0 
      0.52693833      -0.47306167       0.52357815 1.0 
      0.53591777      -0.46408223       0.53143753 1.0 
      0.54489721      -0.45510279       0.53929691 1.0 
      0.67169349      -0.32830651       0.21264514 1.0 
      0.66746694      -0.33253306       0.19020020 1.0 
      0.66324040      -0.33675960       0.16775526 1.0 
      0.65901386      -0.34098614       0.14531032 1.0 
      0.65478732      -0.34521268       0.12286538 1.0 
      0.65056077      -0.34943923       0.10042044 1.0 
      0.64633423      -0.35366577       0.07797549 1.0 
      0.64210769      -0.35789231       0.05553055 1.0 
      0.63788115      -0.36211885       0.03308561 1.0 
      0.63365460      -0.36634540       0.01064067 1.0 
      0.62942806      -0.37057194      -0.01180427 1.0 
      0.62520152      -0.37479848      -0.03424921 1.0 
      0.62097498      -0.37902502      -0.05669415 1.0 
      0.61674843      -0.38325157      -0.07913909 1.0 
      0.61252189      -0.38747811      -0.10158403 1.0 
      0.60829535      -0.39170465      -0.12402897 1.0 
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      0.60107566      -0.39892434      -0.11576038 1.0 
      0.59385597      -0.40614403      -0.10749178 1.0 
      0.58663628      -0.41336372      -0.09922318 1.0 
      0.57941659      -0.42058341      -0.09095458 1.0 
      0.57219690      -0.42780310      -0.08268598 1.0 
      0.56497721      -0.43502279      -0.07441738 1.0 
      0.55775752      -0.44224248      -0.06614879 1.0 
      0.55053783      -0.44946217      -0.05788019 1.0 
      0.54331814      -0.45668186      -0.04961159 1.0 
      0.53609845      -0.46390155      -0.04134299 1.0 
      0.52887876      -0.47112124      -0.03307439 1.0 
      0.52165907      -0.47834093      -0.02480579 1.0 
      0.51443938      -0.48556062      -0.01653720 1.0 
      0.50721969      -0.49278031      -0.00826860 1.0 
      0.50000000      -0.50000000      -0.00000000 1.0 
      0.50000000      -0.50000000      -0.00000000 1.0 
      0.48648649      -0.48648649      -0.00000000 1.0 
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      0.45945946      -0.45945946      -0.00000000 1.0 
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      0.39189189      -0.39189189      -0.00000000 1.0 
      0.37837838      -0.37837838      -0.00000000 1.0 
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      0.32432432      -0.32432432      -0.00000000 1.0 
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      0.45454545       0.00000000       0.45454545 1.0 
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      0.42424242       0.00000000       0.42424242 1.0 
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      0.36363636       0.00000000       0.36363636 1.0 
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      0.33333333       0.00000000       0.33333333 1.0 
      0.31818182       0.00000000       0.31818182 1.0 
      0.30303030       0.00000000       0.30303030 1.0 
      0.28787879       0.00000000       0.28787879 1.0 
      0.27272727       0.00000000       0.27272727 1.0 
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      0.12121212       0.00000000       0.12121212 1.0 
      0.10606061      -0.00000000       0.10606061 1.0 
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      0.03030303       0.00000000       0.03030303 1.0 
      0.01515152      -0.00000000       0.01515152 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

