&control
   calculation = "scf",
   restart_mode = "from_scratch",
   nstep = 200,
   outdir = './',
   pseudo_dir = './',
   prefix = '_b557b470efb95cf4_01',
   verbosity = 'high',
   wf_collect = .TRUE.,
   max_seconds = 3238,
   etot_conv_thr = 1.e-8,
   forc_conv_thr = 1.e-7,
   wfcdir = './',
   dipfield = .true.,
/
&system
   ibrav = 8,
   nat = 62,
   ntyp = 5,
   ecutwfc = 60,
   ecutrho = 480,
   occupations = 'smearing',
   smearing = 'mv',
   degauss = 0.01,
   celldm(1) = 58,
   celldm(2) = 0.5,
   celldm(3) = 0.5,
   vdw_corr = 'DFT-D',
   tot_charge = -1,
/
&electrons
   electron_maxstep = 100,
   mixing_mode = 'local-TF',
   mixing_beta = 0.4,
   conv_thr = 1.e-6,
/
&ions
/
&cell
   press_conv_thr = 1.e-2,
/
ATOMIC_SPECIES 
C  12.01  C.pbe-n-kjpaw_psl.1.0.0.UPF 
H  1.008  H.pbe-rrkjus_psl.1.0.0.UPF 
N  14.006  N.pbe-n-radius_5.UPF 
S  32.059  s_pbe_v1.4.uspp.F.UPF 
O  15.999  O.pbe-n-kjpaw_psl.0.1.UPF 
ATOMIC_POSITIONS {crystal}
C 0.273073818299999993 0.723835496199999984 0.215421659300000012 1 1 1
C 0.282438102799999979 0.694644181399999949 0.299363295899999993 1 1 1
C 0.319478363799999998 0.725772518300000002 0.343083732199999991 1 1 1
C 0.346879790999999993 0.786318652700000009 0.301827806899999995 1 1 1
C 0.337414978099999985 0.814595411300000016 0.217614136399999991 1 1 1
C 0.300501989999999997 0.783686699400000020 0.174025482000000009 1 1 1
H 0.244266065899999996 0.699165316500000023 0.181947799599999988 1 1 1
H 0.261199839300000014 0.647878541999999946 0.331795207599999975 1 1 1
H 0.375371883000000017 0.810882459400000033 0.336372077100000000 1 1 1
H 0.358796186700000019 0.861890311599999959 0.186245036199999991 1 1 1
H 0.293083183299999994 0.806293299599999957 0.108347289599999994 1 1 1
N 0.328740348500000001 0.696928703099999991 0.429075399400000002 1 1 1
C 0.293717795800000014 0.688351662800000041 0.489076036300000017 1 1 1
C 0.291462696700000023 0.615943949100000054 0.544799556299999987 1 1 1
C 0.260814342400000010 0.751812375300000002 0.491908024800000010 1 1 1
C 0.256820721199999991 0.607734866900000004 0.602960061400000025 1 1 1
H 0.316911445100000022 0.566504621899999949 0.541821650699999990 1 1 1
C 0.226136496399999998 0.742682162599999973 0.549851049799999991 1 1 1
H 0.262661034600000010 0.807760273600000023 0.448324888400000010 1 1 1
C 0.223978561100000001 0.670848312399999980 0.605753364699999963 1 1 1
H 0.255218829300000005 0.551046044100000021 0.645684275899999993 1 1 1
H 0.200748458699999993 0.792350337599999954 0.551662280499999991 1 1 1
H 0.196798400600000006 0.663930411299999967 0.650936217599999978 1 1 1
C 0.371443332800000026 0.677148816800000053 0.454199243600000024 1 1 1
C 0.385186080300000011 0.688702931100000026 0.541156990399999982 1 1 1
C 0.401916903100000000 0.645214242899999957 0.393109363599999984 1 1 1
C 0.427525871000000002 0.669503847500000027 0.565831746400000002 1 1 1
H 0.362182785700000009 0.713518882499999951 0.589162549800000046 1 1 1
C 0.443998353299999982 0.625234163100000018 0.418657094000000007 1 1 1
H 0.392081805399999983 0.636317307100000007 0.325509711599999974 1 1 1
C 0.458239970499999982 0.636513733899999989 0.505595753699999984 1 1 1
H 0.437287009999999976 0.680232815200000007 0.633078384499999980 1 1 1
H 0.466776473799999980 0.601474407300000014 0.369607505800000014 1 1 1
C 0.502560306100000020 0.612753404999999973 0.530949489199999958 1 1 1
C 0.525532356299999948 0.651949822399999990 0.602555175799999954 1 1 1
C 0.525885718900000021 0.548468003700000040 0.486180503500000027 1 1 1
C 0.569229042999999990 0.623975784199999994 0.626520254300000023 1 1 1
C 0.568039485400000044 0.521674415999999974 0.509110420199999969 1 1 1
H 0.509962522399999951 0.514495761800000007 0.432560080299999983 1 1 1
C 0.591326494000000036 0.556030649600000038 0.579576929000000018 1 1 1
H 0.582535139800000046 0.468446854400000001 0.472103474700000025 1 1 1
C 0.634419880900000011 0.523183500399999946 0.602495196500000052 1 1 1
C 0.650172241799999995 0.524627977299999992 0.689294324300000039 1 1 1
C 0.661733140599999992 0.486608530900000003 0.537678802900000030 1 1 1
C 0.690306761700000049 0.489979793300000022 0.710918706199999972 1 1 1
H 0.630037266500000026 0.552702321699999999 0.740353949499999997 1 1 1
C 0.702165360199999977 0.453352158999999977 0.558844593300000025 1 1 1
H 0.651366637600000020 0.487040228100000028 0.469744164500000005 1 1 1
C 0.717599511400000001 0.452923945699999997 0.646131214600000003 1 1 1
H 0.700783203399999999 0.492194913399999989 0.778557592900000039 1 1 1
H 0.723036836499999946 0.426811826599999999 0.507736010599999954 1 1 1
N 0.510993588700000001 0.718803408300000002 0.651807720999999951 1 1 1
N 0.586108398200000047 0.670771665299999986 0.692852781000000029 1 1 1
S 0.549522910700000033 0.741485147500000052 0.720290822199999958 1 1 1
C 0.759692547200000012 0.415114682899999976 0.661595111899999977 1 1 1
C 0.780676350400000052 0.400123868499999980 0.739666652399999958 1 1 1
H 0.777039770200000035 0.394581624899999983 0.602789038700000002 1 1 1
C 0.762221949299999979 0.419988588800000007 0.829219543699999950 1 1 1
O 0.739586596300000010 0.361093376199999982 0.863067554799999970 1 1 1
O 0.770707798300000024 0.493768158800000023 0.859888157500000028 1 1 1
C 0.822700219999999982 0.361714883699999989 0.737811951500000007 1 1 1
N 0.857378172300000019 0.330235369499999987 0.737416782399999970 1 1 1
K_POINTS {automatic}
1 2 2 0 0 0
