! Pwscf input file created with ciftopw.py 
! Compound: Ru(CO)4
&control
         calculation     = 'bands'
         prefix          = 'RuxCOx4'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           15.8866176792046971
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.7685288627335880
         celldm(5)       =           -0.6473741143377387
         celldm(6)       =            0.4159029770713267
         nat             =       18
         ntyp            =        3
         ecutwfc         =       80.00000000
         ecutrho         =      327.00000000
         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
 O  15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF 
 C  12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
272
      0.00000000       0.00000000       0.00000000 1.0 
     -0.00908968       0.00908968       0.00908968 1.0 
     -0.01817937       0.01817937       0.01817937 1.0 
     -0.02726905       0.02726905       0.02726905 1.0 
     -0.03635873       0.03635873       0.03635873 1.0 
     -0.04544842       0.04544842       0.04544842 1.0 
     -0.05453810       0.05453810       0.05453810 1.0 
     -0.06362779       0.06362779       0.06362779 1.0 
     -0.07271747       0.07271747       0.07271747 1.0 
     -0.08180715       0.08180715       0.08180715 1.0 
     -0.09089684       0.09089684       0.09089684 1.0 
     -0.09998652       0.09998652       0.09998652 1.0 
     -0.10907620       0.10907620       0.10907620 1.0 
     -0.11816589       0.11816589       0.11816589 1.0 
     -0.12725557       0.12725557       0.12725557 1.0 
     -0.13634526       0.13634526       0.13634526 1.0 
     -0.14543494       0.14543494       0.14543494 1.0 
     -0.15452462       0.15452462       0.15452462 1.0 
     -0.16361431       0.16361431       0.16361431 1.0 
     -0.17270399       0.17270399       0.17270399 1.0 
     -0.18179367       0.18179367       0.18179367 1.0 
     -0.19088336       0.19088336       0.19088336 1.0 
     -0.19997304       0.19997304       0.19997304 1.0 
     -0.20906273       0.20906273       0.20906273 1.0 
     -0.21815241       0.21815241       0.21815241 1.0 
     -0.22724209       0.22724209       0.22724209 1.0 
     -0.23633178       0.23633178       0.23633178 1.0 
     -0.24542146       0.24542146       0.24542146 1.0 
     -0.25451114       0.25451114       0.25451114 1.0 
     -0.26360083       0.26360083       0.26360083 1.0 
     -0.27269051       0.27269051       0.27269051 1.0 
     -0.28178020       0.28178020       0.28178020 1.0 
     -0.29086988       0.29086988       0.29086988 1.0 
     -0.29086988       0.29086988       0.29086988 1.0 
     -0.27982645       0.27982645       0.30191331 1.0 
     -0.26878302       0.26878302       0.31295674 1.0 
     -0.25773958       0.25773958       0.32400017 1.0 
     -0.24669615       0.24669615       0.33504361 1.0 
     -0.23565272       0.23565272       0.34608704 1.0 
     -0.22460929       0.22460929       0.35713047 1.0 
     -0.21356586       0.21356586       0.36817390 1.0 
     -0.20252243       0.20252243       0.37921733 1.0 
     -0.19147899       0.19147899       0.39026076 1.0 
     -0.18043556       0.18043556       0.40130420 1.0 
     -0.16939213       0.16939213       0.41234763 1.0 
     -0.15834870       0.15834870       0.42339106 1.0 
     -0.14730527       0.14730527       0.43443449 1.0 
     -0.13626184       0.13626184       0.44547792 1.0 
     -0.12521840       0.12521840       0.45652136 1.0 
     -0.11417497       0.11417497       0.46756479 1.0 
     -0.10313154       0.10313154       0.47860822 1.0 
     -0.10313154       0.10313154       0.47860822 1.0 
     -0.09024010       0.09024010       0.48128219 1.0 
     -0.07734866       0.07734866       0.48395616 1.0 
     -0.06445721       0.06445721       0.48663014 1.0 
     -0.05156577       0.05156577       0.48930411 1.0 
     -0.03867433       0.03867433       0.49197808 1.0 
     -0.02578289       0.02578289       0.49465205 1.0 
     -0.01289144       0.01289144       0.49732603 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.02083333       0.02083333       0.47916667 1.0 
      0.04166667       0.04166667       0.45833333 1.0 
      0.06250000       0.06250000       0.43750000 1.0 
      0.08333333       0.08333333       0.41666667 1.0 
      0.10416667       0.10416667       0.39583333 1.0 
      0.12500000       0.12500000       0.37500000 1.0 
      0.14583333       0.14583333       0.35416667 1.0 
      0.16666667       0.16666667       0.33333333 1.0 
      0.18750000       0.18750000       0.31250000 1.0 
      0.20833333       0.20833333       0.29166667 1.0 
      0.22916667       0.22916667       0.27083333 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.23913043       0.26086957       0.23913043 1.0 
      0.22826087       0.27173913       0.22826087 1.0 
      0.21739130       0.28260870       0.21739130 1.0 
      0.20652174       0.29347826       0.20652174 1.0 
      0.19565217       0.30434783       0.19565217 1.0 
      0.18478261       0.31521739       0.18478261 1.0 
      0.17391304       0.32608696       0.17391304 1.0 
      0.16304348       0.33695652       0.16304348 1.0 
      0.15217391       0.34782609       0.15217391 1.0 
      0.14130435       0.35869565       0.14130435 1.0 
      0.13043478       0.36956522       0.13043478 1.0 
      0.11956522       0.38043478       0.11956522 1.0 
      0.10869565       0.39130435       0.10869565 1.0 
      0.09782609       0.40217391       0.09782609 1.0 
      0.08695652       0.41304348       0.08695652 1.0 
      0.07608696       0.42391304       0.07608696 1.0 
      0.06521739       0.43478261       0.06521739 1.0 
      0.05434783       0.44565217       0.05434783 1.0 
      0.04347826       0.45652174       0.04347826 1.0 
      0.03260870       0.46739130       0.03260870 1.0 
      0.02173913       0.47826087       0.02173913 1.0 
      0.01086957       0.48913043       0.01086957 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.00000000       0.50000000       0.00000000 1.0 
      0.02423916       0.51742751      -0.02423916 1.0 
      0.04847831       0.53485502      -0.04847831 1.0 
      0.07271747       0.55228253      -0.07271747 1.0 
      0.09695663       0.56971004      -0.09695663 1.0 
      0.12119578       0.58713755      -0.12119578 1.0 
      0.14543494       0.60456506      -0.14543494 1.0 
      0.16967410       0.62199257      -0.16967410 1.0 
      0.19391325       0.63942008      -0.19391325 1.0 
      0.21815241       0.65684759      -0.21815241 1.0 
      0.24239157       0.67427510      -0.24239157 1.0 
      0.26663072       0.69170261      -0.26663072 1.0 
      0.29086988       0.70913012      -0.29086988 1.0 
      0.29086988       0.70913012      -0.29086988 1.0 
      0.29996249       0.70003751      -0.29996249 1.0 
      0.30905511       0.69094489      -0.30905511 1.0 
      0.31814772       0.68185228      -0.31814772 1.0 
      0.32724034       0.67275966      -0.32724034 1.0 
      0.33633295       0.66366705      -0.33633295 1.0 
      0.34542556       0.65457444      -0.34542556 1.0 
      0.35451818       0.64548182      -0.35451818 1.0 
      0.36361079       0.63638921      -0.36361079 1.0 
      0.37270341       0.62729659      -0.37270341 1.0 
      0.38179602       0.61820398      -0.38179602 1.0 
      0.39088863       0.60911137      -0.39088863 1.0 
      0.39998125       0.60001875      -0.39998125 1.0 
      0.40907386       0.59092614      -0.40907386 1.0 
      0.41816647       0.58183353      -0.41816647 1.0 
      0.42725909       0.57274091      -0.42725909 1.0 
      0.43635170       0.56364830      -0.43635170 1.0 
      0.44544432       0.55455568      -0.44544432 1.0 
      0.45453693       0.54546307      -0.45453693 1.0 
      0.46362954       0.53637046      -0.46362954 1.0 
      0.47272216       0.52727784      -0.47272216 1.0 
      0.48181477       0.51818523      -0.48181477 1.0 
      0.49090739       0.50909261      -0.49090739 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 
      0.47826087       0.47826087      -0.47826087 1.0 
      0.45652174       0.45652174      -0.45652174 1.0 
      0.43478261       0.43478261      -0.43478261 1.0 
      0.41304348       0.41304348      -0.41304348 1.0 
      0.39130435       0.39130435      -0.39130435 1.0 
      0.36956522       0.36956522      -0.36956522 1.0 
      0.34782609       0.34782609      -0.34782609 1.0 
      0.32608696       0.32608696      -0.32608696 1.0 
      0.30434783       0.30434783      -0.30434783 1.0 
      0.28260870       0.28260870      -0.28260870 1.0 
      0.26086957       0.26086957      -0.26086957 1.0 
      0.23913043       0.23913043      -0.23913043 1.0 
      0.21739130       0.21739130      -0.21739130 1.0 
      0.19565217       0.19565217      -0.19565217 1.0 
      0.17391304       0.17391304      -0.17391304 1.0 
      0.15217391       0.15217391      -0.15217391 1.0 
      0.13043478       0.13043478      -0.13043478 1.0 
      0.10869565       0.10869565      -0.10869565 1.0 
      0.08695652       0.08695652      -0.08695652 1.0 
      0.06521739       0.06521739      -0.06521739 1.0 
      0.04347826       0.04347826      -0.04347826 1.0 
      0.02173913       0.02173913      -0.02173913 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01115220      -0.01115220       0.01115220 1.0 
      0.02230440      -0.02230440       0.02230440 1.0 
      0.03345661      -0.03345661       0.03345661 1.0 
      0.04460881      -0.04460881       0.04460881 1.0 
      0.05576101      -0.05576101       0.05576101 1.0 
      0.06691321      -0.06691321       0.06691321 1.0 
      0.07806542      -0.07806542       0.07806542 1.0 
      0.08921762      -0.08921762       0.08921762 1.0 
      0.10036982      -0.10036982       0.10036982 1.0 
      0.11152202      -0.11152202       0.11152202 1.0 
      0.12267422      -0.12267422       0.12267422 1.0 
      0.13382643      -0.13382643       0.13382643 1.0 
      0.14497863      -0.14497863       0.14497863 1.0 
      0.15613083      -0.15613083       0.15613083 1.0 
      0.16728303      -0.16728303       0.16728303 1.0 
      0.17843523      -0.17843523       0.17843523 1.0 
      0.18958744      -0.18958744       0.18958744 1.0 
      0.20073964      -0.20073964       0.20073964 1.0 
      0.21189184      -0.21189184       0.21189184 1.0 
      0.22304404      -0.22304404       0.22304404 1.0 
      0.23419625      -0.23419625       0.23419625 1.0 
      0.24534845      -0.24534845       0.24534845 1.0 
      0.25650065      -0.25650065       0.25650065 1.0 
      0.26765285      -0.26765285       0.26765285 1.0 
      0.27880505      -0.27880505       0.27880505 1.0 
      0.28995726      -0.28995726       0.28995726 1.0 
      0.30110946      -0.30110946       0.30110946 1.0 
      0.31226166      -0.31226166       0.31226166 1.0 
      0.31226166      -0.31226166       0.31226166 1.0 
      0.32670307      -0.28824153       0.28824153 1.0 
      0.34114448      -0.26422141       0.26422141 1.0 
      0.35558589      -0.24020128       0.24020128 1.0 
      0.37002730      -0.21618115       0.21618115 1.0 
      0.38446871      -0.19216102       0.19216102 1.0 
      0.39891013      -0.16814089       0.16814089 1.0 
      0.41335154      -0.14412077       0.14412077 1.0 
      0.42779295      -0.12010064       0.12010064 1.0 
      0.44223436      -0.09608051       0.09608051 1.0 
      0.45667577      -0.07206038       0.07206038 1.0 
      0.47111718      -0.04804026       0.04804026 1.0 
      0.48555859      -0.02402013       0.02402013 1.0 
      0.50000000      -0.00000000       0.00000000 1.0 
      0.50000000      -0.00000000       0.00000000 1.0 
      0.49107143       0.00892857       0.00892857 1.0 
      0.48214286       0.01785714       0.01785714 1.0 
      0.47321429       0.02678571       0.02678571 1.0 
      0.46428571       0.03571429       0.03571429 1.0 
      0.45535714       0.04464286       0.04464286 1.0 
      0.44642857       0.05357143       0.05357143 1.0 
      0.43750000       0.06250000       0.06250000 1.0 
      0.42857143       0.07142857       0.07142857 1.0 
      0.41964286       0.08035714       0.08035714 1.0 
      0.41071429       0.08928571       0.08928571 1.0 
      0.40178571       0.09821429       0.09821429 1.0 
      0.39285714       0.10714286       0.10714286 1.0 
      0.38392857       0.11607143       0.11607143 1.0 
      0.37500000       0.12500000       0.12500000 1.0 
      0.36607143       0.13392857       0.13392857 1.0 
      0.35714286       0.14285714       0.14285714 1.0 
      0.34821429       0.15178571       0.15178571 1.0 
      0.33928571       0.16071429       0.16071429 1.0 
      0.33035714       0.16964286       0.16964286 1.0 
      0.32142857       0.17857143       0.17857143 1.0 
      0.31250000       0.18750000       0.18750000 1.0 
      0.30357143       0.19642857       0.19642857 1.0 
      0.29464286       0.20535714       0.20535714 1.0 
      0.28571429       0.21428571       0.21428571 1.0 
      0.27678571       0.22321429       0.22321429 1.0 
      0.26785714       0.23214286       0.23214286 1.0 
      0.25892857       0.24107143       0.24107143 1.0 
      0.25000000       0.25000000       0.25000000 1.0 
      0.10313154      -0.10313154       0.52139178 1.0 
      0.11222415      -0.11222415       0.51229917 1.0 
      0.12131677      -0.12131677       0.50320655 1.0 
      0.13040938      -0.13040938       0.49411394 1.0 
      0.13950200      -0.13950200       0.48502133 1.0 
      0.14859461      -0.14859461       0.47592871 1.0 
      0.15768722      -0.15768722       0.46683610 1.0 
      0.16677984      -0.16677984       0.45774348 1.0 
      0.17587245      -0.17587245       0.44865087 1.0 
      0.18496507      -0.18496507       0.43955826 1.0 
      0.19405768      -0.19405768       0.43046564 1.0 
      0.20315029      -0.20315029       0.42137303 1.0 
      0.21224291      -0.21224291       0.41228041 1.0 
      0.22133552      -0.22133552       0.40318780 1.0 
      0.23042814      -0.23042814       0.39409519 1.0 
      0.23952075      -0.23952075       0.38500257 1.0 
      0.24861336      -0.24861336       0.37590996 1.0 
      0.25770598      -0.25770598       0.36681734 1.0 
      0.26679859      -0.26679859       0.35772473 1.0 
      0.27589121      -0.27589121       0.34863212 1.0 
      0.28498382      -0.28498382       0.33953950 1.0 
      0.29407643      -0.29407643       0.33044689 1.0 
      0.30316905      -0.30316905       0.32135428 1.0 
      0.31226166      -0.31226166       0.31226166 1.0 
      0.68773834       0.31226166      -0.31226166 1.0 
      0.67669491       0.32330509      -0.32330509 1.0 
      0.66565148       0.33434852      -0.33434852 1.0 
      0.65460804       0.34539196      -0.34539196 1.0 
      0.64356461       0.35643539      -0.35643539 1.0 
      0.63252118       0.36747882      -0.36747882 1.0 
      0.62147775       0.37852225      -0.37852225 1.0 
      0.61043432       0.38956568      -0.38956568 1.0 
      0.59939089       0.40060911      -0.40060911 1.0 
      0.58834745       0.41165255      -0.41165255 1.0 
      0.57730402       0.42269598      -0.42269598 1.0 
      0.56626059       0.43373941      -0.43373941 1.0 
      0.55521716       0.44478284      -0.44478284 1.0 
      0.54417373       0.45582627      -0.45582627 1.0 
      0.53313030       0.46686970      -0.46686970 1.0 
      0.52208686       0.47791314      -0.47791314 1.0 
      0.51104343       0.48895657      -0.48895657 1.0 
      0.50000000       0.50000000      -0.50000000 1.0 

