! Pwscf input file created with pymatgen.py 
! Compound: TiFeO3
&control
         calculation     = 'bands'
         prefix          = 'TiFeO3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.4136471399853789
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =            0.5602488635549239
         celldm(5)       =            0.5602488635549239
         celldm(6)       =            0.5602488635549239
         nat             =       10
         ntyp            =        3
         ecutwfc         =       52.00000000
         ecutrho         =      576.00000000
         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 
Fe  55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ti  47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
270
      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 
      0.16216216       0.00000000       0.00000000 1.0 
      0.17567568      -0.00000000       0.00000000 1.0 
      0.18918919      -0.00000000       0.00000000 1.0 
      0.20270270      -0.00000000       0.00000000 1.0 
      0.21621622      -0.00000000       0.00000000 1.0 
      0.22972973      -0.00000000      -0.00000000 1.0 
      0.24324324      -0.00000000      -0.00000000 1.0 
      0.25675676       0.00000000       0.00000000 1.0 
      0.27027027      -0.00000000       0.00000000 1.0 
      0.28378378       0.00000000       0.00000000 1.0 
      0.29729730      -0.00000000       0.00000000 1.0 
      0.31081081      -0.00000000       0.00000000 1.0 
      0.32432432       0.00000000       0.00000000 1.0 
      0.33783784      -0.00000000       0.00000000 1.0 
      0.35135135      -0.00000000       0.00000000 1.0 
      0.36486486      -0.00000000       0.00000000 1.0 
      0.37837838      -0.00000000       0.00000000 1.0 
      0.39189189       0.00000000       0.00000000 1.0 
      0.40540541      -0.00000000       0.00000000 1.0 
      0.41891892      -0.00000000       0.00000000 1.0 
      0.43243243      -0.00000000       0.00000000 1.0 
      0.44594595      -0.00000000       0.00000000 1.0 
      0.45945946      -0.00000000      -0.00000000 1.0 
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      0.50000000       0.00000000       0.00000000 1.0 
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      0.50000000       0.00813082      -0.00813082 1.0 
      0.50000000       0.01626163      -0.01626163 1.0 
      0.50000000       0.02439245      -0.02439245 1.0 
      0.50000000       0.03252327      -0.03252327 1.0 
      0.50000000       0.04065409      -0.04065409 1.0 
      0.50000000       0.04878490      -0.04878490 1.0 
      0.50000000       0.05691572      -0.05691572 1.0 
      0.50000000       0.06504654      -0.06504654 1.0 
      0.50000000       0.07317735      -0.07317735 1.0 
      0.50000000       0.08130817      -0.08130817 1.0 
      0.50000000       0.08943899      -0.08943899 1.0 
      0.50000000       0.09756981      -0.09756981 1.0 
      0.50000000       0.10570062      -0.10570062 1.0 
      0.50000000       0.11383144      -0.11383144 1.0 
      0.50000000       0.12196226      -0.12196226 1.0 
      0.50000000       0.13009307      -0.13009307 1.0 
      0.50000000       0.13822389      -0.13822389 1.0 
      0.50000000       0.14635471      -0.14635471 1.0 
      0.50000000       0.15448553      -0.15448553 1.0 
      0.50000000       0.16261634      -0.16261634 1.0 
      0.50000000       0.17074716      -0.17074716 1.0 
      0.50000000       0.17887798      -0.17887798 1.0 
      0.50000000       0.18700879      -0.18700879 1.0 
      0.50000000       0.19513961      -0.19513961 1.0 
      0.50000000       0.20327043      -0.20327043 1.0 
      0.50000000       0.21140125      -0.21140125 1.0 
      0.50000000       0.21953206      -0.21953206 1.0 
      0.50000000       0.22766288      -0.22766288 1.0 
      0.50000000       0.23579370      -0.23579370 1.0 
      0.76420630       0.50000000       0.23579370 1.0 
      0.75620005       0.50000000       0.24379995 1.0 
      0.74819380       0.50000000       0.25180620 1.0 
      0.74018755       0.50000000       0.25981245 1.0 
      0.73218130       0.50000000       0.26781870 1.0 
      0.72417504       0.50000000       0.27582496 1.0 
      0.71616879       0.50000000       0.28383121 1.0 
      0.70816254       0.50000000       0.29183746 1.0 
      0.70015629       0.50000000       0.29984371 1.0 
      0.69215004       0.50000000       0.30784996 1.0 
      0.68414379       0.50000000       0.31585621 1.0 
      0.67613753       0.50000000       0.32386247 1.0 
      0.66813128       0.50000000       0.33186872 1.0 
      0.66012503       0.50000000       0.33987497 1.0 
      0.65211878       0.50000000       0.34788122 1.0 
      0.64411253       0.50000000       0.35588747 1.0 
      0.63610628       0.50000000       0.36389372 1.0 
      0.62810003       0.50000000       0.37189997 1.0 
      0.62009377       0.50000000       0.37990623 1.0 
      0.61208752       0.50000000       0.38791248 1.0 
      0.60408127       0.50000000       0.39591873 1.0 
      0.59607502       0.50000000       0.40392498 1.0 
      0.58806877       0.50000000       0.41193123 1.0 
      0.58006252       0.50000000       0.41993748 1.0 
      0.57205626       0.50000000       0.42794374 1.0 
      0.56405001       0.50000000       0.43594999 1.0 
      0.55604376       0.50000000       0.44395624 1.0 
      0.54803751       0.50000000       0.45196249 1.0 
      0.54003126       0.50000000       0.45996874 1.0 
      0.53202501       0.50000000       0.46797499 1.0 
      0.52401875       0.50000000       0.47598125 1.0 
      0.51601250       0.50000000       0.48398750 1.0 
      0.50800625       0.50000000       0.49199375 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.48529412       0.48529412       0.48529412 1.0 
      0.47058824       0.47058824       0.47058824 1.0 
      0.45588235       0.45588235       0.45588235 1.0 
      0.44117647       0.44117647       0.44117647 1.0 
      0.42647059       0.42647059       0.42647059 1.0 
      0.41176471       0.41176471       0.41176471 1.0 
      0.39705882       0.39705882       0.39705882 1.0 
      0.38235294       0.38235294       0.38235294 1.0 
      0.36764706       0.36764706       0.36764706 1.0 
      0.35294118       0.35294118       0.35294118 1.0 
      0.33823529       0.33823529       0.33823529 1.0 
      0.32352941       0.32352941       0.32352941 1.0 
      0.30882353       0.30882353       0.30882353 1.0 
      0.29411765       0.29411765       0.29411765 1.0 
      0.27941176       0.27941176       0.27941176 1.0 
      0.26470588       0.26470588       0.26470588 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.23529412       0.23529412       0.23529412 1.0 
      0.22058824       0.22058824       0.22058824 1.0 
      0.20588235       0.20588235       0.20588235 1.0 
      0.19117647       0.19117647       0.19117647 1.0 
      0.17647059       0.17647059       0.17647059 1.0 
      0.16176471       0.16176471       0.16176471 1.0 
      0.14705882       0.14705882       0.14705882 1.0 
      0.13235294       0.13235294       0.13235294 1.0 
      0.11764706       0.11764706       0.11764706 1.0 
      0.10294118       0.10294118       0.10294118 1.0 
      0.08823529       0.08823529       0.08823529 1.0 
      0.07352941       0.07352941       0.07352941 1.0 
      0.05882353       0.05882353       0.05882353 1.0 
      0.04411765       0.04411765       0.04411765 1.0 
      0.02941176       0.02941176       0.02941176 1.0 
      0.01470588       0.01470588       0.01470588 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00817549      -0.00000000      -0.00817549 1.0 
      0.01635097      -0.00000000      -0.01635097 1.0 
      0.02452646      -0.00000000      -0.02452646 1.0 
      0.03270194      -0.00000000      -0.03270194 1.0 
      0.04087743      -0.00000000      -0.04087743 1.0 
      0.04905291      -0.00000000      -0.04905291 1.0 
      0.05722840      -0.00000000      -0.05722840 1.0 
      0.06540388      -0.00000000      -0.06540388 1.0 
      0.07357937      -0.00000000      -0.07357937 1.0 
      0.08175486      -0.00000000      -0.08175486 1.0 
      0.08993034      -0.00000000      -0.08993034 1.0 
      0.09810583      -0.00000000      -0.09810583 1.0 
      0.10628131       0.00000000      -0.10628131 1.0 
      0.11445680      -0.00000000      -0.11445680 1.0 
      0.12263228       0.00000000      -0.12263228 1.0 
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      0.15533423       0.00000000      -0.15533423 1.0 
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      0.17986068      -0.00000000      -0.17986068 1.0 
      0.18803617       0.00000000      -0.18803617 1.0 
      0.19621165      -0.00000000      -0.19621165 1.0 
      0.20438714       0.00000000      -0.20438714 1.0 
      0.21256262       0.00000000      -0.21256262 1.0 
      0.22073811      -0.00000000      -0.22073811 1.0 
      0.22891359      -0.00000000      -0.22891359 1.0 
      0.23708908       0.00000000      -0.23708908 1.0 
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      0.25344005      -0.00000000      -0.25344005 1.0 
      0.26161554      -0.00000000      -0.26161554 1.0 
      0.26979102       0.00000000      -0.26979102 1.0 
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      0.28614199      -0.00000000      -0.28614199 1.0 
      0.29431748      -0.00000000      -0.29431748 1.0 
      0.30249296      -0.00000000      -0.30249296 1.0 
      0.31066845       0.00000000      -0.31066845 1.0 
      0.31884394      -0.00000000      -0.31884394 1.0 
      0.32701942      -0.00000000      -0.32701942 1.0 
      0.33519491       0.00000000      -0.33519491 1.0 
      0.34337039       0.00000000      -0.34337039 1.0 
      0.35154588      -0.00000000      -0.35154588 1.0 
      0.35972136      -0.00000000      -0.35972136 1.0 
      0.36789685      -0.00000000      -0.36789685 1.0 
      0.63210315       0.36789685       0.00000000 1.0 
      0.62433238       0.37566762       0.00000000 1.0 
      0.61656160       0.38343840       0.00000000 1.0 
      0.60879083       0.39120917       0.00000000 1.0 
      0.60102006       0.39897994       0.00000000 1.0 
      0.59324928       0.40675072       0.00000000 1.0 
      0.58547851       0.41452149       0.00000000 1.0 
      0.57770774       0.42229226       0.00000000 1.0 
      0.56993696       0.43006304       0.00000000 1.0 
      0.56216619       0.43783381       0.00000000 1.0 
      0.55439542       0.44560458       0.00000000 1.0 
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      0.53885387       0.46114613       0.00000000 1.0 
      0.53108309       0.46891691       0.00000000 1.0 
      0.52331232       0.47668768       0.00000000 1.0 
      0.51554155       0.48445845       0.00000000 1.0 
      0.50777077       0.49222923       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
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      0.51887188       0.51887188       0.03368481 1.0 
      0.52830782       0.52830782       0.05052722 1.0 
      0.53774376       0.53774376       0.06736963 1.0 
      0.54717970       0.54717970       0.08421203 1.0 
      0.55661564       0.55661564       0.10105444 1.0 
      0.56605158       0.56605158       0.11789685 1.0 
      0.57548751       0.57548751       0.13473926 1.0 
      0.58492345       0.58492345       0.15158166 1.0 
      0.59435939       0.59435939       0.16842407 1.0 
      0.60379533       0.60379533       0.18526648 1.0 
      0.61323127       0.61323127       0.20210888 1.0 
      0.62266721       0.62266721       0.21895129 1.0 
      0.63210315       0.63210315       0.23579370 1.0 
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      0.62738518       0.62738518       0.24522964 1.0 
      0.62266721       0.62266721       0.25466558 1.0 
      0.61794924       0.61794924       0.26410152 1.0 
      0.61323127       0.61323127       0.27353746 1.0 
      0.60851330       0.60851330       0.28297339 1.0 
      0.60379533       0.60379533       0.29240933 1.0 
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      0.58020548       0.58020548       0.33958903 1.0 
      0.57548751       0.57548751       0.34902497 1.0 
      0.57076955       0.57076955       0.35846091 1.0 
      0.56605158       0.56605158       0.36789685 1.0 
      0.56133361       0.56133361       0.37733279 1.0 
      0.55661564       0.55661564       0.38676873 1.0 
      0.55189767       0.55189767       0.39620467 1.0 
      0.54717970       0.54717970       0.40564061 1.0 
      0.54246173       0.54246173       0.41507655 1.0 
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      0.52830782       0.52830782       0.44338436 1.0 
      0.52358985       0.52358985       0.45282030 1.0 
      0.51887188       0.51887188       0.46225624 1.0 
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      0.50943594       0.50943594       0.48112812 1.0 
      0.50471797       0.50471797       0.49056406 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
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      0.51100860       0.01532904       0.01532904 1.0 
      0.52201719       0.03065807       0.03065807 1.0 
      0.53302579       0.04598711       0.04598711 1.0 
      0.54403438       0.06131614       0.06131614 1.0 
      0.55504298       0.07664518       0.07664518 1.0 
      0.56605158       0.09197421       0.09197421 1.0 
      0.57706017       0.10730325       0.10730325 1.0 
      0.58806877       0.12263228       0.12263228 1.0 
      0.59907736       0.13796132       0.13796132 1.0 
      0.61008596       0.15329035       0.15329035 1.0 
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      0.63210315       0.18394842       0.18394842 1.0 
      0.64311175       0.19927746       0.19927746 1.0 
      0.65412034       0.21460650       0.21460650 1.0 
      0.66512894       0.22993553       0.22993553 1.0 
      0.67613753       0.24526457       0.24526457 1.0 
      0.68714613       0.26059360       0.26059360 1.0 
      0.69815473       0.27592264       0.27592264 1.0 
      0.70916332       0.29125167       0.29125167 1.0 
      0.72017192       0.30658071       0.30658071 1.0 
      0.73118051       0.32190974       0.32190974 1.0 
      0.74218911       0.33723878       0.33723878 1.0 
      0.75319771       0.35256781       0.35256781 1.0 
      0.76420630       0.36789685       0.36789685 1.0 

