&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 200
    pseudo_dir    = "~/pseudopotentials"
    verbosity     = "low"
/

&SYSTEM
    a                         =  10.65963842e+00
    b                         =  33.55465098e+00
    c                         =  11.714943242e+00
    constrained_magnetization = "none"
    degauss                   =  2.00000e-02
    ecutrho                   =  320.D0
    ecutwfc                   =  40 
    ibrav                     = 8
    nat                       = 39
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
    vdw_corr                  = "DFT-D3"
    
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diago_david_ndim = 4
    diagonalization  = "david"
    electron_maxstep = 500
    mixing_beta      =  4.00000e-01
    mixing_mode      = "plain"
    mixing_ndim      = 8
/

&IONS
    ion_dynamics = "bfgs"
/

K_POINTS  gamma


ATOMIC_SPECIES
O      15.99940  O.pbe-rutgers.UPF	
C      12.011  C.pbe-rutgers.UPF	
H      1.0079  H.pbe-rutgers.UPF

ATOMIC_POSITIONS {angstrom}     
  O   3.94617643120731     15.13387187970020     11.95112923836444
  C   3.42487074338554     15.49274098771226     13.12715458417613
  O   3.74701752668408     15.01317529728550     14.17865809114575
  C   2.51609016629920     20.21499100193190     14.31330971358942
  C   2.08806144649456     18.96645374354550     13.57155881576273
  C   0.91457676999199     18.93454666870184     12.82452389932053
  C   0.51423890358543     17.76726853747430     12.20386549632689
  C   1.28475401718338     16.61102115482750     12.29460499795251
  C   2.48631720587579     16.65022714133402     13.00277524823740
  C   2.86582089047882     17.81986883970004     13.64358288351942
  H   0.29989171021858     19.82197465435851     12.74194087581408
  H   -0.41580953425714     17.73664906168556     11.65356132546671
  H   3.79367115728979     17.82974947297674     14.20334492308854
  H   4.52506482162028     14.37942666755638     12.11785523245530
  C   0.79321309413227     15.32954024133788     11.73691111790338
  O   1.23958138847650     14.24720588395548     12.01043208145864
  O   -0.24872733710275     15.48939580400644     10.90412449399012
  H   -0.50837334077954     14.60415627860208     10.62268635500437
  C   2.63215305028560     21.38576858172786     13.40142640686074
  C   3.66414433485693     21.65125092160181     12.39852268012917
  C   1.68235124375029     22.33493496861556     13.29539318487183
  C   2.10292755565425     23.26611503111093     12.21760958615296
  O   3.30519142357722     22.81750279267497     11.72512751285154
  O   1.55558160727864     24.23432330045792     11.79917795798023
  O   4.65825304613986     21.05348023456752     12.13459727112476
  C   0.47350887103735     22.34132140505791     14.04390842814657
  C   0.35345315160240     21.43459958264805     15.04967559541141
  C   1.56211889459285     20.61792032143263     15.46462927240474
  C   1.25240032298979     19.46907895131869     16.36330614491001
  C   -0.85688012084353     21.27235071562563     15.79584766718112
  C   -0.99545745319095     20.28419161604113     16.70486748069991
  C   0.06629089054553     19.34038474454720     16.96361972131995
  H   -0.32178274843590     23.03183738611005     13.79500484782479
  H   -1.68425981321345     21.93588917017921     15.57248563636993
  H   -1.93620698759937     20.16492330090032     17.22854090917357
  H   -0.11997179359209     18.51413059785149     17.63809410282920
  H   2.04321000901614     18.74926156979090     16.54131286149197
  H   2.14935898932224     21.33109319961077     16.07358396163147
  H   3.48748946544191     20.00327829143461     14.76548939705574