! Pwscf input file created with ciftopw.py 
! Compound: Ti(NCl)3
&control
         calculation     = 'bands'
         prefix          = 'TixNClx3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           10.9793079960899984
         celldm(2)       =            1.1549053356282273
         celldm(3)       =            1.3080895008605853
         celldm(4)       =            0.0052359638314198
         celldm(5)       =           -0.1287955965775631
         celldm(6)       =           -0.1908089953765448
         nat             =       14
         ntyp            =        3
         ecutwfc         =       80.00000000
         ecutrho         =      321.00000000
         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
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ti  47.8670 Ti.rel-pbe-oncvpsp.UPF 
 N  14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
222
      0.00000000      -0.50000000      -0.00000000 1.0 
      0.00000000      -0.47916667      -0.00000000 1.0 
      0.00000000      -0.45833333       0.00000000 1.0 
      0.00000000      -0.43750000      -0.00000000 1.0 
      0.00000000      -0.41666667      -0.00000000 1.0 
      0.00000000      -0.39583333       0.00000000 1.0 
      0.00000000      -0.37500000      -0.00000000 1.0 
      0.00000000      -0.35416667       0.00000000 1.0 
      0.00000000      -0.33333333      -0.00000000 1.0 
      0.00000000      -0.31250000      -0.00000000 1.0 
      0.00000000      -0.29166667       0.00000000 1.0 
      0.00000000      -0.27083333       0.00000000 1.0 
      0.00000000      -0.25000000      -0.00000000 1.0 
      0.00000000      -0.22916667      -0.00000000 1.0 
      0.00000000      -0.20833333       0.00000000 1.0 
      0.00000000      -0.18750000      -0.00000000 1.0 
      0.00000000      -0.16666667      -0.00000000 1.0 
      0.00000000      -0.14583333      -0.00000000 1.0 
      0.00000000      -0.12500000       0.00000000 1.0 
      0.00000000      -0.10416667       0.00000000 1.0 
      0.00000000      -0.08333333       0.00000000 1.0 
      0.00000000      -0.06250000       0.00000000 1.0 
      0.00000000      -0.04166667      -0.00000000 1.0 
      0.00000000      -0.02083333       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01785714       0.00000000       0.00000000 1.0 
      0.03571429       0.00000000       0.00000000 1.0 
      0.05357143       0.00000000       0.00000000 1.0 
      0.07142857       0.00000000       0.00000000 1.0 
      0.08928571       0.00000000      -0.00000000 1.0 
      0.10714286       0.00000000       0.00000000 1.0 
      0.12500000       0.00000000       0.00000000 1.0 
      0.14285714       0.00000000       0.00000000 1.0 
      0.16071429      -0.00000000      -0.00000000 1.0 
      0.17857143       0.00000000      -0.00000000 1.0 
      0.19642857       0.00000000       0.00000000 1.0 
      0.21428571       0.00000000       0.00000000 1.0 
      0.23214286       0.00000000       0.00000000 1.0 
      0.25000000       0.00000000       0.00000000 1.0 
      0.26785714       0.00000000      -0.00000000 1.0 
      0.28571429       0.00000000       0.00000000 1.0 
      0.30357143       0.00000000       0.00000000 1.0 
      0.32142857      -0.00000000      -0.00000000 1.0 
      0.33928571       0.00000000      -0.00000000 1.0 
      0.35714286       0.00000000      -0.00000000 1.0 
      0.37500000       0.00000000      -0.00000000 1.0 
      0.39285714       0.00000000       0.00000000 1.0 
      0.41071429       0.00000000      -0.00000000 1.0 
      0.42857143       0.00000000       0.00000000 1.0 
      0.44642857       0.00000000      -0.00000000 1.0 
      0.46428571       0.00000000       0.00000000 1.0 
      0.48214286      -0.00000000      -0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000      -0.50000000      -0.00000000 1.0 
      0.48484848      -0.48484848      -0.00000000 1.0 
      0.46969697      -0.46969697       0.00000000 1.0 
      0.45454545      -0.45454545       0.00000000 1.0 
      0.43939394      -0.43939394       0.00000000 1.0 
      0.42424242      -0.42424242       0.00000000 1.0 
      0.40909091      -0.40909091       0.00000000 1.0 
      0.39393939      -0.39393939      -0.00000000 1.0 
      0.37878788      -0.37878788       0.00000000 1.0 
      0.36363636      -0.36363636      -0.00000000 1.0 
      0.34848485      -0.34848485      -0.00000000 1.0 
      0.33333333      -0.33333333      -0.00000000 1.0 
      0.31818182      -0.31818182      -0.00000000 1.0 
      0.30303030      -0.30303030      -0.00000000 1.0 
      0.28787879      -0.28787879      -0.00000000 1.0 
      0.27272727      -0.27272727      -0.00000000 1.0 
      0.25757576      -0.25757576       0.00000000 1.0 
      0.24242424      -0.24242424      -0.00000000 1.0 
      0.22727273      -0.22727273       0.00000000 1.0 
      0.21212121      -0.21212121      -0.00000000 1.0 
      0.19696970      -0.19696970      -0.00000000 1.0 
      0.18181818      -0.18181818      -0.00000000 1.0 
      0.16666667      -0.16666667      -0.00000000 1.0 
      0.15151515      -0.15151515      -0.00000000 1.0 
      0.13636364      -0.13636364       0.00000000 1.0 
      0.12121212      -0.12121212      -0.00000000 1.0 
      0.10606061      -0.10606061       0.00000000 1.0 
      0.09090909      -0.09090909      -0.00000000 1.0 
      0.07575758      -0.07575758      -0.00000000 1.0 
      0.06060606      -0.06060606      -0.00000000 1.0 
      0.04545455      -0.04545455       0.00000000 1.0 
      0.03030303      -0.03030303      -0.00000000 1.0 
      0.01515152      -0.01515152       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
     -0.01515152       0.00000000       0.01515152 1.0 
     -0.03030303       0.00000000       0.03030303 1.0 
     -0.04545455       0.00000000       0.04545455 1.0 
     -0.06060606       0.00000000       0.06060606 1.0 
     -0.07575758       0.00000000       0.07575758 1.0 
     -0.09090909       0.00000000       0.09090909 1.0 
     -0.10606061       0.00000000       0.10606061 1.0 
     -0.12121212       0.00000000       0.12121212 1.0 
     -0.13636364       0.00000000       0.13636364 1.0 
     -0.15151515       0.00000000       0.15151515 1.0 
     -0.16666667       0.00000000       0.16666667 1.0 
     -0.18181818       0.00000000       0.18181818 1.0 
     -0.19696970      -0.00000000       0.19696970 1.0 
     -0.21212121       0.00000000       0.21212121 1.0 
     -0.22727273       0.00000000       0.22727273 1.0 
     -0.24242424       0.00000000       0.24242424 1.0 
     -0.25757576       0.00000000       0.25757576 1.0 
     -0.27272727       0.00000000       0.27272727 1.0 
     -0.28787879       0.00000000       0.28787879 1.0 
     -0.30303030       0.00000000       0.30303030 1.0 
     -0.31818182      -0.00000000       0.31818182 1.0 
     -0.33333333       0.00000000       0.33333333 1.0 
     -0.34848485       0.00000000       0.34848485 1.0 
     -0.36363636       0.00000000       0.36363636 1.0 
     -0.37878788       0.00000000       0.37878788 1.0 
     -0.39393939      -0.00000000       0.39393939 1.0 
     -0.40909091       0.00000000       0.40909091 1.0 
     -0.42424242       0.00000000       0.42424242 1.0 
     -0.43939394       0.00000000       0.43939394 1.0 
     -0.45454545       0.00000000       0.45454545 1.0 
     -0.46969697       0.00000000       0.46969697 1.0 
     -0.48484848       0.00000000       0.48484848 1.0 
     -0.50000000       0.00000000       0.50000000 1.0 
     -0.50000000      -0.50000000       0.50000000 1.0 
     -0.48863636      -0.48863636       0.48863636 1.0 
     -0.47727273      -0.47727273       0.47727273 1.0 
     -0.46590909      -0.46590909       0.46590909 1.0 
     -0.45454545      -0.45454545       0.45454545 1.0 
     -0.44318182      -0.44318182       0.44318182 1.0 
     -0.43181818      -0.43181818       0.43181818 1.0 
     -0.42045455      -0.42045455       0.42045455 1.0 
     -0.40909091      -0.40909091       0.40909091 1.0 
     -0.39772727      -0.39772727       0.39772727 1.0 
     -0.38636364      -0.38636364       0.38636364 1.0 
     -0.37500000      -0.37500000       0.37500000 1.0 
     -0.36363636      -0.36363636       0.36363636 1.0 
     -0.35227273      -0.35227273       0.35227273 1.0 
     -0.34090909      -0.34090909       0.34090909 1.0 
     -0.32954545      -0.32954545       0.32954545 1.0 
     -0.31818182      -0.31818182       0.31818182 1.0 
     -0.30681818      -0.30681818       0.30681818 1.0 
     -0.29545455      -0.29545455       0.29545455 1.0 
     -0.28409091      -0.28409091       0.28409091 1.0 
     -0.27272727      -0.27272727       0.27272727 1.0 
     -0.26136364      -0.26136364       0.26136364 1.0 
     -0.25000000      -0.25000000       0.25000000 1.0 
     -0.23863636      -0.23863636       0.23863636 1.0 
     -0.22727273      -0.22727273       0.22727273 1.0 
     -0.21590909      -0.21590909       0.21590909 1.0 
     -0.20454545      -0.20454545       0.20454545 1.0 
     -0.19318182      -0.19318182       0.19318182 1.0 
     -0.18181818      -0.18181818       0.18181818 1.0 
     -0.17045455      -0.17045455       0.17045455 1.0 
     -0.15909091      -0.15909091       0.15909091 1.0 
     -0.14772727      -0.14772727       0.14772727 1.0 
     -0.13636364      -0.13636364       0.13636364 1.0 
     -0.12500000      -0.12500000       0.12500000 1.0 
     -0.11363636      -0.11363636       0.11363636 1.0 
     -0.10227273      -0.10227273       0.10227273 1.0 
     -0.09090909      -0.09090909       0.09090909 1.0 
     -0.07954545      -0.07954545       0.07954545 1.0 
     -0.06818182      -0.06818182       0.06818182 1.0 
     -0.05681818      -0.05681818       0.05681818 1.0 
     -0.04545455      -0.04545455       0.04545455 1.0 
     -0.03409091      -0.03409091       0.03409091 1.0 
     -0.02272727      -0.02272727       0.02272727 1.0 
     -0.01136364      -0.01136364       0.01136364 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.02380952 1.0 
      0.00000000       0.00000000       0.04761905 1.0 
      0.00000000       0.00000000       0.07142857 1.0 
      0.00000000       0.00000000       0.09523810 1.0 
      0.00000000       0.00000000       0.11904762 1.0 
      0.00000000       0.00000000       0.14285714 1.0 
      0.00000000       0.00000000       0.16666667 1.0 
      0.00000000       0.00000000       0.19047619 1.0 
      0.00000000       0.00000000       0.21428571 1.0 
      0.00000000       0.00000000       0.23809524 1.0 
      0.00000000       0.00000000       0.26190476 1.0 
      0.00000000       0.00000000       0.28571429 1.0 
      0.00000000       0.00000000       0.30952381 1.0 
      0.00000000       0.00000000       0.33333333 1.0 
      0.00000000       0.00000000       0.35714286 1.0 
      0.00000000       0.00000000       0.38095238 1.0 
      0.00000000       0.00000000       0.40476190 1.0 
      0.00000000       0.00000000       0.42857143 1.0 
      0.00000000       0.00000000       0.45238095 1.0 
      0.00000000       0.00000000       0.47619048 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000      -0.50000000       0.50000000 1.0 
      0.00000000      -0.48437500       0.48437500 1.0 
      0.00000000      -0.46875000       0.46875000 1.0 
      0.00000000      -0.45312500       0.45312500 1.0 
      0.00000000      -0.43750000       0.43750000 1.0 
      0.00000000      -0.42187500       0.42187500 1.0 
      0.00000000      -0.40625000       0.40625000 1.0 
      0.00000000      -0.39062500       0.39062500 1.0 
      0.00000000      -0.37500000       0.37500000 1.0 
      0.00000000      -0.35937500       0.35937500 1.0 
      0.00000000      -0.34375000       0.34375000 1.0 
      0.00000000      -0.32812500       0.32812500 1.0 
      0.00000000      -0.31250000       0.31250000 1.0 
      0.00000000      -0.29687500       0.29687500 1.0 
      0.00000000      -0.28125000       0.28125000 1.0 
      0.00000000      -0.26562500       0.26562500 1.0 
      0.00000000      -0.25000000       0.25000000 1.0 
      0.00000000      -0.23437500       0.23437500 1.0 
      0.00000000      -0.21875000       0.21875000 1.0 
      0.00000000      -0.20312500       0.20312500 1.0 
      0.00000000      -0.18750000       0.18750000 1.0 
      0.00000000      -0.17187500       0.17187500 1.0 
      0.00000000      -0.15625000       0.15625000 1.0 
      0.00000000      -0.14062500       0.14062500 1.0 
      0.00000000      -0.12500000       0.12500000 1.0 
      0.00000000      -0.10937500       0.10937500 1.0 
      0.00000000      -0.09375000       0.09375000 1.0 
      0.00000000      -0.07812500       0.07812500 1.0 
      0.00000000      -0.06250000       0.06250000 1.0 
      0.00000000      -0.04687500       0.04687500 1.0 
      0.00000000      -0.03125000       0.03125000 1.0 
      0.00000000      -0.01562500       0.01562500 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

