&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   1.77592363088794     15.27452548869452     13.43957458901832
  C   1.51680102792415     15.64177783109187     12.17769186130281
  O   1.00325822686842     14.91871561975207     11.36840421907184
  C   1.66690376885232     20.34210104727317     13.53081038585107
  C   1.73045529964955     19.40041941108860     12.55877148939227
  C   1.77288507074375     19.81390932671792     11.10242875804198
  C   2.25245852274624     18.73256895354713     10.19709592028521
  C   2.27428609481472     17.44739246082153     10.56712214125479
  C   1.84676012917000     17.06276654748898     11.90520346056397
  C   1.63011596788117     18.00251562723689     12.85028511306489
  H   0.71374223054346     19.98874718294972     10.83575340387007
  H   2.58619158748402     19.01860091446498      9.20720475381694
  H   1.37430283992590     17.70100966279723     13.85863147104208
  H   1.47607066996599     14.36137601207244     13.52804402592010
  C   2.93480278728894     16.43021134246425      9.71104458075584
  O   3.58093044538550     15.51573418628976     10.14529753084894
  O   2.79607524624922     16.67641814519154      8.40125498938199
  H   3.30817062165589     16.00078100957666      7.94029189302139
  H   1.51400626230794     20.08302052733891     14.57060581598848
  C   1.83109484574739     21.70388266751227     13.14626870709422
  C   2.21204340070394     22.09692165637664     11.91751912573685
  C   2.42390430098239     23.55285434615402     11.95513714733714
  C   1.72580149872052     22.91203066559307     14.00014540417913
  C   2.50527646710721     21.14523662567798     10.81164474173435
  C   2.14463493532489     21.66121966216243      9.43890536164803
  C   3.08942310623431     21.68018467551088      8.42179088385734
  C   2.73642737030127     22.12233605645089      7.15729719744906
  C   0.85273575291530     22.09476522315967      9.17181708648254
  C   0.48200716068320     22.54517193161961      7.90951502958448
  C   1.44290291912598     22.54970038049356      6.90366964533693
  O   2.07479463960722     23.99400558545655     13.23010211842474
  O   1.40914324784558     23.00636861500263     15.14175474660742
  O   2.82725454266482     24.30258435564664     11.12698217742712
  H   3.58996264555535     20.95900003492376     10.82208126691135
  H   4.10449573969676     21.35735865776165      8.62319600716027
  H   1.17434818468005     22.89747601101117      5.91280823413747
  C   -0.91641651700567     23.01647715724956      7.65248443277197
  H   0.11256661609771     22.09597360469118      9.96699609245712
  H   3.47520092309264     22.13777432417252      6.36547543652355
  H   -1.04382103090149     23.33523466364700      6.61832582973273
  H   -1.17086155041615     23.85977237893501      8.29848791132878
  H   -1.64235962910837     22.22513942393266      7.85303901358418
