! Pwscf input file created with pymatgen.py 
! Compound: S(ClO)2
&control
         calculation     = 'bands'
         prefix          = 'SxClOx2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           17.5440353570694150
         celldm(2)       =            0.8805664747590436
         celldm(3)       =            0.6286042119726650
         celldm(4)       =            0.1540487879141357
         celldm(5)       =            0.4929540138582111
         celldm(6)       =            0.7837307578269342
         nat             =       10
         ntyp            =        3
         ecutwfc         =       47.00000000
         ecutrho         =      324.00000000
         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 
 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 
ATOMIC_POSITIONS crystal
K_POINTS crystal
325
      0.00000000       0.00000000       0.00000000 1.0 
      0.01612903       0.00000000       0.01612903 1.0 
      0.03225806       0.00000000       0.03225806 1.0 
      0.04838710       0.00000000       0.04838710 1.0 
      0.06451613       0.00000000       0.06451613 1.0 
      0.08064516       0.00000000       0.08064516 1.0 
      0.09677419       0.00000000       0.09677419 1.0 
      0.11290323       0.00000000       0.11290323 1.0 
      0.12903226       0.00000000       0.12903226 1.0 
      0.14516129       0.00000000       0.14516129 1.0 
      0.16129032       0.00000000       0.16129032 1.0 
      0.17741935       0.00000000       0.17741935 1.0 
      0.19354839       0.00000000       0.19354839 1.0 
      0.20967742       0.00000000       0.20967742 1.0 
      0.22580645       0.00000000       0.22580645 1.0 
      0.24193548       0.00000000       0.24193548 1.0 
      0.25806452       0.00000000       0.25806452 1.0 
      0.27419355       0.00000000       0.27419355 1.0 
      0.29032258       0.00000000       0.29032258 1.0 
      0.30645161       0.00000000       0.30645161 1.0 
      0.32258065       0.00000000       0.32258065 1.0 
      0.33870968       0.00000000       0.33870968 1.0 
      0.35483871       0.00000000       0.35483871 1.0 
      0.37096774       0.00000000       0.37096774 1.0 
      0.38709677       0.00000000       0.38709677 1.0 
      0.40322581       0.00000000       0.40322581 1.0 
      0.41935484       0.00000000       0.41935484 1.0 
      0.43548387       0.00000000       0.43548387 1.0 
      0.45161290       0.00000000       0.45161290 1.0 
      0.46774194       0.00000000       0.46774194 1.0 
      0.48387097       0.00000000       0.48387097 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.52380952       0.02380952       0.50000000 1.0 
      0.54761905       0.04761905       0.50000000 1.0 
      0.57142857       0.07142857       0.50000000 1.0 
      0.59523810       0.09523810       0.50000000 1.0 
      0.61904762       0.11904762       0.50000000 1.0 
      0.64285714       0.14285714       0.50000000 1.0 
      0.66666667       0.16666667       0.50000000 1.0 
      0.69047619       0.19047619       0.50000000 1.0 
      0.71428571       0.21428571       0.50000000 1.0 
      0.73809524       0.23809524       0.50000000 1.0 
      0.76190476       0.26190476       0.50000000 1.0 
      0.78571429       0.28571429       0.50000000 1.0 
      0.80952381       0.30952381       0.50000000 1.0 
      0.83333333       0.33333333       0.50000000 1.0 
      0.85714286       0.35714286       0.50000000 1.0 
      0.88095238       0.38095238       0.50000000 1.0 
      0.90476190       0.40476190       0.50000000 1.0 
      0.92857143       0.42857143       0.50000000 1.0 
      0.95238095       0.45238095       0.50000000 1.0 
      0.97619048       0.47619048       0.50000000 1.0 
      1.00000000       0.50000000       0.50000000 1.0 
      1.00000000       0.50000000       0.50000000 1.0 
      0.98387097       0.50000000       0.48387097 1.0 
      0.96774194       0.50000000       0.46774194 1.0 
      0.95161290       0.50000000       0.45161290 1.0 
      0.93548387       0.50000000       0.43548387 1.0 
      0.91935484       0.50000000       0.41935484 1.0 
      0.90322581       0.50000000       0.40322581 1.0 
      0.88709677       0.50000000       0.38709677 1.0 
      0.87096774       0.50000000       0.37096774 1.0 
      0.85483871       0.50000000       0.35483871 1.0 
      0.83870968       0.50000000       0.33870968 1.0 
      0.82258065       0.50000000       0.32258065 1.0 
      0.80645161       0.50000000       0.30645161 1.0 
      0.79032258       0.50000000       0.29032258 1.0 
      0.77419355       0.50000000       0.27419355 1.0 
      0.75806452       0.50000000       0.25806452 1.0 
      0.74193548       0.50000000       0.24193548 1.0 
      0.72580645       0.50000000       0.22580645 1.0 
      0.70967742       0.50000000       0.20967742 1.0 
      0.69354839       0.50000000       0.19354839 1.0 
      0.67741935       0.50000000       0.17741935 1.0 
      0.66129032       0.50000000       0.16129032 1.0 
      0.64516129       0.50000000       0.14516129 1.0 
      0.62903226       0.50000000       0.12903226 1.0 
      0.61290323       0.50000000       0.11290323 1.0 
      0.59677419       0.50000000       0.09677419 1.0 
      0.58064516       0.50000000       0.08064516 1.0 
      0.56451613       0.50000000       0.06451613 1.0 
      0.54838710       0.50000000       0.04838710 1.0 
      0.53225806       0.50000000       0.03225806 1.0 
      0.51612903       0.50000000       0.01612903 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.47619048       0.47619048       0.00000000 1.0 
      0.45238095       0.45238095       0.00000000 1.0 
      0.42857143       0.42857143       0.00000000 1.0 
      0.40476190       0.40476190       0.00000000 1.0 
      0.38095238       0.38095238       0.00000000 1.0 
      0.35714286       0.35714286       0.00000000 1.0 
      0.33333333       0.33333333       0.00000000 1.0 
      0.30952381       0.30952381       0.00000000 1.0 
      0.28571429       0.28571429       0.00000000 1.0 
      0.26190476       0.26190476       0.00000000 1.0 
      0.23809524       0.23809524       0.00000000 1.0 
      0.21428571       0.21428571       0.00000000 1.0 
      0.19047619       0.19047619       0.00000000 1.0 
      0.16666667       0.16666667       0.00000000 1.0 
      0.14285714       0.14285714       0.00000000 1.0 
      0.11904762       0.11904762       0.00000000 1.0 
      0.09523810       0.09523810       0.00000000 1.0 
      0.07142857       0.07142857       0.00000000 1.0 
      0.04761905       0.04761905       0.00000000 1.0 
      0.02380952       0.02380952       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
     -0.00000000       0.00852888       0.00852888 1.0 
     -0.00000000       0.01705775       0.01705775 1.0 
     -0.00000000       0.02558663       0.02558663 1.0 
     -0.00000000       0.03411550       0.03411550 1.0 
     -0.00000000       0.04264438       0.04264438 1.0 
     -0.00000000       0.05117325       0.05117325 1.0 
     -0.00000000       0.05970213       0.05970213 1.0 
     -0.00000000       0.06823100       0.06823100 1.0 
     -0.00000000       0.07675988       0.07675988 1.0 
     -0.00000000       0.08528875       0.08528875 1.0 
     -0.00000000       0.09381763       0.09381763 1.0 
     -0.00000000       0.10234651       0.10234651 1.0 
     -0.00000000       0.11087538       0.11087538 1.0 
     -0.00000000       0.11940426       0.11940426 1.0 
     -0.00000000       0.12793313       0.12793313 1.0 
     -0.00000000       0.13646201       0.13646201 1.0 
     -0.00000000       0.14499088       0.14499088 1.0 
     -0.00000000       0.15351976       0.15351976 1.0 
     -0.00000000       0.16204863       0.16204863 1.0 
     -0.00000000       0.17057751       0.17057751 1.0 
     -0.00000000       0.17910638       0.17910638 1.0 
     -0.00000000       0.18763526       0.18763526 1.0 
     -0.00000000       0.19616414       0.19616414 1.0 
     -0.00000000       0.20469301       0.20469301 1.0 
     -0.00000000       0.21322189       0.21322189 1.0 
     -0.00000000       0.22175076       0.22175076 1.0 
     -0.00000000       0.23027964       0.23027964 1.0 
     -0.00000000       0.23880851       0.23880851 1.0 
     -0.00000000       0.24733739       0.24733739 1.0 
     -0.00000000       0.25586626       0.25586626 1.0 
     -0.00000000       0.26439514       0.26439514 1.0 
     -0.00000000       0.27292402       0.27292402 1.0 
     -0.00000000       0.28145289       0.28145289 1.0 
     -0.00000000       0.28998177       0.28998177 1.0 
     -0.00000000       0.29851064       0.29851064 1.0 
     -0.00000000       0.30703952       0.30703952 1.0 
     -0.00000000       0.31556839       0.31556839 1.0 
     -0.00000000       0.32409727       0.32409727 1.0 
     -0.00000000       0.33262614       0.33262614 1.0 
     -0.00000000       0.34115502       0.34115502 1.0 
     -0.00000000       0.34968389       0.34968389 1.0 
     -0.00000000       0.34968389       0.34968389 1.0 
      0.01428571       0.34575278       0.36003849 1.0 
      0.02857143       0.34182166       0.37039309 1.0 
      0.04285714       0.33789054       0.38074769 1.0 
      0.05714286       0.33395943       0.39110228 1.0 
      0.07142857       0.33002831       0.40145688 1.0 
      0.08571429       0.32609719       0.41181148 1.0 
      0.10000000       0.32216607       0.42216607 1.0 
      0.11428571       0.31823496       0.43252067 1.0 
      0.12857143       0.31430384       0.44287527 1.0 
      0.14285714       0.31037272       0.45322987 1.0 
      0.15714286       0.30644161       0.46358446 1.0 
      0.17142857       0.30251049       0.47393906 1.0 
      0.18571429       0.29857937       0.48429366 1.0 
      0.20000000       0.29464825       0.49464825 1.0 
      0.21428571       0.29071714       0.50500285 1.0 
      0.22857143       0.28678602       0.51535745 1.0 
      0.24285714       0.28285490       0.52571205 1.0 
      0.25714286       0.27892379       0.53606664 1.0 
      0.27142857       0.27499267       0.54642124 1.0 
      0.28571429       0.27106155       0.55677584 1.0 
      0.30000000       0.26713043       0.56713043 1.0 
      0.31428571       0.26319932       0.57748503 1.0 
      0.32857143       0.25926820       0.58783963 1.0 
      0.34285714       0.25533708       0.59819423 1.0 
      0.35714286       0.25140597       0.60854882 1.0 
      0.37142857       0.24747485       0.61890342 1.0 
      0.38571429       0.24354373       0.62925802 1.0 
      0.40000000       0.23961261       0.63961261 1.0 
      0.41428571       0.23568150       0.64996721 1.0 
      0.42857143       0.23175038       0.66032181 1.0 
      0.44285714       0.22781926       0.67067641 1.0 
      0.45714286       0.22388815       0.68103100 1.0 
      0.47142857       0.21995703       0.69138560 1.0 
      0.48571429       0.21602591       0.70174020 1.0 
      0.50000000       0.21209479       0.71209479 1.0 
      0.50000000       0.21209479       0.71209479 1.0 
      0.50000000       0.20361100       0.70361100 1.0 
      0.50000000       0.19512721       0.69512721 1.0 
      0.50000000       0.18664342       0.68664342 1.0 
      0.50000000       0.17815963       0.67815963 1.0 
      0.50000000       0.16967584       0.66967584 1.0 
      0.50000000       0.16119204       0.66119204 1.0 
      0.50000000       0.15270825       0.65270825 1.0 
      0.50000000       0.14422446       0.64422446 1.0 
      0.50000000       0.13574067       0.63574067 1.0 
      0.50000000       0.12725688       0.62725688 1.0 
      0.50000000       0.11877308       0.61877308 1.0 
      0.50000000       0.11028929       0.61028929 1.0 
      0.50000000       0.10180550       0.60180550 1.0 
      0.50000000       0.09332171       0.59332171 1.0 
      0.50000000       0.08483792       0.58483792 1.0 
      0.50000000       0.07635413       0.57635413 1.0 
      0.50000000       0.06787033       0.56787033 1.0 
      0.50000000       0.05938654       0.55938654 1.0 
      0.50000000       0.05090275       0.55090275 1.0 
      0.50000000       0.04241896       0.54241896 1.0 
      0.50000000       0.03393517       0.53393517 1.0 
      0.50000000       0.02545138       0.52545138 1.0 
      0.50000000       0.01696758       0.51696758 1.0 
      0.50000000       0.00848379       0.50848379 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      1.00000000       0.50000000       0.50000000 1.0 
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      1.00000000       0.51670179       0.51670179 1.0 
      1.00000000       0.52505268       0.52505268 1.0 
      1.00000000       0.53340358       0.53340358 1.0 
      1.00000000       0.54175447       0.54175447 1.0 
      1.00000000       0.55010537       0.55010537 1.0 
      1.00000000       0.55845626       0.55845626 1.0 
      1.00000000       0.56680716       0.56680716 1.0 
      1.00000000       0.57515805       0.57515805 1.0 
      1.00000000       0.58350895       0.58350895 1.0 
      1.00000000       0.59185984       0.59185984 1.0 
      1.00000000       0.60021074       0.60021074 1.0 
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      1.00000000       0.63361432       0.63361432 1.0 
      1.00000000       0.64196521       0.64196521 1.0 
      1.00000000       0.65031611       0.65031611 1.0 
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      0.02272727       0.36960304       0.34687577 1.0 
      0.04545455       0.38952220       0.34406765 1.0 
      0.06818182       0.40944135       0.34125953 1.0 
      0.09090909       0.42936050       0.33845141 1.0 
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      0.13636364       0.46919880       0.33283516 1.0 
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      0.18181818       0.50903710       0.32721892 1.0 
      0.20454545       0.52895625       0.32441079 1.0 
      0.22727273       0.54887540       0.32160267 1.0 
      0.25000000       0.56879455       0.31879455 1.0 
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      0.31818182       0.62855200       0.31037018 1.0 
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      0.20000000       0.20000000       0.20000000 1.0 
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      0.02857143       0.02857143       0.02857143 1.0 
      0.01428571       0.01428571       0.01428571 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

