&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                       = 42
    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   3.44373523367303     15.75329158558156     13.46250754561946
  C   3.22191192674480     15.87114532678801     12.14491415095459
  O   3.80142915635827     15.21363578447326     11.32383097686084
  C   1.14758203854147     20.21539463122562     13.26930848805955
  C   1.27002199591295     19.09447737044139     12.34250432051518
  C   0.58407290537951     19.05518165540944     11.12752748639490
  C   0.72238546664852     17.97780809841155     10.27458355897321
  C   1.54508144634452     16.90914494070814     10.60764754494822
  C   2.22894402693991     16.92861275822932     11.82480873333601
  C   2.06660885063682     18.00467142340356     12.68771363234619
  H   -0.06849501030880     19.87505878934079     10.85516709051142
  H   0.18805839504745     17.95375452789134      9.33352262987004
  H   2.60249782493353     18.00905482532582     13.62789742194244
  H   4.12896446314572     15.08214657232034     13.56775201178463
  C   1.62247399098239     15.79088696544137      9.62150694185139
  O   1.88283663961081     15.95358001346263      8.46142685765860
  O   1.27254809759677     14.61389045649012     10.14799034447099
  H   1.37840956246955     13.95188460575814      9.45323603455872
  H   1.04520814563217     19.96008844073567     14.32124464603583
  C   1.14502670006317     21.53391444753170     13.01116038472050
  C   1.36319783209059     22.36656595452645     11.83460472675640
  C   1.04954896727728     23.74707556071298     12.26231460883522
  C   0.85811414348730     22.46434642451966     14.13114393079212
  C   1.88818912844740     21.93143999345844     10.66326635344673
  C   2.22573605768599     22.52290189953784      9.39068981859299
  C   2.77806161939890     21.63766768963784      8.45145550872136
  C   3.13912363947227     22.04037613782924      7.17483038638131
  C   2.03171883009278     23.86070856906072      9.01620039312726
  C   2.39173973460617     24.26956530694485      7.74822193007231
  C   2.93834583486632     23.37459562583916      6.83631003358269
  O   0.78325143986520     23.73449877704295     13.61896606821287
  O   0.68766801808156     22.23985207200602     15.28680271489368
  O   1.01022928366548     24.77753986930759     11.66500158818528
  H   2.11649888366144     20.87139134967212     10.67342456969827
  H   2.92276510896652     20.59991084763078      8.73654729261696
  C   3.71979263222816     21.06172193741274      6.20012112113353
  H   3.21111907126643     23.71739851598496      5.84436935409970
  H   2.24199240920289     25.30281482942395      7.46005792303245
  H   1.60350422615383     24.55735417092639      9.71974695322750
  H   3.94582211611986     21.53918489265176      5.24702301228661
  H   3.02759664575124     20.23864474604933      6.01004268218896
  H   4.64286252125976     20.62286161085397      6.58476822870292
