&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   2.66573772242989     15.26346024420669     13.86240982610680
  C   2.25655677318926     14.80095186496856     12.66982640649812
  O   2.92559357508278     14.08878250822781     11.97641565161499
  C   -2.84386587861792     20.10439514182288     15.70854039158361
  C   -3.12131281065882     18.81768273235479     15.11745770461890
  C   -2.31534178436136     18.30871480892053     14.18016676484825
  C   -1.06574180216077     19.00380370534152     13.75309603152843
  C   -0.98840883337411     20.45541102888702     14.18692586887624
  C   -1.83526780209642     20.88074391213093     15.25935443507083
  C   -0.06865079334298     21.28057906704078     13.62284693438415
  C   0.66322859953118     20.78841689002189     12.50999376409688
  C   1.78573942799456     21.44056133273802     11.78936959635108
  O   2.11132156384474     20.64278460739005     10.72045214303816
  C   0.38032882254964     19.63811356103496     11.86897312736248
  C   1.25624366320160     19.54158417249544     10.69794648019260
  O   2.34968947204222     22.45832616885400     12.03126884833421
  O   1.30977050981469     18.72992948040017      9.83038338781822
  C   -0.75058837168511     18.75175971411881     12.26009103815617
  C   -0.48646107400495     17.28891461083274     12.00569780410049
  C   0.66719749926398     16.68890728383121     12.49912255924234
  C   0.92438510452757     15.34556992840436     12.28470844064322
  C   -0.00229878990075     14.56608644856759     11.58751236428746
  C   -1.14584726212699     15.16514979051424     11.08184907521937
  C   -1.38351933377895     16.51544391457277     11.28637001329351
  H   -3.49000881780490     20.46625781163870     16.49907419868112
  H   -3.99917211294924     18.27179433033892     15.44016899686122
  H   -2.51588495834346     17.33801930300500     13.74278542023387
  H   -0.24371993907746     18.51834650219761     14.31442080679981
  H   -1.67994128778173     21.87336532263328     15.66592096111297
  H   0.10205435073461     22.28417832279579     13.99010148188152
  H   -1.62846899111814     19.04043727696687     11.66211221718163
  H   1.40195066627318     17.28070576259039     13.03137630560503
  H   -1.85963064227251     14.56315828794068     10.53565863336186
  H   -2.27913608418474     16.97039898103250     10.87941511708394
  H   3.55108104047808     14.90594102178012     14.00427767192745
  C   0.15120016185355     13.08939173836472     11.49879764695400
  O   -0.28981649319534     12.60124703157198     10.32949135931132
  O   0.55967804588173     12.39511545016512     12.38778449972057
  H   -0.19184313585662     11.64239993929984     10.37933602601666
