! Pwscf input file created with ciftopw.py 
! Compound: BaTi2O5
&control
         calculation     = 'bands'
         prefix          = 'BaTi2O5'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           16.3944056273498227
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0847155318529953
         celldm(4)       =            0.2207954424808719
         celldm(5)       =            0.2207954424808719
         celldm(6)       =            0.8971354342001761
         nat             =       24
         ntyp            =        3
         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
Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ti  47.8670 Ti.rel-pbe-oncvpsp.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
314
      0.00000000       0.00000000       0.00000000 1.0 
      0.02500000       0.02500000       0.00000000 1.0 
      0.05000000       0.05000000       0.00000000 1.0 
      0.07500000       0.07500000       0.00000000 1.0 
      0.10000000       0.10000000       0.00000000 1.0 
      0.12500000       0.12500000       0.00000000 1.0 
      0.15000000       0.15000000       0.00000000 1.0 
      0.17500000       0.17500000       0.00000000 1.0 
      0.20000000       0.20000000       0.00000000 1.0 
      0.22500000       0.22500000       0.00000000 1.0 
      0.25000000       0.25000000       0.00000000 1.0 
      0.27500000       0.27500000       0.00000000 1.0 
      0.30000000       0.30000000       0.00000000 1.0 
      0.32500000       0.32500000       0.00000000 1.0 
      0.35000000       0.35000000       0.00000000 1.0 
      0.37500000       0.37500000       0.00000000 1.0 
      0.40000000       0.40000000       0.00000000 1.0 
      0.42500000       0.42500000       0.00000000 1.0 
      0.45000000       0.45000000       0.00000000 1.0 
      0.47500000       0.47500000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50572861       0.50572861       0.02814332 1.0 
      0.51145723       0.51145723       0.05628664 1.0 
      0.51718584       0.51718584       0.08442995 1.0 
      0.52291445       0.52291445       0.11257327 1.0 
      0.52864307       0.52864307       0.14071659 1.0 
      0.53437168       0.53437168       0.16885991 1.0 
      0.54010030       0.54010030       0.19700322 1.0 
      0.54582891       0.54582891       0.22514654 1.0 
      0.55155752       0.55155752       0.25328986 1.0 
      0.55728614       0.55728614       0.28143318 1.0 
      0.56301475       0.56301475       0.30957650 1.0 
      0.56874336       0.56874336       0.33771981 1.0 
      0.57447198       0.57447198       0.36586313 1.0 
      0.58020059       0.58020059       0.39400645 1.0 
      0.58020059       0.58020059       0.39400645 1.0 
      0.56683383       0.56683383       0.41167204 1.0 
      0.55346706       0.55346706       0.42933763 1.0 
      0.54010030       0.54010030       0.44700322 1.0 
      0.52673353       0.52673353       0.46466882 1.0 
      0.51336677       0.51336677       0.48233441 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50619302       0.49380698       0.50000000 1.0 
      0.51238604       0.48761396       0.50000000 1.0 
      0.51857905       0.48142095       0.50000000 1.0 
      0.52477207       0.47522793       0.50000000 1.0 
      0.53096509       0.46903491       0.50000000 1.0 
      0.53715811       0.46284189       0.50000000 1.0 
      0.54335113       0.45664887       0.50000000 1.0 
      0.54954415       0.45045585       0.50000000 1.0 
      0.55573716       0.44426284       0.50000000 1.0 
      0.56193018       0.43806982       0.50000000 1.0 
      0.56812320       0.43187680       0.50000000 1.0 
      0.57431622       0.42568378       0.50000000 1.0 
      0.58050924       0.41949076       0.50000000 1.0 
      0.58670225       0.41329775       0.50000000 1.0 
      0.59289527       0.40710473       0.50000000 1.0 
      0.59908829       0.40091171       0.50000000 1.0 
      0.60528131       0.39471869       0.50000000 1.0 
      0.61147433       0.38852567       0.50000000 1.0 
      0.61766735       0.38233265       0.50000000 1.0 
      0.62386036       0.37613964       0.50000000 1.0 
      0.63005338       0.36994662       0.50000000 1.0 
      0.63624640       0.36375360       0.50000000 1.0 
      0.64243942       0.35756058       0.50000000 1.0 
      0.64863244       0.35136756       0.50000000 1.0 
      0.65482545       0.34517455       0.50000000 1.0 
      0.66101847       0.33898153       0.50000000 1.0 
      0.66721149       0.33278851       0.50000000 1.0 
      0.67340451       0.32659549       0.50000000 1.0 
      0.67959753       0.32040247       0.50000000 1.0 
      0.68579055       0.31420945       0.50000000 1.0 
      0.69198356       0.30801644       0.50000000 1.0 
      0.69817658       0.30182342       0.50000000 1.0 
      0.70436960       0.29563040       0.50000000 1.0 
      0.71056262       0.28943738       0.50000000 1.0 
      0.71675564       0.28324436       0.50000000 1.0 
      0.72294865       0.27705135       0.50000000 1.0 
      0.72914167       0.27085833       0.50000000 1.0 
      0.73533469       0.26466531       0.50000000 1.0 
      0.74152771       0.25847229       0.50000000 1.0 
      0.25847229      -0.25847229       0.50000000 1.0 
      0.25231819      -0.25231819       0.50000000 1.0 
      0.24616409      -0.24616409       0.50000000 1.0 
      0.24000998      -0.24000998       0.50000000 1.0 
      0.23385588      -0.23385588       0.50000000 1.0 
      0.22770178      -0.22770178       0.50000000 1.0 
      0.22154768      -0.22154768       0.50000000 1.0 
      0.21539358      -0.21539358       0.50000000 1.0 
      0.20923947      -0.20923947       0.50000000 1.0 
      0.20308537      -0.20308537       0.50000000 1.0 
      0.19693127      -0.19693127       0.50000000 1.0 
      0.19077717      -0.19077717       0.50000000 1.0 
      0.18462307      -0.18462307       0.50000000 1.0 
      0.17846896      -0.17846896       0.50000000 1.0 
      0.17231486      -0.17231486       0.50000000 1.0 
      0.16616076      -0.16616076       0.50000000 1.0 
      0.16000666      -0.16000666       0.50000000 1.0 
      0.15385255      -0.15385255       0.50000000 1.0 
      0.14769845      -0.14769845       0.50000000 1.0 
      0.14154435      -0.14154435       0.50000000 1.0 
      0.13539025      -0.13539025       0.50000000 1.0 
      0.12923615      -0.12923615       0.50000000 1.0 
      0.12308204      -0.12308204       0.50000000 1.0 
      0.11692794      -0.11692794       0.50000000 1.0 
      0.11077384      -0.11077384       0.50000000 1.0 
      0.10461974      -0.10461974       0.50000000 1.0 
      0.09846563      -0.09846563       0.50000000 1.0 
      0.09231153      -0.09231153       0.50000000 1.0 
      0.08615743      -0.08615743       0.50000000 1.0 
      0.08000333      -0.08000333       0.50000000 1.0 
      0.07384923      -0.07384923       0.50000000 1.0 
      0.06769512      -0.06769512       0.50000000 1.0 
      0.06154102      -0.06154102       0.50000000 1.0 
      0.05538692      -0.05538692       0.50000000 1.0 
      0.04923282      -0.04923282       0.50000000 1.0 
      0.04307872      -0.04307872       0.50000000 1.0 
      0.03692461      -0.03692461       0.50000000 1.0 
      0.03077051      -0.03077051       0.50000000 1.0 
      0.02461641      -0.02461641       0.50000000 1.0 
      0.01846231      -0.01846231       0.50000000 1.0 
      0.01230820      -0.01230820       0.50000000 1.0 
      0.00615410      -0.00615410       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.02623746       0.02623746       0.50662460 1.0 
      0.05247493       0.05247493       0.51324919 1.0 
      0.07871239       0.07871239       0.51987379 1.0 
      0.10494985       0.10494985       0.52649839 1.0 
      0.13118731       0.13118731       0.53312298 1.0 
      0.15742478       0.15742478       0.53974758 1.0 
      0.18366224       0.18366224       0.54637218 1.0 
      0.20989970       0.20989970       0.55299678 1.0 
      0.23613717       0.23613717       0.55962137 1.0 
      0.26237463       0.26237463       0.56624597 1.0 
      0.28861209       0.28861209       0.57287057 1.0 
      0.31484956       0.31484956       0.57949516 1.0 
      0.34108702       0.34108702       0.58611976 1.0 
      0.36732448       0.36732448       0.59274436 1.0 
      0.39356194       0.39356194       0.59936895 1.0 
      0.41979941       0.41979941       0.60599355 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50620290       0.49379710       0.00000000 1.0 
      0.51240581       0.48759419       0.00000000 1.0 
      0.51860871       0.48139129       0.00000000 1.0 
      0.52481162       0.47518838       0.00000000 1.0 
      0.53101452       0.46898548       0.00000000 1.0 
      0.53721742       0.46278258       0.00000000 1.0 
      0.54342033       0.45657967       0.00000000 1.0 
      0.54962323       0.45037677       0.00000000 1.0 
      0.55582614       0.44417386       0.00000000 1.0 
      0.56202904       0.43797096       0.00000000 1.0 
      0.56823194       0.43176806       0.00000000 1.0 
      0.57443485       0.42556515       0.00000000 1.0 
      0.58063775       0.41936225       0.00000000 1.0 
      0.58684066       0.41315934       0.00000000 1.0 
      0.59304356       0.40695644       0.00000000 1.0 
      0.59924646       0.40075354       0.00000000 1.0 
      0.60544937       0.39455063       0.00000000 1.0 
      0.61165227       0.38834773       0.00000000 1.0 
      0.61785518       0.38214482       0.00000000 1.0 
      0.62405808       0.37594192       0.00000000 1.0 
      0.63026098       0.36973902       0.00000000 1.0 
      0.63646389       0.36353611       0.00000000 1.0 
      0.64266679       0.35733321       0.00000000 1.0 
      0.64886970       0.35113030       0.00000000 1.0 
      0.65507260       0.34492740       0.00000000 1.0 
      0.66127550       0.33872450       0.00000000 1.0 
      0.66747841       0.33252159       0.00000000 1.0 
      0.67368131       0.32631869       0.00000000 1.0 
      0.67988421       0.32011579       0.00000000 1.0 
      0.68608712       0.31391288       0.00000000 1.0 
      0.69229002       0.30770998       0.00000000 1.0 
      0.69849293       0.30150707       0.00000000 1.0 
      0.70469583       0.29530417       0.00000000 1.0 
      0.71089873       0.28910127       0.00000000 1.0 
      0.71710164       0.28289836       0.00000000 1.0 
      0.72330454       0.27669546       0.00000000 1.0 
      0.72950745       0.27049255       0.00000000 1.0 
      0.73571035       0.26428965       0.00000000 1.0 
      0.26428965      -0.26428965       0.00000000 1.0 
      0.25814338      -0.25814338       0.00000000 1.0 
      0.25199711      -0.25199711       0.00000000 1.0 
      0.24585084      -0.24585084       0.00000000 1.0 
      0.23970457      -0.23970457       0.00000000 1.0 
      0.23355829      -0.23355829       0.00000000 1.0 
      0.22741202      -0.22741202       0.00000000 1.0 
      0.22126575      -0.22126575       0.00000000 1.0 
      0.21511948      -0.21511948       0.00000000 1.0 
      0.20897321      -0.20897321       0.00000000 1.0 
      0.20282694      -0.20282694       0.00000000 1.0 
      0.19668067      -0.19668067       0.00000000 1.0 
      0.19053440      -0.19053440       0.00000000 1.0 
      0.18438813      -0.18438813       0.00000000 1.0 
      0.17824186      -0.17824186       0.00000000 1.0 
      0.17209559      -0.17209559       0.00000000 1.0 
      0.16594931      -0.16594931       0.00000000 1.0 
      0.15980304      -0.15980304       0.00000000 1.0 
      0.15365677      -0.15365677       0.00000000 1.0 
      0.14751050      -0.14751050       0.00000000 1.0 
      0.14136423      -0.14136423       0.00000000 1.0 
      0.13521796      -0.13521796       0.00000000 1.0 
      0.12907169      -0.12907169       0.00000000 1.0 
      0.12292542      -0.12292542       0.00000000 1.0 
      0.11677915      -0.11677915       0.00000000 1.0 
      0.11063288      -0.11063288       0.00000000 1.0 
      0.10448661      -0.10448661       0.00000000 1.0 
      0.09834033      -0.09834033       0.00000000 1.0 
      0.09219406      -0.09219406       0.00000000 1.0 
      0.08604779      -0.08604779       0.00000000 1.0 
      0.07990152      -0.07990152       0.00000000 1.0 
      0.07375525      -0.07375525       0.00000000 1.0 
      0.06760898      -0.06760898       0.00000000 1.0 
      0.06146271      -0.06146271       0.00000000 1.0 
      0.05531644      -0.05531644       0.00000000 1.0 
      0.04917017      -0.04917017       0.00000000 1.0 
      0.04302390      -0.04302390       0.00000000 1.0 
      0.03687763      -0.03687763       0.00000000 1.0 
      0.03073135      -0.03073135       0.00000000 1.0 
      0.02458508      -0.02458508       0.00000000 1.0 
      0.01843881      -0.01843881       0.00000000 1.0 
      0.01229254      -0.01229254       0.00000000 1.0 
      0.00614627      -0.00614627       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01190476      -0.00000000       0.00000000 1.0 
      0.02380952      -0.00000000       0.00000000 1.0 
      0.03571429      -0.00000000       0.00000000 1.0 
      0.04761905      -0.00000000       0.00000000 1.0 
      0.05952381       0.00000000       0.00000000 1.0 
      0.07142857      -0.00000000       0.00000000 1.0 
      0.08333333       0.00000000       0.00000000 1.0 
      0.09523810      -0.00000000       0.00000000 1.0 
      0.10714286      -0.00000000      -0.00000000 1.0 
      0.11904762       0.00000000       0.00000000 1.0 
      0.13095238       0.00000000       0.00000000 1.0 
      0.14285714      -0.00000000       0.00000000 1.0 
      0.15476190       0.00000000       0.00000000 1.0 
      0.16666667       0.00000000       0.00000000 1.0 
      0.17857143      -0.00000000       0.00000000 1.0 
      0.19047619      -0.00000000       0.00000000 1.0 
      0.20238095      -0.00000000       0.00000000 1.0 
      0.21428571      -0.00000000      -0.00000000 1.0 
      0.22619048       0.00000000       0.00000000 1.0 
      0.23809524       0.00000000       0.00000000 1.0 
      0.25000000       0.00000000       0.00000000 1.0 
      0.26190476       0.00000000       0.00000000 1.0 
      0.27380952      -0.00000000       0.00000000 1.0 
      0.28571429      -0.00000000       0.00000000 1.0 
      0.29761905       0.00000000       0.00000000 1.0 
      0.30952381       0.00000000       0.00000000 1.0 
      0.32142857       0.00000000      -0.00000000 1.0 
      0.33333333       0.00000000       0.00000000 1.0 
      0.34523810      -0.00000000       0.00000000 1.0 
      0.35714286      -0.00000000       0.00000000 1.0 
      0.36904762      -0.00000000       0.00000000 1.0 
      0.38095238      -0.00000000       0.00000000 1.0 
      0.39285714      -0.00000000       0.00000000 1.0 
      0.40476190      -0.00000000       0.00000000 1.0 
      0.41666667      -0.00000000       0.00000000 1.0 
      0.42857143      -0.00000000      -0.00000000 1.0 
      0.44047619      -0.00000000       0.00000000 1.0 
      0.45238095       0.00000000       0.00000000 1.0 
      0.46428571       0.00000000       0.00000000 1.0 
      0.47619048       0.00000000       0.00000000 1.0 
      0.48809524       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.48863636      -0.00000000       0.48863636 1.0 
      0.47727273      -0.00000000       0.47727273 1.0 
      0.46590909      -0.00000000       0.46590909 1.0 
      0.45454545      -0.00000000       0.45454545 1.0 
      0.44318182       0.00000000       0.44318182 1.0 
      0.43181818      -0.00000000       0.43181818 1.0 
      0.42045455       0.00000000       0.42045455 1.0 
      0.40909091      -0.00000000       0.40909091 1.0 
      0.39772727       0.00000000       0.39772727 1.0 
      0.38636364      -0.00000000       0.38636364 1.0 
      0.37500000      -0.00000000       0.37500000 1.0 
      0.36363636      -0.00000000       0.36363636 1.0 
      0.35227273      -0.00000000       0.35227273 1.0 
      0.34090909      -0.00000000       0.34090909 1.0 
      0.32954545      -0.00000000       0.32954545 1.0 
      0.31818182       0.00000000       0.31818182 1.0 
      0.30681818       0.00000000       0.30681818 1.0 
      0.29545455      -0.00000000       0.29545455 1.0 
      0.28409091      -0.00000000       0.28409091 1.0 
      0.27272727      -0.00000000       0.27272727 1.0 
      0.26136364       0.00000000       0.26136364 1.0 
      0.25000000       0.00000000       0.25000000 1.0 
      0.23863636      -0.00000000       0.23863636 1.0 
      0.22727273      -0.00000000       0.22727273 1.0 
      0.21590909       0.00000000       0.21590909 1.0 
      0.20454545       0.00000000       0.20454545 1.0 
      0.19318182      -0.00000000       0.19318182 1.0 
      0.18181818       0.00000000       0.18181818 1.0 
      0.17045455       0.00000000       0.17045455 1.0 
      0.15909091      -0.00000000       0.15909091 1.0 
      0.14772727      -0.00000000       0.14772727 1.0 
      0.13636364      -0.00000000       0.13636364 1.0 
      0.12500000      -0.00000000       0.12500000 1.0 
      0.11363636      -0.00000000       0.11363636 1.0 
      0.10227273       0.00000000       0.10227273 1.0 
      0.09090909       0.00000000       0.09090909 1.0 
      0.07954545       0.00000000       0.07954545 1.0 
      0.06818182       0.00000000       0.06818182 1.0 
      0.05681818      -0.00000000       0.05681818 1.0 
      0.04545455       0.00000000       0.04545455 1.0 
      0.03409091      -0.00000000       0.03409091 1.0 
      0.02272727      -0.00000000       0.02272727 1.0 
      0.01136364      -0.00000000       0.01136364 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

