! Pwscf input file created with pymatgen.py 
! Compound: P3Au2
&control
         calculation     = 'bands'
         prefix          = 'P3Au2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           14.7246974326665079
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            0.5998479298454761
         celldm(4)       =            0.1186913030610849
         celldm(5)       =            0.1186913030610849
         celldm(6)       =           -0.7169164029785291
         nat             =       10
         ntyp            =        2
         ecutwfc         =       42.00000000
         ecutrho         =      424.00000000
         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
Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
 P  30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
303
      0.00000000       0.00000000       0.00000000 1.0 
      0.00882484       0.00882484       0.00062830 1.0 
      0.01764968       0.01764968       0.00125660 1.0 
      0.02647452       0.02647452       0.00188490 1.0 
      0.03529937       0.03529937       0.00251320 1.0 
      0.04412421       0.04412421       0.00314150 1.0 
      0.05294905       0.05294905       0.00376980 1.0 
      0.06177389       0.06177389       0.00439810 1.0 
      0.07059873       0.07059873       0.00502640 1.0 
      0.07942357       0.07942357       0.00565470 1.0 
      0.08824842       0.08824842       0.00628300 1.0 
      0.09707326       0.09707326       0.00691130 1.0 
      0.10589810       0.10589810       0.00753960 1.0 
      0.11472294       0.11472294       0.00816790 1.0 
      0.12354778       0.12354778       0.00879620 1.0 
      0.13237262       0.13237262       0.00942450 1.0 
      0.14119746       0.14119746       0.01005280 1.0 
      0.15002231       0.15002231       0.01068110 1.0 
      0.15884715       0.15884715       0.01130940 1.0 
      0.16767199       0.16767199       0.01193770 1.0 
      0.17649683       0.17649683       0.01256600 1.0 
      0.18532167       0.18532167       0.01319430 1.0 
      0.19414651       0.19414651       0.01382260 1.0 
      0.20297135       0.20297135       0.01445090 1.0 
      0.21179620       0.21179620       0.01507920 1.0 
      0.22062104       0.22062104       0.01570750 1.0 
      0.22944588       0.22944588       0.01633580 1.0 
      0.23827072       0.23827072       0.01696410 1.0 
      0.24709556       0.24709556       0.01759240 1.0 
      0.25592040       0.25592040       0.01822070 1.0 
      0.26474525       0.26474525       0.01884900 1.0 
      0.27357009       0.27357009       0.01947730 1.0 
      0.28239493       0.28239493       0.02010560 1.0 
      0.29121977       0.29121977       0.02073390 1.0 
      0.29121977       0.29121977       0.02073390 1.0 
      0.29415681       0.29415681       0.03557725 1.0 
      0.29709385       0.29709385       0.05042060 1.0 
      0.30003089       0.30003089       0.06526395 1.0 
      0.30296793       0.30296793       0.08010730 1.0 
      0.30590496       0.30590496       0.09495065 1.0 
      0.30884200       0.30884200       0.10979400 1.0 
      0.31177904       0.31177904       0.12463735 1.0 
      0.31471608       0.31471608       0.13948070 1.0 
      0.31765312       0.31765312       0.15432405 1.0 
      0.32059016       0.32059016       0.16916740 1.0 
      0.32352720       0.32352720       0.18401076 1.0 
      0.32646424       0.32646424       0.19885411 1.0 
      0.32940127       0.32940127       0.21369746 1.0 
      0.33233831       0.33233831       0.22854081 1.0 
      0.33527535       0.33527535       0.24338416 1.0 
      0.33821239       0.33821239       0.25822751 1.0 
      0.34114943       0.34114943       0.27307086 1.0 
      0.34408647       0.34408647       0.28791421 1.0 
      0.34702351       0.34702351       0.30275756 1.0 
      0.34996055       0.34996055       0.31760091 1.0 
      0.35289759       0.35289759       0.33244426 1.0 
      0.35583462       0.35583462       0.34728761 1.0 
      0.35877166       0.35877166       0.36213097 1.0 
      0.36170870       0.36170870       0.37697432 1.0 
      0.36464574       0.36464574       0.39181767 1.0 
      0.36758278       0.36758278       0.40666102 1.0 
      0.37051982       0.37051982       0.42150437 1.0 
      0.37345686       0.37345686       0.43634772 1.0 
      0.37345686       0.37345686       0.43634772 1.0 
      0.36713093       0.36713093       0.44283896 1.0 
      0.36080500       0.36080500       0.44933021 1.0 
      0.35447907       0.35447907       0.45582145 1.0 
      0.34815314       0.34815314       0.46231270 1.0 
      0.34182721       0.34182721       0.46880394 1.0 
      0.33550128       0.33550128       0.47529519 1.0 
      0.32917535       0.32917535       0.48178643 1.0 
      0.32284942       0.32284942       0.48827767 1.0 
      0.31652349       0.31652349       0.49476892 1.0 
      0.31019756       0.31019756       0.50126016 1.0 
      0.30387163       0.30387163       0.50775141 1.0 
      0.29754570       0.29754570       0.51424265 1.0 
      0.29121977       0.29121977       0.52073390 1.0 
      0.28489384       0.28489384       0.52722514 1.0 
      0.27856791       0.27856791       0.53371638 1.0 
      0.27224198       0.27224198       0.54020763 1.0 
      0.26591605       0.26591605       0.54669887 1.0 
      0.25959012       0.25959012       0.55319012 1.0 
      0.25326419       0.25326419       0.55968136 1.0 
      0.24693826       0.24693826       0.56617261 1.0 
      0.24061233       0.24061233       0.57266385 1.0 
      0.23428640       0.23428640       0.57915510 1.0 
      0.22796047       0.22796047       0.58564634 1.0 
      0.22163454       0.22163454       0.59213758 1.0 
      0.21530861       0.21530861       0.59862883 1.0 
      0.20898268       0.20898268       0.60512007 1.0 
      0.20898268       0.20898268       0.60512007 1.0 
      0.19989648       0.19989648       0.60054963 1.0 
      0.19081028       0.19081028       0.59597920 1.0 
      0.18172407       0.18172407       0.59140876 1.0 
      0.17263787       0.17263787       0.58683832 1.0 
      0.16355167       0.16355167       0.58226788 1.0 
      0.15446546       0.15446546       0.57769745 1.0 
      0.14537926       0.14537926       0.57312701 1.0 
      0.13629305       0.13629305       0.56855657 1.0 
      0.12720685       0.12720685       0.56398613 1.0 
      0.11812065       0.11812065       0.55941569 1.0 
      0.10903444       0.10903444       0.55484526 1.0 
      0.09994824       0.09994824       0.55027482 1.0 
      0.09086204       0.09086204       0.54570438 1.0 
      0.08177583       0.08177583       0.54113394 1.0 
      0.07268963       0.07268963       0.53656350 1.0 
      0.06360343       0.06360343       0.53199307 1.0 
      0.05451722       0.05451722       0.52742263 1.0 
      0.04543102       0.04543102       0.52285219 1.0 
      0.03634481       0.03634481       0.51828175 1.0 
      0.02725861       0.02725861       0.51371131 1.0 
      0.01817241       0.01817241       0.50914088 1.0 
      0.00908620       0.00908620       0.50457044 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.02272727      -0.02272727       0.50000000 1.0 
      0.04545455      -0.04545455       0.50000000 1.0 
      0.06818182      -0.06818182       0.50000000 1.0 
      0.09090909      -0.09090909       0.50000000 1.0 
      0.11363636      -0.11363636       0.50000000 1.0 
      0.13636364      -0.13636364       0.50000000 1.0 
      0.15909091      -0.15909091       0.50000000 1.0 
      0.18181818      -0.18181818       0.50000000 1.0 
      0.20454545      -0.20454545       0.50000000 1.0 
      0.22727273      -0.22727273       0.50000000 1.0 
      0.25000000      -0.25000000       0.50000000 1.0 
      0.27272727      -0.27272727       0.50000000 1.0 
      0.29545455      -0.29545455       0.50000000 1.0 
      0.31818182      -0.31818182       0.50000000 1.0 
      0.34090909      -0.34090909       0.50000000 1.0 
      0.36363636      -0.36363636       0.50000000 1.0 
      0.38636364      -0.38636364       0.50000000 1.0 
      0.40909091      -0.40909091       0.50000000 1.0 
      0.43181818      -0.43181818       0.50000000 1.0 
      0.45454545      -0.45454545       0.50000000 1.0 
      0.47727273      -0.47727273       0.50000000 1.0 
      0.50000000      -0.50000000       0.50000000 1.0 
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      0.50903880      -0.49096120       0.50454659 1.0 
      0.51807759      -0.48192241       0.50909318 1.0 
      0.52711639      -0.47288361       0.51363977 1.0 
      0.53615518      -0.46384482       0.51818637 1.0 
      0.54519398      -0.45480602       0.52273296 1.0 
      0.55423278      -0.44576722       0.52727955 1.0 
      0.56327157      -0.43672843       0.53182614 1.0 
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      0.59038796      -0.40961204       0.54546591 1.0 
      0.59942676      -0.40057324       0.55001251 1.0 
      0.60846555      -0.39153445       0.55455910 1.0 
      0.61750435      -0.38249565       0.55910569 1.0 
      0.62654314      -0.37345686       0.56365228 1.0 
      0.79101732      -0.20898268       0.39487993 1.0 
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      0.78514324      -0.21485676       0.36519323 1.0 
      0.78220620      -0.21779380       0.35034987 1.0 
      0.77926916      -0.22073084       0.33550652 1.0 
      0.77633212      -0.22366788       0.32066317 1.0 
      0.77339508      -0.22660492       0.30581982 1.0 
      0.77045805      -0.22954195       0.29097647 1.0 
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      0.76164693      -0.23835307       0.24644642 1.0 
      0.75870989      -0.24129011       0.23160307 1.0 
      0.75577285      -0.24422715       0.21675972 1.0 
      0.75283581      -0.24716419       0.20191637 1.0 
      0.74989877      -0.25010123       0.18707302 1.0 
      0.74696173      -0.25303827       0.17222966 1.0 
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      0.73815062      -0.26184938       0.12769961 1.0 
      0.73521358      -0.26478642       0.11285626 1.0 
      0.73227654      -0.26772346       0.09801291 1.0 
      0.72933950      -0.27066050       0.08316956 1.0 
      0.72640246      -0.27359754       0.06832621 1.0 
      0.72346542      -0.27653458       0.05348286 1.0 
      0.72052839      -0.27947161       0.03863951 1.0 
      0.71759135      -0.28240865       0.02379616 1.0 
      0.71465431      -0.28534569       0.00895281 1.0 
      0.71171727      -0.28828273      -0.00589055 1.0 
      0.70878023      -0.29121977      -0.02073390 1.0 
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      0.70042902      -0.29957098      -0.01990454 1.0 
      0.69207781      -0.30792219      -0.01907518 1.0 
      0.68372660      -0.31627340      -0.01824583 1.0 
      0.67537539      -0.32462461      -0.01741647 1.0 
      0.66702418      -0.33297582      -0.01658712 1.0 
      0.65867297      -0.34132703      -0.01575776 1.0 
      0.65032177      -0.34967823      -0.01492841 1.0 
      0.64197056      -0.35802944      -0.01409905 1.0 
      0.63361935      -0.36638065      -0.01326969 1.0 
      0.62526814      -0.37473186      -0.01244034 1.0 
      0.61691693      -0.38308307      -0.01161098 1.0 
      0.60856572      -0.39143428      -0.01078163 1.0 
      0.60021451      -0.39978549      -0.00995227 1.0 
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      0.57516088      -0.42483912      -0.00746420 1.0 
      0.56680967      -0.43319033      -0.00663485 1.0 
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      0.53340484      -0.46659516      -0.00331742 1.0 
      0.52505363      -0.47494637      -0.00248807 1.0 
      0.51670242      -0.48329758      -0.00165871 1.0 
      0.50835121      -0.49164879      -0.00082936 1.0 
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      0.01250000       0.00000000       0.01250000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

