! Pwscf input file created with ciftopw.py 
! Compound: B4CCl6O
&control
         calculation     = 'bands'
         prefix          = 'B4CCl6O'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           13.0698821789156714
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            1.0000000000000000
         celldm(4)       =           -0.2994933629427775
         celldm(5)       =           -0.2994933629427775
         celldm(6)       =           -0.2994933629427775
         nat             =       12
         ntyp            =        4
         ecutwfc         =       47.00000000
         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 
Cl  35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 B  10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 C  12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
239
      0.00000000       0.00000000       0.00000000 1.0 
      0.01131663      -0.01809514       0.01131663 1.0 
      0.02263326      -0.03619027       0.02263326 1.0 
      0.03394988      -0.05428541       0.03394988 1.0 
      0.04526651      -0.07238055       0.04526651 1.0 
      0.05658314      -0.09047569       0.05658314 1.0 
      0.06789977      -0.10857082       0.06789977 1.0 
      0.07921639      -0.12666596       0.07921639 1.0 
      0.09053302      -0.14476110       0.09053302 1.0 
      0.10184965      -0.16285623       0.10184965 1.0 
      0.11316628      -0.18095137       0.11316628 1.0 
      0.12448290      -0.19904651       0.12448290 1.0 
      0.13579953      -0.21714165       0.13579953 1.0 
      0.14711616      -0.23523678       0.14711616 1.0 
      0.15843279      -0.25333192       0.15843279 1.0 
      0.16974941      -0.27142706       0.16974941 1.0 
      0.18106604      -0.28952219       0.18106604 1.0 
      0.19238267      -0.30761733       0.19238267 1.0 
      0.20369930      -0.32571247       0.20369930 1.0 
      0.21501592      -0.34380761       0.21501592 1.0 
      0.22633255      -0.36190274       0.22633255 1.0 
      0.23764918      -0.37999788       0.23764918 1.0 
      0.24896581      -0.39809302       0.24896581 1.0 
      0.26028243      -0.41618816       0.26028243 1.0 
      0.27159906      -0.43428329       0.27159906 1.0 
      0.28291569      -0.45237843       0.28291569 1.0 
      0.29423232      -0.47047357       0.29423232 1.0 
      0.30554894      -0.48856870       0.30554894 1.0 
      0.31686557      -0.50666384       0.31686557 1.0 
      0.32818220      -0.52475898       0.32818220 1.0 
      0.33949883      -0.54285412       0.33949883 1.0 
      0.35081545      -0.56094925       0.35081545 1.0 
      0.36213208      -0.57904439       0.36213208 1.0 
      0.37344871      -0.59713953       0.37344871 1.0 
      0.38476534      -0.61523466       0.38476534 1.0 
      0.38476534      -0.61523466       0.38476534 1.0 
      0.39244765      -0.60755235       0.39244765 1.0 
      0.40012996      -0.59987004       0.40012996 1.0 
      0.40781227      -0.59218773       0.40781227 1.0 
      0.41549458      -0.58450542       0.41549458 1.0 
      0.42317689      -0.57682311       0.42317689 1.0 
      0.43085920      -0.56914080       0.43085920 1.0 
      0.43854151      -0.56145849       0.43854151 1.0 
      0.44622382      -0.55377618       0.44622382 1.0 
      0.45390613      -0.54609387       0.45390613 1.0 
      0.46158845      -0.53841155       0.46158845 1.0 
      0.46927076      -0.53072924       0.46927076 1.0 
      0.47695307      -0.52304693       0.47695307 1.0 
      0.48463538      -0.51536462       0.48463538 1.0 
      0.49231769      -0.50768231       0.49231769 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
      0.49341516      -0.47801341       0.49341516 1.0 
      0.48683032      -0.45602682       0.48683032 1.0 
      0.48024549      -0.43404023       0.48024549 1.0 
      0.47366065      -0.41205364       0.47366065 1.0 
      0.46707581      -0.39006705       0.46707581 1.0 
      0.46049097      -0.36808046       0.46049097 1.0 
      0.45390613      -0.34609387       0.45390613 1.0 
      0.44732130      -0.32410728       0.44732130 1.0 
      0.44073646      -0.30212068       0.44073646 1.0 
      0.43415162      -0.28013409       0.43415162 1.0 
      0.42756678      -0.25814750       0.42756678 1.0 
      0.42098194      -0.23616091       0.42098194 1.0 
      0.41439711      -0.21417432       0.41439711 1.0 
      0.40781227      -0.19218773       0.40781227 1.0 
      0.40122743      -0.17020114       0.40122743 1.0 
      0.39464259      -0.14821455       0.39464259 1.0 
      0.38805775      -0.12622796       0.38805775 1.0 
      0.38147292      -0.10424137       0.38147292 1.0 
      0.37488808      -0.08225478       0.37488808 1.0 
      0.36830324      -0.06026819       0.36830324 1.0 
      0.36171840      -0.03828160       0.36171840 1.0 
      0.35513356      -0.01629501       0.35513356 1.0 
      0.34854873       0.00569158       0.34854873 1.0 
      0.34196389       0.02767817       0.34196389 1.0 
      0.33537905       0.04966477       0.33537905 1.0 
      0.32879421       0.07165136       0.32879421 1.0 
      0.32220938       0.09363795       0.32220938 1.0 
      0.31562454       0.11562454       0.31562454 1.0 
      0.30903970       0.13761113       0.30903970 1.0 
      0.30245486       0.15959772       0.30245486 1.0 
      0.29587002       0.18158431       0.29587002 1.0 
      0.28928519       0.20357090       0.28928519 1.0 
      0.28270035       0.22555749       0.28270035 1.0 
      0.27611551       0.24754408       0.27611551 1.0 
      0.26953067       0.26953067       0.26953067 1.0 
      0.26953067       0.26953067       0.26953067 1.0 
      0.26160330       0.26160330       0.26160330 1.0 
      0.25367593       0.25367593       0.25367593 1.0 
      0.24574855       0.24574855       0.24574855 1.0 
      0.23782118       0.23782118       0.23782118 1.0 
      0.22989381       0.22989381       0.22989381 1.0 
      0.22196644       0.22196644       0.22196644 1.0 
      0.21403906       0.21403906       0.21403906 1.0 
      0.20611169       0.20611169       0.20611169 1.0 
      0.19818432       0.19818432       0.19818432 1.0 
      0.19025694       0.19025694       0.19025694 1.0 
      0.18232957       0.18232957       0.18232957 1.0 
      0.17440220       0.17440220       0.17440220 1.0 
      0.16647483       0.16647483       0.16647483 1.0 
      0.15854745       0.15854745       0.15854745 1.0 
      0.15062008       0.15062008       0.15062008 1.0 
      0.14269271       0.14269271       0.14269271 1.0 
      0.13476534       0.13476534       0.13476534 1.0 
      0.12683796       0.12683796       0.12683796 1.0 
      0.11891059       0.11891059       0.11891059 1.0 
      0.11098322       0.11098322       0.11098322 1.0 
      0.10305584       0.10305584       0.10305584 1.0 
      0.09512847       0.09512847       0.09512847 1.0 
      0.08720110       0.08720110       0.08720110 1.0 
      0.07927373       0.07927373       0.07927373 1.0 
      0.07134635       0.07134635       0.07134635 1.0 
      0.06341898       0.06341898       0.06341898 1.0 
      0.05549161       0.05549161       0.05549161 1.0 
      0.04756424       0.04756424       0.04756424 1.0 
      0.03963686       0.03963686       0.03963686 1.0 
      0.03170949       0.03170949       0.03170949 1.0 
      0.02378212       0.02378212       0.02378212 1.0 
      0.01585475       0.01585475       0.01585475 1.0 
      0.00792737       0.00792737       0.00792737 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01724138      -0.01724138       0.00000000 1.0 
      0.03448276      -0.03448276       0.00000000 1.0 
      0.05172414      -0.05172414       0.00000000 1.0 
      0.06896552      -0.06896552       0.00000000 1.0 
      0.08620690      -0.08620690       0.00000000 1.0 
      0.10344828      -0.10344828       0.00000000 1.0 
      0.12068966      -0.12068966       0.00000000 1.0 
      0.13793103      -0.13793103       0.00000000 1.0 
      0.15517241      -0.15517241       0.00000000 1.0 
      0.17241379      -0.17241379       0.00000000 1.0 
      0.18965517      -0.18965517       0.00000000 1.0 
      0.20689655      -0.20689655       0.00000000 1.0 
      0.22413793      -0.22413793       0.00000000 1.0 
      0.24137931      -0.24137931       0.00000000 1.0 
      0.25862069      -0.25862069       0.00000000 1.0 
      0.27586207      -0.27586207       0.00000000 1.0 
      0.29310345      -0.29310345       0.00000000 1.0 
      0.31034483      -0.31034483       0.00000000 1.0 
      0.32758621      -0.32758621       0.00000000 1.0 
      0.34482759      -0.34482759       0.00000000 1.0 
      0.36206897      -0.36206897       0.00000000 1.0 
      0.37931034      -0.37931034       0.00000000 1.0 
      0.39655172      -0.39655172       0.00000000 1.0 
      0.41379310      -0.41379310       0.00000000 1.0 
      0.43103448      -0.43103448       0.00000000 1.0 
      0.44827586      -0.44827586       0.00000000 1.0 
      0.46551724      -0.46551724       0.00000000 1.0 
      0.48275862      -0.48275862       0.00000000 1.0 
      0.50000000      -0.50000000       0.00000000 1.0 
      0.50000000      -0.50000000       0.00000000 1.0 
      0.50640193      -0.49359807      -0.02137585 1.0 
      0.51280385      -0.48719615      -0.04275170 1.0 
      0.51920578      -0.48079422      -0.06412756 1.0 
      0.52560770      -0.47439230      -0.08550341 1.0 
      0.53200963      -0.46799037      -0.10687926 1.0 
      0.53841155      -0.46158845      -0.12825511 1.0 
      0.54481348      -0.45518652      -0.14963096 1.0 
      0.55121541      -0.44878459      -0.17100682 1.0 
      0.55761733      -0.44238267      -0.19238267 1.0 
      0.56401926      -0.43598074      -0.21375852 1.0 
      0.57042118      -0.42957882      -0.23513437 1.0 
      0.57682311      -0.42317689      -0.25651022 1.0 
      0.58322504      -0.41677496      -0.27788608 1.0 
      0.58962696      -0.41037304      -0.29926193 1.0 
      0.59602889      -0.40397111      -0.32063778 1.0 
      0.60243081      -0.39756919      -0.34201363 1.0 
      0.60883274      -0.39116726      -0.36338948 1.0 
      0.61523466      -0.38476534      -0.38476534 1.0 
      0.61523466      -0.38476534      -0.38476534 1.0 
      0.62291698      -0.37708302      -0.37708302 1.0 
      0.63059929      -0.36940071      -0.36940071 1.0 
      0.63828160      -0.36171840      -0.36171840 1.0 
      0.64596391      -0.35403609      -0.35403609 1.0 
      0.65364622      -0.34635378      -0.34635378 1.0 
      0.66132853      -0.33867147      -0.33867147 1.0 
      0.66901084      -0.33098916      -0.33098916 1.0 
      0.67669315      -0.32330685      -0.32330685 1.0 
      0.68437546      -0.31562454      -0.31562454 1.0 
      0.69205777      -0.30794223      -0.30794223 1.0 
      0.69974008      -0.30025992      -0.30025992 1.0 
      0.70742240      -0.29257760      -0.29257760 1.0 
      0.71510471      -0.28489529      -0.28489529 1.0 
      0.72278702      -0.27721298      -0.27721298 1.0 
      0.73046933      -0.26953067      -0.26953067 1.0 
      0.73046933      -0.26953067      -0.26953067 1.0 
      0.71949460      -0.25669588      -0.25669588 1.0 
      0.70851987      -0.24386108      -0.24386108 1.0 
      0.69754514      -0.23102629      -0.23102629 1.0 
      0.68657041      -0.21819150      -0.21819150 1.0 
      0.67559568      -0.20535670      -0.20535670 1.0 
      0.66462095      -0.19252191      -0.19252191 1.0 
      0.65364622      -0.17968711      -0.17968711 1.0 
      0.64267149      -0.16685232      -0.16685232 1.0 
      0.63169676      -0.15401753      -0.15401753 1.0 
      0.62072203      -0.14118273      -0.14118273 1.0 
      0.60974730      -0.12834794      -0.12834794 1.0 
      0.59877257      -0.11551314      -0.11551314 1.0 
      0.58779784      -0.10267835      -0.10267835 1.0 
      0.57682311      -0.08984356      -0.08984356 1.0 
      0.56584838      -0.07700876      -0.07700876 1.0 
      0.55487365      -0.06417397      -0.06417397 1.0 
      0.54389892      -0.05133918      -0.05133918 1.0 
      0.53292419      -0.03850438      -0.03850438 1.0 
      0.52194946      -0.02566959      -0.02566959 1.0 
      0.51097473      -0.01283479      -0.01283479 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000      -0.01724138       0.01724138 1.0 
      0.50000000      -0.03448276       0.03448276 1.0 
      0.50000000      -0.05172414       0.05172414 1.0 
      0.50000000      -0.06896552       0.06896552 1.0 
      0.50000000      -0.08620690       0.08620690 1.0 
      0.50000000      -0.10344828       0.10344828 1.0 
      0.50000000      -0.12068966       0.12068966 1.0 
      0.50000000      -0.13793103       0.13793103 1.0 
      0.50000000      -0.15517241       0.15517241 1.0 
      0.50000000      -0.17241379       0.17241379 1.0 
      0.50000000      -0.18965517       0.18965517 1.0 
      0.50000000      -0.20689655       0.20689655 1.0 
      0.50000000      -0.22413793       0.22413793 1.0 
      0.50000000      -0.24137931       0.24137931 1.0 
      0.50000000      -0.25862069       0.25862069 1.0 
      0.50000000      -0.27586207       0.27586207 1.0 
      0.50000000      -0.29310345       0.29310345 1.0 
      0.50000000      -0.31034483       0.31034483 1.0 
      0.50000000      -0.32758621       0.32758621 1.0 
      0.50000000      -0.34482759       0.34482759 1.0 
      0.50000000      -0.36206897       0.36206897 1.0 
      0.50000000      -0.37931034       0.37931034 1.0 
      0.50000000      -0.39655172       0.39655172 1.0 
      0.50000000      -0.41379310       0.41379310 1.0 
      0.50000000      -0.43103448       0.43103448 1.0 
      0.50000000      -0.44827586       0.44827586 1.0 
      0.50000000      -0.46551724       0.46551724 1.0 
      0.50000000      -0.48275862       0.48275862 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 

