! Pwscf input file created with pymatgen.py 
! Compound: Tl3AsS3
&control
         calculation     = 'bands'
         prefix          = 'Tl3AsS3'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           11.3321198382363004
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000002
         celldm(4)       =           -0.2734556145895827
         celldm(5)       =           -0.2734556145895827
         celldm(6)       =           -0.2734556145895827
         nat             =        7
         ntyp            =        3
         ecutwfc         =       45.00000000
         ecutrho         =      211.00000000
         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
 S  32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
As  74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
271
      0.00000000       0.00000000       0.00000000 1.0 
      0.01006750      -0.01557353       0.01006750 1.0 
      0.02013500      -0.03114705       0.02013500 1.0 
      0.03020250      -0.04672058       0.03020250 1.0 
      0.04027000      -0.06229411       0.04027000 1.0 
      0.05033749      -0.07786763       0.05033749 1.0 
      0.06040499      -0.09344116       0.06040499 1.0 
      0.07047249      -0.10901469       0.07047249 1.0 
      0.08053999      -0.12458822       0.08053999 1.0 
      0.09060749      -0.14016174       0.09060749 1.0 
      0.10067499      -0.15573527       0.10067499 1.0 
      0.11074249      -0.17130880       0.11074249 1.0 
      0.12080999      -0.18688232       0.12080999 1.0 
      0.13087748      -0.20245585       0.13087748 1.0 
      0.14094498      -0.21802938       0.14094498 1.0 
      0.15101248      -0.23360290       0.15101248 1.0 
      0.16107998      -0.24917643       0.16107998 1.0 
      0.17114748      -0.26474996       0.17114748 1.0 
      0.18121498      -0.28032348       0.18121498 1.0 
      0.19128248      -0.29589701       0.19128248 1.0 
      0.20134998      -0.31147054       0.20134998 1.0 
      0.21141747      -0.32704406       0.21141747 1.0 
      0.22148497      -0.34261759       0.22148497 1.0 
      0.23155247      -0.35819112       0.23155247 1.0 
      0.24161997      -0.37376465       0.24161997 1.0 
      0.25168747      -0.38933817       0.25168747 1.0 
      0.26175497      -0.40491170       0.26175497 1.0 
      0.27182247      -0.42048523       0.27182247 1.0 
      0.28188997      -0.43605875       0.28188997 1.0 
      0.29195746      -0.45163228       0.29195746 1.0 
      0.30202496      -0.46720581       0.30202496 1.0 
      0.31209246      -0.48277933       0.31209246 1.0 
      0.32215996      -0.49835286       0.32215996 1.0 
      0.33222746      -0.51392639       0.33222746 1.0 
      0.34229496      -0.52949991       0.34229496 1.0 
      0.35236246      -0.54507344       0.35236246 1.0 
      0.36242996      -0.56064697       0.36242996 1.0 
      0.37249745      -0.57622049       0.37249745 1.0 
      0.38256495      -0.59179402       0.38256495 1.0 
      0.39263245      -0.60736755       0.39263245 1.0 
      0.39263245      -0.60736755       0.39263245 1.0 
      0.39979029      -0.60020971       0.39979029 1.0 
      0.40694812      -0.59305188       0.40694812 1.0 
      0.41410596      -0.58589404       0.41410596 1.0 
      0.42126380      -0.57873620       0.42126380 1.0 
      0.42842163      -0.57157837       0.42842163 1.0 
      0.43557947      -0.56442053       0.43557947 1.0 
      0.44273731      -0.55726269       0.44273731 1.0 
      0.44989514      -0.55010486       0.44989514 1.0 
      0.45705298      -0.54294702       0.45705298 1.0 
      0.46421082      -0.53578918       0.46421082 1.0 
      0.47136865      -0.52863135       0.47136865 1.0 
      0.47852649      -0.52147351       0.47852649 1.0 
      0.48568433      -0.51431567       0.48568433 1.0 
      0.49284216      -0.50715784       0.49284216 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.49488726      -0.48130322       0.49488726 1.0 
      0.48977452      -0.46260643       0.48977452 1.0 
      0.48466178      -0.44390965       0.48466178 1.0 
      0.47954904      -0.42521287       0.47954904 1.0 
      0.47443630      -0.40651608       0.47443630 1.0 
      0.46932356      -0.38781930       0.46932356 1.0 
      0.46421082      -0.36912252       0.46421082 1.0 
      0.45909808      -0.35042573       0.45909808 1.0 
      0.45398534      -0.33172895       0.45398534 1.0 
      0.44887260      -0.31303217       0.44887260 1.0 
      0.44375986      -0.29433538       0.44375986 1.0 
      0.43864712      -0.27563860       0.43864712 1.0 
      0.43353437      -0.25694182       0.43353437 1.0 
      0.42842163      -0.23824503       0.42842163 1.0 
      0.42330889      -0.21954825       0.42330889 1.0 
      0.41819615      -0.20085147       0.41819615 1.0 
      0.41308341      -0.18215468       0.41308341 1.0 
      0.40797067      -0.16345790       0.40797067 1.0 
      0.40285793      -0.14476112       0.40285793 1.0 
      0.39774519      -0.12606433       0.39774519 1.0 
      0.39263245      -0.10736755       0.39263245 1.0 
      0.38751971      -0.08867076       0.38751971 1.0 
      0.38240697      -0.06997398       0.38240697 1.0 
      0.37729423      -0.05127720       0.37729423 1.0 
      0.37218149      -0.03258041       0.37218149 1.0 
      0.36706875      -0.01388363       0.36706875 1.0 
      0.36195601       0.00481315       0.36195601 1.0 
      0.35684327       0.02350994       0.35684327 1.0 
      0.35173053       0.04220672       0.35173053 1.0 
      0.34661779       0.06090350       0.34661779 1.0 
      0.34150505       0.07960029       0.34150505 1.0 
      0.33639231       0.09829707       0.33639231 1.0 
      0.33127957       0.11699385       0.33127957 1.0 
      0.32616683       0.13569064       0.32616683 1.0 
      0.32105409       0.15438742       0.32105409 1.0 
      0.31594135       0.17308420       0.31594135 1.0 
      0.31082861       0.19178099       0.31082861 1.0 
      0.30571586       0.21047777       0.30571586 1.0 
      0.30060312       0.22917455       0.30060312 1.0 
      0.29549038       0.24787134       0.29549038 1.0 
      0.29037764       0.26656812       0.29037764 1.0 
      0.28526490       0.28526490       0.28526490 1.0 
      0.28526490       0.28526490       0.28526490 1.0 
      0.27795042       0.27795042       0.27795042 1.0 
      0.27063593       0.27063593       0.27063593 1.0 
      0.26332145       0.26332145       0.26332145 1.0 
      0.25600696       0.25600696       0.25600696 1.0 
      0.24869248       0.24869248       0.24869248 1.0 
      0.24137800       0.24137800       0.24137800 1.0 
      0.23406351       0.23406351       0.23406351 1.0 
      0.22674903       0.22674903       0.22674903 1.0 
      0.21943454       0.21943454       0.21943454 1.0 
      0.21212006       0.21212006       0.21212006 1.0 
      0.20480557       0.20480557       0.20480557 1.0 
      0.19749109       0.19749109       0.19749109 1.0 
      0.19017660       0.19017660       0.19017660 1.0 
      0.18286212       0.18286212       0.18286212 1.0 
      0.17554763       0.17554763       0.17554763 1.0 
      0.16823315       0.16823315       0.16823315 1.0 
      0.16091866       0.16091866       0.16091866 1.0 
      0.15360418       0.15360418       0.15360418 1.0 
      0.14628969       0.14628969       0.14628969 1.0 
      0.13897521       0.13897521       0.13897521 1.0 
      0.13166072       0.13166072       0.13166072 1.0 
      0.12434624       0.12434624       0.12434624 1.0 
      0.11703176       0.11703176       0.11703176 1.0 
      0.10971727       0.10971727       0.10971727 1.0 
      0.10240279       0.10240279       0.10240279 1.0 
      0.09508830       0.09508830       0.09508830 1.0 
      0.08777382       0.08777382       0.08777382 1.0 
      0.08045933       0.08045933       0.08045933 1.0 
      0.07314485       0.07314485       0.07314485 1.0 
      0.06583036       0.06583036       0.06583036 1.0 
      0.05851588       0.05851588       0.05851588 1.0 
      0.05120139       0.05120139       0.05120139 1.0 
      0.04388691       0.04388691       0.04388691 1.0 
      0.03657242       0.03657242       0.03657242 1.0 
      0.02925794       0.02925794       0.02925794 1.0 
      0.02194345       0.02194345       0.02194345 1.0 
      0.01462897       0.01462897       0.01462897 1.0 
      0.00731448       0.00731448       0.00731448 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01515152      -0.01515152       0.00000000 1.0 
      0.03030303      -0.03030303       0.00000000 1.0 
      0.04545455      -0.04545455       0.00000000 1.0 
      0.06060606      -0.06060606       0.00000000 1.0 
      0.07575758      -0.07575758       0.00000000 1.0 
      0.09090909      -0.09090909       0.00000000 1.0 
      0.10606061      -0.10606061       0.00000000 1.0 
      0.12121212      -0.12121212       0.00000000 1.0 
      0.13636364      -0.13636364       0.00000000 1.0 
      0.15151515      -0.15151515       0.00000000 1.0 
      0.16666667      -0.16666667       0.00000000 1.0 
      0.18181818      -0.18181818       0.00000000 1.0 
      0.19696970      -0.19696970       0.00000000 1.0 
      0.21212121      -0.21212121       0.00000000 1.0 
      0.22727273      -0.22727273       0.00000000 1.0 
      0.24242424      -0.24242424       0.00000000 1.0 
      0.25757576      -0.25757576       0.00000000 1.0 
      0.27272727      -0.27272727       0.00000000 1.0 
      0.28787879      -0.28787879       0.00000000 1.0 
      0.30303030      -0.30303030       0.00000000 1.0 
      0.31818182      -0.31818182       0.00000000 1.0 
      0.33333333      -0.33333333       0.00000000 1.0 
      0.34848485      -0.34848485       0.00000000 1.0 
      0.36363636      -0.36363636       0.00000000 1.0 
      0.37878788      -0.37878788       0.00000000 1.0 
      0.39393939      -0.39393939       0.00000000 1.0 
      0.40909091      -0.40909091       0.00000000 1.0 
      0.42424242      -0.42424242       0.00000000 1.0 
      0.43939394      -0.43939394       0.00000000 1.0 
      0.45454545      -0.45454545       0.00000000 1.0 
      0.46969697      -0.46969697       0.00000000 1.0 
      0.48484848      -0.48484848       0.00000000 1.0 
      0.50000000      -0.50000000       0.00000000 1.0 
      0.50000000      -0.50000000       0.00000000 1.0 
      0.50511274      -0.49488726      -0.01869678 1.0 
      0.51022548      -0.48977452      -0.03739357 1.0 
      0.51533822      -0.48466178      -0.05609035 1.0 
      0.52045096      -0.47954904      -0.07478713 1.0 
      0.52556370      -0.47443630      -0.09348392 1.0 
      0.53067644      -0.46932356      -0.11218070 1.0 
      0.53578918      -0.46421082      -0.13087748 1.0 
      0.54090192      -0.45909808      -0.14957427 1.0 
      0.54601466      -0.45398534      -0.16827105 1.0 
      0.55112740      -0.44887260      -0.18696783 1.0 
      0.55624014      -0.44375986      -0.20566462 1.0 
      0.56135288      -0.43864712      -0.22436140 1.0 
      0.56646563      -0.43353437      -0.24305818 1.0 
      0.57157837      -0.42842163      -0.26175497 1.0 
      0.57669111      -0.42330889      -0.28045175 1.0 
      0.58180385      -0.41819615      -0.29914853 1.0 
      0.58691659      -0.41308341      -0.31784532 1.0 
      0.59202933      -0.40797067      -0.33654210 1.0 
      0.59714207      -0.40285793      -0.35523888 1.0 
      0.60225481      -0.39774519      -0.37393567 1.0 
      0.60736755      -0.39263245      -0.39263245 1.0 
      0.60736755      -0.39263245      -0.39263245 1.0 
      0.61452538      -0.38547462      -0.38547462 1.0 
      0.62168322      -0.37831678      -0.37831678 1.0 
      0.62884106      -0.37115894      -0.37115894 1.0 
      0.63599889      -0.36400111      -0.36400111 1.0 
      0.64315673      -0.35684327      -0.35684327 1.0 
      0.65031457      -0.34968543      -0.34968543 1.0 
      0.65747240      -0.34252760      -0.34252760 1.0 
      0.66463024      -0.33536976      -0.33536976 1.0 
      0.67178808      -0.32821192      -0.32821192 1.0 
      0.67894591      -0.32105409      -0.32105409 1.0 
      0.68610375      -0.31389625      -0.31389625 1.0 
      0.69326159      -0.30673841      -0.30673841 1.0 
      0.70041942      -0.29958058      -0.29958058 1.0 
      0.70757726      -0.29242274      -0.29242274 1.0 
      0.71473510      -0.28526490      -0.28526490 1.0 
      0.71473510      -0.28526490      -0.28526490 1.0 
      0.70614569      -0.27385431      -0.27385431 1.0 
      0.69755629      -0.26244371      -0.26244371 1.0 
      0.68896689      -0.25103311      -0.25103311 1.0 
      0.68037748      -0.23962252      -0.23962252 1.0 
      0.67178808      -0.22821192      -0.22821192 1.0 
      0.66319867      -0.21680133      -0.21680133 1.0 
      0.65460927      -0.20539073      -0.20539073 1.0 
      0.64601987      -0.19398013      -0.19398013 1.0 
      0.63743046      -0.18256954      -0.18256954 1.0 
      0.62884106      -0.17115894      -0.17115894 1.0 
      0.62025165      -0.15974835      -0.15974835 1.0 
      0.61166225      -0.14833775      -0.14833775 1.0 
      0.60307285      -0.13692715      -0.13692715 1.0 
      0.59448344      -0.12551656      -0.12551656 1.0 
      0.58589404      -0.11410596      -0.11410596 1.0 
      0.57730463      -0.10269537      -0.10269537 1.0 
      0.56871523      -0.09128477      -0.09128477 1.0 
      0.56012583      -0.07987417      -0.07987417 1.0 
      0.55153642      -0.06846358      -0.06846358 1.0 
      0.54294702      -0.05705298      -0.05705298 1.0 
      0.53435762      -0.04564238      -0.04564238 1.0 
      0.52576821      -0.03423179      -0.03423179 1.0 
      0.51717881      -0.02282119      -0.02282119 1.0 
      0.50858940      -0.01141060      -0.01141060 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000      -0.01515152       0.01515152 1.0 
      0.50000000      -0.03030303       0.03030303 1.0 
      0.50000000      -0.04545455       0.04545455 1.0 
      0.50000000      -0.06060606       0.06060606 1.0 
      0.50000000      -0.07575758       0.07575758 1.0 
      0.50000000      -0.09090909       0.09090909 1.0 
      0.50000000      -0.10606061       0.10606061 1.0 
      0.50000000      -0.12121212       0.12121212 1.0 
      0.50000000      -0.13636364       0.13636364 1.0 
      0.50000000      -0.15151515       0.15151515 1.0 
      0.50000000      -0.16666667       0.16666667 1.0 
      0.50000000      -0.18181818       0.18181818 1.0 
      0.50000000      -0.19696970       0.19696970 1.0 
      0.50000000      -0.21212121       0.21212121 1.0 
      0.50000000      -0.22727273       0.22727273 1.0 
      0.50000000      -0.24242424       0.24242424 1.0 
      0.50000000      -0.25757576       0.25757576 1.0 
      0.50000000      -0.27272727       0.27272727 1.0 
      0.50000000      -0.28787879       0.28787879 1.0 
      0.50000000      -0.30303030       0.30303030 1.0 
      0.50000000      -0.31818182       0.31818182 1.0 
      0.50000000      -0.33333333       0.33333333 1.0 
      0.50000000      -0.34848485       0.34848485 1.0 
      0.50000000      -0.36363636       0.36363636 1.0 
      0.50000000      -0.37878788       0.37878788 1.0 
      0.50000000      -0.39393939       0.39393939 1.0 
      0.50000000      -0.40909091       0.40909091 1.0 
      0.50000000      -0.42424242       0.42424242 1.0 
      0.50000000      -0.43939394       0.43939394 1.0 
      0.50000000      -0.45454545       0.45454545 1.0 
      0.50000000      -0.46969697       0.46969697 1.0 
      0.50000000      -0.48484848       0.48484848 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 

