! Pwscf input file created with ciftopw.py 
! Compound: Nb2Tl5S4Cl9
&control
         calculation     = 'bands'
         prefix          = 'Nb2Tl5S4Cl9'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           18.4457294568582491
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.7427850766795014
         celldm(5)       =           -0.5254896368086418
         celldm(6)       =            0.2682747134881431
         nat             =       20
         ntyp            =        4
         ecutwfc         =       48.00000000
         ecutrho         =      267.00000000
         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
 S  32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Nb  92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
225
      0.00000000       0.00000000       0.00000000 1.0 
     -0.01113710       0.01113710       0.01113710 1.0 
     -0.02227420       0.02227420       0.02227420 1.0 
     -0.03341130       0.03341130       0.03341130 1.0 
     -0.04454841       0.04454841       0.04454841 1.0 
     -0.05568551       0.05568551       0.05568551 1.0 
     -0.06682261       0.06682261       0.06682261 1.0 
     -0.07795971       0.07795971       0.07795971 1.0 
     -0.08909681       0.08909681       0.08909681 1.0 
     -0.10023391       0.10023391       0.10023391 1.0 
     -0.11137101       0.11137101       0.11137101 1.0 
     -0.12250812       0.12250812       0.12250812 1.0 
     -0.13364522       0.13364522       0.13364522 1.0 
     -0.14478232       0.14478232       0.14478232 1.0 
     -0.15591942       0.15591942       0.15591942 1.0 
     -0.16705652       0.16705652       0.16705652 1.0 
     -0.17819362       0.17819362       0.17819362 1.0 
     -0.18933072       0.18933072       0.18933072 1.0 
     -0.20046782       0.20046782       0.20046782 1.0 
     -0.21160493       0.21160493       0.21160493 1.0 
     -0.22274203       0.22274203       0.22274203 1.0 
     -0.23387913       0.23387913       0.23387913 1.0 
     -0.24501623       0.24501623       0.24501623 1.0 
     -0.25615333       0.25615333       0.25615333 1.0 
     -0.26729043       0.26729043       0.26729043 1.0 
     -0.27842753       0.27842753       0.27842753 1.0 
     -0.28956464       0.28956464       0.28956464 1.0 
     -0.30070174       0.30070174       0.30070174 1.0 
     -0.30070174       0.30070174       0.30070174 1.0 
     -0.28647761       0.28647761       0.31492586 1.0 
     -0.27225349       0.27225349       0.32914999 1.0 
     -0.25802936       0.25802936       0.34337411 1.0 
     -0.24380523       0.24380523       0.35759824 1.0 
     -0.22958111       0.22958111       0.37182237 1.0 
     -0.21535698       0.21535698       0.38604649 1.0 
     -0.20113286       0.20113286       0.40027062 1.0 
     -0.18690873       0.18690873       0.41449474 1.0 
     -0.17268461       0.17268461       0.42871887 1.0 
     -0.15846048       0.15846048       0.44294299 1.0 
     -0.14423635       0.14423635       0.45716712 1.0 
     -0.14423635       0.14423635       0.45716712 1.0 
     -0.12620681       0.12620681       0.46252123 1.0 
     -0.10817727       0.10817727       0.46787534 1.0 
     -0.09014772       0.09014772       0.47322945 1.0 
     -0.07211818       0.07211818       0.47858356 1.0 
     -0.05408863       0.05408863       0.48393767 1.0 
     -0.03605909       0.03605909       0.48929178 1.0 
     -0.01802954       0.01802954       0.49464589 1.0 
      0.00000000      -0.00000000       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 
      0.25000000       0.25000000       0.25000000 1.0 
      0.23529412       0.26470588       0.23529412 1.0 
      0.22058824       0.27941176       0.22058824 1.0 
      0.20588235       0.29411765       0.20588235 1.0 
      0.19117647       0.30882353       0.19117647 1.0 
      0.17647059       0.32352941       0.17647059 1.0 
      0.16176471       0.33823529       0.16176471 1.0 
      0.14705882       0.35294118       0.14705882 1.0 
      0.13235294       0.36764706       0.13235294 1.0 
      0.11764706       0.38235294       0.11764706 1.0 
      0.10294118       0.39705882       0.10294118 1.0 
      0.08823529       0.41176471       0.08823529 1.0 
      0.07352941       0.42647059       0.07352941 1.0 
      0.05882353       0.44117647       0.05882353 1.0 
      0.04411765       0.45588235       0.04411765 1.0 
      0.02941176       0.47058824       0.02941176 1.0 
      0.01470588       0.48529412       0.01470588 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.02505848       0.51660819      -0.02505848 1.0 
      0.05011696       0.53321638      -0.05011696 1.0 
      0.07517543       0.54982457      -0.07517543 1.0 
      0.10023391       0.56643275      -0.10023391 1.0 
      0.12529239       0.58304094      -0.12529239 1.0 
      0.15035087       0.59964913      -0.15035087 1.0 
      0.17540935       0.61625732      -0.17540935 1.0 
      0.20046782       0.63286551      -0.20046782 1.0 
      0.22552630       0.64947370      -0.22552630 1.0 
      0.25058478       0.66608189      -0.25058478 1.0 
      0.27564326       0.68269007      -0.27564326 1.0 
      0.30070174       0.69929826      -0.30070174 1.0 
      0.30070174       0.69929826      -0.30070174 1.0 
      0.31177386       0.68822614      -0.31177386 1.0 
      0.32284599       0.67715401      -0.32284599 1.0 
      0.33391811       0.66608189      -0.33391811 1.0 
      0.34499024       0.65500976      -0.34499024 1.0 
      0.35606237       0.64393763      -0.35606237 1.0 
      0.36713449       0.63286551      -0.36713449 1.0 
      0.37820662       0.62179338      -0.37820662 1.0 
      0.38927874       0.61072126      -0.38927874 1.0 
      0.40035087       0.59964913      -0.40035087 1.0 
      0.41142299       0.58857701      -0.41142299 1.0 
      0.42249512       0.57750488      -0.42249512 1.0 
      0.43356725       0.56643275      -0.43356725 1.0 
      0.44463937       0.55536063      -0.44463937 1.0 
      0.45571150       0.54428850      -0.45571150 1.0 
      0.46678362       0.53321638      -0.46678362 1.0 
      0.47785575       0.52214425      -0.47785575 1.0 
      0.48892787       0.51107213      -0.48892787 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.47619048       0.47619048      -0.47619048 1.0 
      0.45238095       0.45238095      -0.45238095 1.0 
      0.42857143       0.42857143      -0.42857143 1.0 
      0.40476190       0.40476190      -0.40476190 1.0 
      0.38095238       0.38095238      -0.38095238 1.0 
      0.35714286       0.35714286      -0.35714286 1.0 
      0.33333333       0.33333333      -0.33333333 1.0 
      0.30952381       0.30952381      -0.30952381 1.0 
      0.28571429       0.28571429      -0.28571429 1.0 
      0.26190476       0.26190476      -0.26190476 1.0 
      0.23809524       0.23809524      -0.23809524 1.0 
      0.21428571       0.21428571      -0.21428571 1.0 
      0.19047619       0.19047619      -0.19047619 1.0 
      0.16666667       0.16666667      -0.16666667 1.0 
      0.14285714       0.14285714      -0.14285714 1.0 
      0.11904762       0.11904762      -0.11904762 1.0 
      0.09523810       0.09523810      -0.09523810 1.0 
      0.07142857       0.07142857      -0.07142857 1.0 
      0.04761905       0.04761905      -0.04761905 1.0 
      0.02380952       0.02380952      -0.02380952 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01493629      -0.01493629       0.01493629 1.0 
      0.02987258      -0.02987258       0.02987258 1.0 
      0.04480886      -0.04480886       0.04480886 1.0 
      0.05974515      -0.05974515       0.05974515 1.0 
      0.07468144      -0.07468144       0.07468144 1.0 
      0.08961773      -0.08961773       0.08961773 1.0 
      0.10455401      -0.10455401       0.10455401 1.0 
      0.11949030      -0.11949030       0.11949030 1.0 
      0.13442659      -0.13442659       0.13442659 1.0 
      0.14936288      -0.14936288       0.14936288 1.0 
      0.16429917      -0.16429917       0.16429917 1.0 
      0.17923545      -0.17923545       0.17923545 1.0 
      0.19417174      -0.19417174       0.19417174 1.0 
      0.20910803      -0.20910803       0.20910803 1.0 
      0.22404432      -0.22404432       0.22404432 1.0 
      0.23898060      -0.23898060       0.23898060 1.0 
      0.25391689      -0.25391689       0.25391689 1.0 
      0.26885318      -0.26885318       0.26885318 1.0 
      0.28378947      -0.28378947       0.28378947 1.0 
      0.29872575      -0.29872575       0.29872575 1.0 
      0.31366204      -0.31366204       0.31366204 1.0 
      0.32859833      -0.32859833       0.32859833 1.0 
      0.34353462      -0.34353462       0.34353462 1.0 
      0.34353462      -0.34353462       0.34353462 1.0 
      0.35657340      -0.31490673       0.31490673 1.0 
      0.36961218      -0.28627885       0.28627885 1.0 
      0.38265096      -0.25765096       0.25765096 1.0 
      0.39568975      -0.22902308       0.22902308 1.0 
      0.40872853      -0.20039519       0.20039519 1.0 
      0.42176731      -0.17176731       0.17176731 1.0 
      0.43480609      -0.14313942       0.14313942 1.0 
      0.44784487      -0.11451154       0.11451154 1.0 
      0.46088365      -0.08588365       0.08588365 1.0 
      0.47392244      -0.05725577       0.05725577 1.0 
      0.48696122      -0.02862788       0.02862788 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.48913043       0.01086957       0.01086957 1.0 
      0.47826087       0.02173913       0.02173913 1.0 
      0.46739130       0.03260870       0.03260870 1.0 
      0.45652174       0.04347826       0.04347826 1.0 
      0.44565217       0.05434783       0.05434783 1.0 
      0.43478261       0.06521739       0.06521739 1.0 
      0.42391304       0.07608696       0.07608696 1.0 
      0.41304348       0.08695652       0.08695652 1.0 
      0.40217391       0.09782609       0.09782609 1.0 
      0.39130435       0.10869565       0.10869565 1.0 
      0.38043478       0.11956522       0.11956522 1.0 
      0.36956522       0.13043478       0.13043478 1.0 
      0.35869565       0.14130435       0.14130435 1.0 
      0.34782609       0.15217391       0.15217391 1.0 
      0.33695652       0.16304348       0.16304348 1.0 
      0.32608696       0.17391304       0.17391304 1.0 
      0.31521739       0.18478261       0.18478261 1.0 
      0.30434783       0.19565217       0.19565217 1.0 
      0.29347826       0.20652174       0.20652174 1.0 
      0.28260870       0.21739130       0.21739130 1.0 
      0.27173913       0.22826087       0.22826087 1.0 
      0.26086957       0.23913043       0.23913043 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.14423635      -0.14423635       0.54283288 1.0 
      0.15530848      -0.15530848       0.53176076 1.0 
      0.16638061      -0.16638061       0.52068863 1.0 
      0.17745273      -0.17745273       0.50961650 1.0 
      0.18852486      -0.18852486       0.49854438 1.0 
      0.19959698      -0.19959698       0.48747225 1.0 
      0.21066911      -0.21066911       0.47640013 1.0 
      0.22174123      -0.22174123       0.46532800 1.0 
      0.23281336      -0.23281336       0.45425588 1.0 
      0.24388549      -0.24388549       0.44318375 1.0 
      0.25495761      -0.25495761       0.43211162 1.0 
      0.26602974      -0.26602974       0.42103950 1.0 
      0.27710186      -0.27710186       0.40996737 1.0 
      0.28817399      -0.28817399       0.39889525 1.0 
      0.29924612      -0.29924612       0.38782312 1.0 
      0.31031824      -0.31031824       0.37675100 1.0 
      0.32139037      -0.32139037       0.36567887 1.0 
      0.33246249      -0.33246249       0.35460674 1.0 
      0.34353462      -0.34353462       0.34353462 1.0 
      0.65646538       0.34353462      -0.34353462 1.0 
      0.64224126       0.35775874      -0.35775874 1.0 
      0.62801713       0.37198287      -0.37198287 1.0 
      0.61379301       0.38620699      -0.38620699 1.0 
      0.59956888       0.40043112      -0.40043112 1.0 
      0.58534475       0.41465525      -0.41465525 1.0 
      0.57112063       0.42887937      -0.42887937 1.0 
      0.55689650       0.44310350      -0.44310350 1.0 
      0.54267238       0.45732762      -0.45732762 1.0 
      0.52844825       0.47155175      -0.47155175 1.0 
      0.51422413       0.48577587      -0.48577587 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 

