! Pwscf input file created with ciftopw.py 
! Compound: Tl3FeCl5
&control
         calculation     = 'bands'
         prefix          = 'Tl3FeCl5'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           17.8858507841671610
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.6061715903459841
         celldm(5)       =           -0.6061715903459841
         celldm(6)       =            0.2123431806919686
         nat             =       18
         ntyp            =        3
         ecutwfc         =       46.00000000
         ecutrho         =      238.00000000
         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
Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 
Fe  55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
195
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000      -0.00000000       0.01851852 1.0 
      0.00000000      -0.00000000       0.03703704 1.0 
      0.00000000      -0.00000000       0.05555556 1.0 
      0.00000000      -0.00000000       0.07407407 1.0 
      0.00000000      -0.00000000       0.09259259 1.0 
      0.00000000      -0.00000000       0.11111111 1.0 
      0.00000000      -0.00000000       0.12962963 1.0 
      0.00000000      -0.00000000       0.14814815 1.0 
      0.00000000      -0.00000000       0.16666667 1.0 
      0.00000000      -0.00000000       0.18518519 1.0 
      0.00000000      -0.00000000       0.20370370 1.0 
      0.00000000      -0.00000000       0.22222222 1.0 
      0.00000000      -0.00000000       0.24074074 1.0 
      0.00000000      -0.00000000       0.25925926 1.0 
      0.00000000      -0.00000000       0.27777778 1.0 
      0.00000000      -0.00000000       0.29629630 1.0 
      0.00000000      -0.00000000       0.31481481 1.0 
      0.00000000      -0.00000000       0.33333333 1.0 
      0.00000000      -0.00000000       0.35185185 1.0 
      0.00000000      -0.00000000       0.37037037 1.0 
      0.00000000      -0.00000000       0.38888889 1.0 
      0.00000000      -0.00000000       0.40740741 1.0 
      0.00000000      -0.00000000       0.42592593 1.0 
      0.00000000      -0.00000000       0.44444444 1.0 
      0.00000000      -0.00000000       0.46296296 1.0 
      0.00000000      -0.00000000       0.48148148 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
     -0.01804716       0.01804716       0.50000000 1.0 
     -0.03609433       0.03609433       0.50000000 1.0 
     -0.05414149       0.05414149       0.50000000 1.0 
     -0.07218866       0.07218866       0.50000000 1.0 
     -0.09023582       0.09023582       0.50000000 1.0 
     -0.10828298       0.10828298       0.50000000 1.0 
     -0.12633015       0.12633015       0.50000000 1.0 
     -0.14437731       0.14437731       0.50000000 1.0 
     -0.16242448       0.16242448       0.50000000 1.0 
     -0.16242448       0.16242448       0.50000000 1.0 
     -0.17540815       0.17540815       0.48701633 1.0 
     -0.18839182       0.18839182       0.47403265 1.0 
     -0.20137550       0.20137550       0.46104898 1.0 
     -0.21435917       0.21435917       0.44806530 1.0 
     -0.22734285       0.22734285       0.43508163 1.0 
     -0.24032652       0.24032652       0.42209796 1.0 
     -0.25331019       0.25331019       0.40911428 1.0 
     -0.26629387       0.26629387       0.39613061 1.0 
     -0.27927754       0.27927754       0.38314693 1.0 
     -0.29226122       0.29226122       0.37016326 1.0 
     -0.30524489       0.30524489       0.35717959 1.0 
     -0.31822856       0.31822856       0.34419591 1.0 
     -0.33121224       0.33121224       0.33121224 1.0 
     -0.33121224       0.33121224       0.33121224 1.0 
     -0.31796375       0.31796375       0.31796375 1.0 
     -0.30471526       0.30471526       0.30471526 1.0 
     -0.29146677       0.29146677       0.29146677 1.0 
     -0.27821828       0.27821828       0.27821828 1.0 
     -0.26496979       0.26496979       0.26496979 1.0 
     -0.25172130       0.25172130       0.25172130 1.0 
     -0.23847281       0.23847281       0.23847281 1.0 
     -0.22522432       0.22522432       0.22522432 1.0 
     -0.21197583       0.21197583       0.21197583 1.0 
     -0.19872734       0.19872734       0.19872734 1.0 
     -0.18547885       0.18547885       0.18547885 1.0 
     -0.17223036       0.17223036       0.17223036 1.0 
     -0.15898187       0.15898187       0.15898187 1.0 
     -0.14573338       0.14573338       0.14573338 1.0 
     -0.13248490       0.13248490       0.13248490 1.0 
     -0.11923641       0.11923641       0.11923641 1.0 
     -0.10598792       0.10598792       0.10598792 1.0 
     -0.09273943       0.09273943       0.09273943 1.0 
     -0.07949094       0.07949094       0.07949094 1.0 
     -0.06624245       0.06624245       0.06624245 1.0 
     -0.05299396       0.05299396       0.05299396 1.0 
     -0.03974547       0.03974547       0.03974547 1.0 
     -0.02649698       0.02649698       0.02649698 1.0 
     -0.01324849       0.01324849       0.01324849 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.02272727       0.02272727      -0.02272727 1.0 
      0.04545455       0.04545455      -0.04545455 1.0 
      0.06818182       0.06818182      -0.06818182 1.0 
      0.09090909       0.09090909      -0.09090909 1.0 
      0.11363636       0.11363636      -0.11363636 1.0 
      0.13636364       0.13636364      -0.13636364 1.0 
      0.15909091       0.15909091      -0.15909091 1.0 
      0.18181818       0.18181818      -0.18181818 1.0 
      0.20454545       0.20454545      -0.20454545 1.0 
      0.22727273       0.22727273      -0.22727273 1.0 
      0.25000000       0.25000000      -0.25000000 1.0 
      0.27272727       0.27272727      -0.27272727 1.0 
      0.29545455       0.29545455      -0.29545455 1.0 
      0.31818182       0.31818182      -0.31818182 1.0 
      0.34090909       0.34090909      -0.34090909 1.0 
      0.36363636       0.36363636      -0.36363636 1.0 
      0.38636364       0.38636364      -0.38636364 1.0 
      0.40909091       0.40909091      -0.40909091 1.0 
      0.43181818       0.43181818      -0.43181818 1.0 
      0.45454545       0.45454545      -0.45454545 1.0 
      0.47727273       0.47727273      -0.47727273 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.48701633       0.51298367      -0.48701633 1.0 
      0.47403265       0.52596735      -0.47403265 1.0 
      0.46104898       0.53895102      -0.46104898 1.0 
      0.44806530       0.55193470      -0.44806530 1.0 
      0.43508163       0.56491837      -0.43508163 1.0 
      0.42209796       0.57790204      -0.42209796 1.0 
      0.40911428       0.59088572      -0.40911428 1.0 
      0.39613061       0.60386939      -0.39613061 1.0 
      0.38314693       0.61685307      -0.38314693 1.0 
      0.37016326       0.62983674      -0.37016326 1.0 
      0.35717959       0.64282041      -0.35717959 1.0 
      0.34419591       0.65580409      -0.34419591 1.0 
      0.33121224       0.66878776      -0.33121224 1.0 
      0.33121224       0.66878776      -0.33121224 1.0 
      0.30573437       0.65580409      -0.30573437 1.0 
      0.28025651       0.64282041      -0.28025651 1.0 
      0.25477864       0.62983674      -0.25477864 1.0 
      0.22930078       0.61685307      -0.22930078 1.0 
      0.20382292       0.60386939      -0.20382292 1.0 
      0.17834505       0.59088572      -0.17834505 1.0 
      0.15286719       0.57790204      -0.15286719 1.0 
      0.12738932       0.56491837      -0.12738932 1.0 
      0.10191146       0.55193470      -0.10191146 1.0 
      0.07643359       0.53895102      -0.07643359 1.0 
      0.05095573       0.52596735      -0.05095573 1.0 
      0.02547786       0.51298367      -0.02547786 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.01315789       0.48684211       0.01315789 1.0 
      0.02631579       0.47368421       0.02631579 1.0 
      0.03947368       0.46052632       0.03947368 1.0 
      0.05263158       0.44736842       0.05263158 1.0 
      0.06578947       0.43421053       0.06578947 1.0 
      0.07894737       0.42105263       0.07894737 1.0 
      0.09210526       0.40789474       0.09210526 1.0 
      0.10526316       0.39473684       0.10526316 1.0 
      0.11842105       0.38157895       0.11842105 1.0 
      0.13157895       0.36842105       0.13157895 1.0 
      0.14473684       0.35526316       0.14473684 1.0 
      0.15789474       0.34210526       0.15789474 1.0 
      0.17105263       0.32894737       0.17105263 1.0 
      0.18421053       0.31578947       0.18421053 1.0 
      0.19736842       0.30263158       0.19736842 1.0 
      0.21052632       0.28947368       0.21052632 1.0 
      0.22368421       0.27631579       0.22368421 1.0 
      0.23684211       0.26315789       0.23684211 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.26785714       0.26785714       0.22054111 1.0 
      0.28571429       0.28571429       0.19108222 1.0 
      0.30357143       0.30357143       0.16162333 1.0 
      0.32142857       0.32142857       0.13216444 1.0 
      0.33928571       0.33928571       0.10270554 1.0 
      0.35714286       0.35714286       0.07324665 1.0 
      0.37500000       0.37500000       0.04378776 1.0 
      0.39285714       0.39285714       0.01432887 1.0 
      0.41071429       0.41071429      -0.01513002 1.0 
      0.42857143       0.42857143      -0.04458891 1.0 
      0.44642857       0.44642857      -0.07404780 1.0 
      0.46428571       0.46428571      -0.10350669 1.0 
      0.48214286       0.48214286      -0.13296558 1.0 
      0.50000000       0.50000000      -0.16242448 1.0 
      0.50000000       0.50000000      -0.16242448 1.0 
      0.50000000       0.50000000      -0.18117867 1.0 
      0.50000000       0.50000000      -0.19993287 1.0 
      0.50000000       0.50000000      -0.21868706 1.0 
      0.50000000       0.50000000      -0.23744126 1.0 
      0.50000000       0.50000000      -0.25619545 1.0 
      0.50000000       0.50000000      -0.27494965 1.0 
      0.50000000       0.50000000      -0.29370385 1.0 
      0.50000000       0.50000000      -0.31245804 1.0 
      0.50000000       0.50000000      -0.33121224 1.0 
      0.50000000       0.50000000      -0.34996643 1.0 
      0.50000000       0.50000000      -0.36872063 1.0 
      0.50000000       0.50000000      -0.38747483 1.0 
      0.50000000       0.50000000      -0.40622902 1.0 
      0.50000000       0.50000000      -0.42498322 1.0 
      0.50000000       0.50000000      -0.44373741 1.0 
      0.50000000       0.50000000      -0.46249161 1.0 
      0.50000000       0.50000000      -0.48124580 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.00000000      -0.00000000       0.50000000 1.0 
      0.02272727       0.02272727       0.47727273 1.0 
      0.04545455       0.04545455       0.45454545 1.0 
      0.06818182       0.06818182       0.43181818 1.0 
      0.09090909       0.09090909       0.40909091 1.0 
      0.11363636       0.11363636       0.38636364 1.0 
      0.13636364       0.13636364       0.36363636 1.0 
      0.15909091       0.15909091       0.34090909 1.0 
      0.18181818       0.18181818       0.31818182 1.0 
      0.20454545       0.20454545       0.29545455 1.0 
      0.22727273       0.22727273       0.27272727 1.0 
      0.25000000       0.25000000       0.25000000 1.0 

