&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   3.67349679438464     15.12586897175661     13.88072052538452
  C   2.54878218951062     15.02955225681392     13.16430752639694
  O   1.83937138088688     14.06276213196474     13.16105530053350
  C   0.74196102135067     24.70340726713215     10.95745504153807
  C   1.66637546515683     24.12188551737064     10.09711537875185
  C   2.58938183501917     23.19434832469890     10.56440564257682
  C   2.58284926770552     22.80905623595241     11.89051871056590
  C   1.65089308157207     23.36260325693604     12.77396670796807
  C   0.76322136955395     24.32621831302958     12.29561371392899
  C   1.61427219040065     23.02794023959816     14.18976666386382
  C   1.80347415552941     21.85373520021006     14.81928505898206
  C   1.83431166567686     21.86249449972849     16.29941399347721
  O   2.13007931955968     20.58846973408323     16.72821633125892
  C   1.97877539908607     20.46435393804290     14.41411774944189
  C   2.25836535373626     19.72109002601646     15.66777532274008
  O   1.66680442402042     22.75670137646039     17.06548167592024
  O   2.54329752214259     18.58056219293714     15.86458958354352
  C   1.75609292830009     19.97791148000696     13.17191942430692
  C   1.79631716711431     18.67039847767741     12.55188815640178
  C   1.36111326243339     18.61945278156412     11.22020733212312
  C   1.36406752993535     17.43705680637468     10.50852132661632
  C   1.80902265258815     16.26477538579559     11.10472635422484
  C   2.23201987685761     16.29356062162893     12.43615738965569
  C   2.23857872664797     17.48071131089077     13.14557906380772
  C   -0.24302620571423     25.72139837635118     10.47048109030781
  H   1.67480380610945     24.40974359744261      9.05209843560295
  H   3.32276612532863     22.77543379471159      9.88625123772032
  H   3.31685690258803     22.10166342624798     12.25480666723703
  H   0.06262238553346     24.78185472004342     12.98797590085604
  H   1.39710807036058     23.85455484295485     14.86258271284965
  H   1.46190280314701     20.74293789240652     12.46176333361604
  H   1.02079644916209     19.53014612114426     10.74106681538895
  H   1.03969546709178     17.41803708766804      9.47694576532535
  H   2.57094012180205     17.48658607704095     14.17230240847759
  H   3.77093686517373     14.29419463326884     14.36126419648265
  C   1.95903950661577     15.03168656654470     10.28760330981415
  O   2.86993965312520     14.25813144432584     10.39235605224999
  O   0.99245828145584     14.90980449878962      9.36513438754363
  H   1.19265460203906     14.11078842120213      8.86206509263989
  H   -0.12907891432721     25.90510630739840      9.40253781953929
  H   -0.11393624004155     26.67256615649759     10.99174647381081
  H   -1.26935425861888     25.39343968929075     10.64911432652876
