&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   3.59490738187110     14.79564288378775     14.39887285881940
  C   4.02612800323168     15.92743589312436     13.84922343593155
  O   5.12791951100593     16.38251401527436     13.98560600604839
  C   1.49671785198154     20.27910941823884     14.80037057299574
  C   2.39572631485034     19.58705412604670     15.51691578032596
  C   1.00626688357627     19.86394005833061     13.53151752892468
  C   1.40236039343821     18.66275281693386     13.05123811576774
  C   1.03498515601634     18.23376192489915     11.73533516224339
  C   1.60015559390909     17.15674729882969     11.16323713459997
  C   2.62985154349638     16.40131093787484     11.84465739868092
  C   2.93547172189583     16.65862728903134     13.13054060299213
  C   2.15267211698504     17.67423921940942     13.92509568223251
  H   0.36592108724248     20.51877282957623     12.95461583798792
  H   0.33337201547405     18.84474290368111     11.17977801077457
  H   1.34036310385429     16.86858773597750     10.15487003333060
  H   1.34075509678403     17.07137616955653     14.37183544371813
  H   4.33236483125658     14.41521809974666     14.89389980908387
  C   3.37623171767924     15.34536120816225     11.11651583914768
  O   4.29028384776309     14.71001665698530     11.56954373258266
  O   2.92162488695798     15.16347482034775      9.86641523280310
  H   3.46416525961374     14.46691637690489      9.47726823512027
  C   1.22277676673178     21.54901622128996     15.51355040459332
  C   2.78410018660025     20.41119846614459     16.67170092540021
  C   2.95377163934459     18.26539739075147     15.12504697174901
  C   2.95596267459635     17.32531303000904     16.31862103383180
  C   1.75632497284568     16.87387830333639     16.85760917466854
  C   4.14919751820158     16.94108558475540     16.91541217080572
  C   4.14443610297835     16.09628768032479     18.01413536536401
  C   1.74845626633783     16.02935178503078     17.95605447288795
  C   2.94488421231010     15.63338040320408     18.53430130502030
  O   2.01300922857589     21.57265611233127     16.63541510286317
  O   0.47565222113225     22.42908116141098     15.22946998866978
  O   3.59645890997812     20.23148239144322     17.51979666509279
  H   0.81170653189123     17.19146632586140     16.42885024133234
  H   3.99670479655165     18.41634160872716     14.82218694379624
  H   5.08682960164161     17.29873983327262     16.50956391965640
  H   5.08292248935564     15.80382734899320     18.46899449895704
  H   2.94163465729808     14.97464711345580     19.39390851365695
  H   0.80573690474565     15.68718655693787     18.36469984754241