! Pwscf input file created with pymatgen.py 
! Compound: LiTaO3
&control
         calculation     = 'bands'
         prefix          = 'LiTaO3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.3422894246416419
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            0.9999999999999998
         celldm(4)       =            0.5566941446392039
         celldm(5)       =            0.5566941446392039
         celldm(6)       =            0.5566941446392037
         nat             =       10
         ntyp            =        3
         ecutwfc         =      103.00000000
         ecutrho         =      411.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
Li   6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
271
      0.00000000       0.00000000       0.00000000 1.0 
      0.01351351       0.00000000       0.00000000 1.0 
      0.02702703       0.00000000       0.00000000 1.0 
      0.04054054       0.00000000       0.00000000 1.0 
      0.05405405       0.00000000       0.00000000 1.0 
      0.06756757       0.00000000       0.00000000 1.0 
      0.08108108       0.00000000       0.00000000 1.0 
      0.09459459       0.00000000       0.00000000 1.0 
      0.10810811       0.00000000       0.00000000 1.0 
      0.12162162       0.00000000       0.00000000 1.0 
      0.13513514       0.00000000       0.00000000 1.0 
      0.14864865       0.00000000      -0.00000000 1.0 
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      0.17567568      -0.00000000       0.00000000 1.0 
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      0.20270270      -0.00000000      -0.00000000 1.0 
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      0.50000000       0.06526535      -0.06526535 1.0 
      0.50000000       0.07342352      -0.07342352 1.0 
      0.50000000       0.08158169      -0.08158169 1.0 
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      0.50000000       0.09789803      -0.09789803 1.0 
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      0.50000000       0.16316338      -0.16316338 1.0 
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      0.50000000       0.19579606      -0.19579606 1.0 
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      0.73148423       0.50000000       0.26851577 1.0 
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      0.65964430       0.50000000       0.34035570 1.0 
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      0.60376879       0.50000000       0.39623121 1.0 
      0.59578658       0.50000000       0.40421342 1.0 
      0.58780436       0.50000000       0.41219564 1.0 
      0.57982215       0.50000000       0.42017785 1.0 
      0.57183993       0.50000000       0.42816007 1.0 
      0.56385772       0.50000000       0.43614228 1.0 
      0.55587550       0.50000000       0.44412450 1.0 
      0.54789329       0.50000000       0.45210671 1.0 
      0.53991107       0.50000000       0.46008893 1.0 
      0.53192886       0.50000000       0.46807114 1.0 
      0.52394664       0.50000000       0.47605336 1.0 
      0.51596443       0.50000000       0.48403557 1.0 
      0.50798221       0.50000000       0.49201779 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.48571429       0.48571429       0.48571429 1.0 
      0.47142857       0.47142857       0.47142857 1.0 
      0.45714286       0.45714286       0.45714286 1.0 
      0.44285714       0.44285714       0.44285714 1.0 
      0.42857143       0.42857143       0.42857143 1.0 
      0.41428571       0.41428571       0.41428571 1.0 
      0.40000000       0.40000000       0.40000000 1.0 
      0.38571429       0.38571429       0.38571429 1.0 
      0.37142857       0.37142857       0.37142857 1.0 
      0.35714286       0.35714286       0.35714286 1.0 
      0.34285714       0.34285714       0.34285714 1.0 
      0.32857143       0.32857143       0.32857143 1.0 
      0.31428571       0.31428571       0.31428571 1.0 
      0.30000000       0.30000000       0.30000000 1.0 
      0.28571429       0.28571429       0.28571429 1.0 
      0.27142857       0.27142857       0.27142857 1.0 
      0.25714286       0.25714286       0.25714286 1.0 
      0.24285714       0.24285714       0.24285714 1.0 
      0.22857143       0.22857143       0.22857143 1.0 
      0.21428571       0.21428571       0.21428571 1.0 
      0.20000000       0.20000000       0.20000000 1.0 
      0.18571429       0.18571429       0.18571429 1.0 
      0.17142857       0.17142857       0.17142857 1.0 
      0.15714286       0.15714286       0.15714286 1.0 
      0.14285714       0.14285714       0.14285714 1.0 
      0.12857143       0.12857143       0.12857143 1.0 
      0.11428571       0.11428571       0.11428571 1.0 
      0.10000000       0.10000000       0.10000000 1.0 
      0.08571429       0.08571429       0.08571429 1.0 
      0.07142857       0.07142857       0.07142857 1.0 
      0.05714286       0.05714286       0.05714286 1.0 
      0.04285714       0.04285714       0.04285714 1.0 
      0.02857143       0.02857143       0.02857143 1.0 
      0.01428571       0.01428571       0.01428571 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00818430      -0.00000000      -0.00818430 1.0 
      0.01636860      -0.00000000      -0.01636860 1.0 
      0.02455290      -0.00000000      -0.02455290 1.0 
      0.03273720      -0.00000000      -0.03273720 1.0 
      0.04092149      -0.00000000      -0.04092149 1.0 
      0.04910579      -0.00000000      -0.04910579 1.0 
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      0.08184299      -0.00000000      -0.08184299 1.0 
      0.09002729       0.00000000      -0.09002729 1.0 
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      0.19642318      -0.00000000      -0.19642318 1.0 
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      0.63170655       0.36829345       0.00000000 1.0 
      0.62395910       0.37604090       0.00000000 1.0 
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      0.58522188       0.41477812       0.00000000 1.0 
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      0.53873722       0.46126278       0.00000000 1.0 
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      0.66463318       0.23018341       0.23018341 1.0 
      0.67560873       0.24552897       0.24552897 1.0 
      0.68658427       0.26087453       0.26087453 1.0 
      0.69755982       0.27622009       0.27622009 1.0 
      0.70853536       0.29156565       0.29156565 1.0 
      0.71951091       0.30691121       0.30691121 1.0 
      0.73048646       0.32225677       0.32225677 1.0 
      0.74146200       0.33760233       0.33760233 1.0 
      0.75243755       0.35294789       0.35294789 1.0 
      0.76341309       0.36829345       0.36829345 1.0 

