&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   2.18799918117561     14.41748534139672     14.20091363847952
  C   1.15400339622670     15.01697322914624     13.59392538099435
  O   0.01092979196067     14.70012412108074     13.75159224399667
  C   1.66098879013926     20.34892333755973     14.61143722585239
  C   2.17216884044214     19.77503509080401     15.84948503889483
  C   1.51570762140864     19.94175297065187     13.33845885552347
  C   1.74539111138399     18.63055041344806     12.74625927595113
  C   2.32637402052440     18.54176021093634     11.48035033782844
  C   2.56025008427445     17.31097926676517     10.89920503288353
  C   2.20556748324279     16.13715303755831     11.55725184319310
  C   1.59045687687598     16.21634324796184     12.80966925261878
  C   1.35333313220451     17.45157112783848     13.38301410200871
  H   1.18283595524880     20.72013709504689     12.65609761139292
  H   2.60527695070384     19.44850292303724     10.95751562775493
  H   3.01411648143256     17.24843265783340      9.91997664454893
  H   0.84649396994117     17.50171140590691     14.33841586152645
  H   1.82868615243103     13.65704144771160     14.67580831419424
  C   2.40762576723267     14.81310433416571     10.92835440436972
  O   1.97854585433642     13.77933520067080     11.36886657954330
  O   3.11764771563958     14.87434419971013      9.79114884558145
  H   3.17082858948718     13.97232515556405      9.45352932584164
  C   1.22198861646693     21.72808684306562     14.94425583045581
  C   1.89704211360551     20.78180098484549     16.89714828991063
  C   2.85746629740725     18.60948456132237     15.94706631400249
  C   3.46922900691437     17.84494622861729     17.00729266019476
  C   4.01387914352691     16.61158023286562     16.60621050876554
  C   3.54940156755339     18.20178289864447     18.35922305816208
  C   4.16245153027698     17.34410512090637     19.25392688636429
  C   4.61810715845464     15.74367224477523     17.49792375587469
  C   4.68962722234793     16.13151513750064     18.83485947964415
  O   1.35607385070406     21.90306078949111     16.29660169957739
  O   0.79852455556297     22.58479392272268     14.23588143990384
  O   2.07013341116801     20.77142781176234     18.07606645437431
  H   3.94479868322718     16.32490639371245     15.56203018848443
  H   2.97780791637018     18.11074594834850     14.99220535113227
  H   3.12956927258531     19.13764010100289     18.69295922977854
  H   4.22670674772244     17.62397294540791     20.29824171113189
  H   5.16136850988977     15.47297970791300     19.55624294431011
  C   5.17546579036437     14.42984670504955     17.04290694866531
  H   5.02860319595616     14.28920299686141     15.97214913567725
  H   4.69378691135860     13.59850713936111     17.56278864140170
  H   6.24570073222459     14.36263547102928     17.25062402920956
