! initial atomic coordinates from DEDZER_withHs.cif/.in, converted by cif2cell
! see ../../../preparing for details

&control
  prefix='quart'
  pseudo_dir = './pseudo' 
  verbosity = 'high'
  calculation = 'vc-relax'
  forc_conv_thr = 2.0e-4     ! in Ry/bohr; 1e-4 hartree/bohr
  etot_conv_thr = 2.0e-6     ! in Ry; 1e-6 hartree
  nstep         = 500        ! number of steps for geoopt
  max_seconds = 604000       ! 7d - 800s
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  A =   15.05900
  nat = 428
  ntyp = 7
  nspin = 2
  tot_magnetization = 12.0
  ecutwfc = 70
  ecutrho = 560
  nbnd = 700
  vdw_corr = 'dft-d3'
  dftd3_version = 4
  dftd3_threebody = .FALSE.
  lda_plus_u = .TRUE.
  lda_plus_u_kind = 0  ! simplified version of Cococcioni and de Gironcoli
  Hubbard_U(1) = 2.00  ! 2.00 eV for Fe(II), vela2020:thermal_spin_crossover
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 200
  mixing_beta      = 0.3        ! default 0.7
  startingpot       = 'atomic'
  startingwfc       = 'atomic+random'
  mixing_mode      = 'local-TF' ! plain/TF
  diagonalization  = 'david'    ! cg
 /

&ions
  ion_dynamics='bfgs'
/

&cell
  cell_dynamics='bfgs'
  press_conv_thr =  5.00000e-01
/

ATOMIC_SPECIES
  Fe   55.84500   fe_pbe_v1.5.uspp.F.UPF
  Cl   35.453     cl_pbe_v1.4.uspp.F.UPF
  Br   79.90400   br_pbe_v1.4.uspp.F.UPF
   N   14.00650   n_pbe_v1.2.uspp.F.UPF
   O   15.99900   o_pbe_v1.2.uspp.F.UPF
   C   12.01060   c_pbe_v1.2.uspp.F.UPF
   H    1.00750   h_pbe_v1.4.uspp.F.UPF

K_POINTS { gamma }

CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.264360183279102   0.000000000000000 
 -0.041970199995671   0.000000000000000   1.001378635678469 

ATOMIC_POSITIONS {crystal}
Br   0.214150000000000   0.082860000000000   0.384480000000000 
Br   0.714150000000000   0.417140000000000   0.884480000000000 
Br   0.285850000000000   0.582860000000000   0.115520000000000 
Br   0.785850000000000   0.917140000000000   0.615520000000000 
Br   0.241910000000000   0.929900000000000   0.465400000000000 
Br   0.741910000000000   0.570100000000000   0.965400000000000 
Br   0.258090000000000   0.429900000000000   0.034600000000000 
Br   0.758090000000000   0.070100000000000   0.534600000000000 
Fe   0.511410000000000   0.893100000000000   0.042790000000000 
Fe   0.011410000000000   0.606900000000000   0.542790000000000 
Fe   0.988590000000000   0.393100000000000   0.457210000000000 
Fe   0.488590000000000   0.106900000000000   0.957210000000000 
Cl   0.558900000000000   0.511300000000000   0.196920000000000 
Cl   0.058900000000000   0.988700000000000   0.696920000000000 
Cl   0.941100000000000   0.011300000000000   0.303080000000000 
Cl   0.441100000000000   0.488700000000000   0.803080000000000 
 O   0.481700000000000   0.487300000000000   0.229800000000000 
 O   0.981700000000000   0.012700000000000   0.729800000000000 
 O   0.018300000000000   0.987300000000000   0.270200000000000 
 O   0.518300000000000   0.512700000000000   0.770200000000000 
 O   0.596100000000000   0.564700000000000   0.242600000000000 
 O   0.096100000000000   0.935300000000000   0.742600000000000 
 O   0.903900000000000   0.064700000000000   0.257400000000000 
 O   0.403900000000000   0.435300000000000   0.757400000000000 
 O   0.619100000000000   0.456100000000000   0.182200000000000 
 O   0.119100000000000   0.043900000000000   0.682200000000000 
 O   0.880900000000000   0.956100000000000   0.317800000000000 
 O   0.380900000000000   0.543900000000000   0.817800000000000 
 O   0.551500000000000   0.536590000000000   0.108000000000000 
 O   0.051500000000000   0.963410000000000   0.608000000000000 
 O   0.948500000000000   0.036590000000000   0.392000000000000 
 O   0.448500000000000   0.463410000000000   0.892000000000000 
 N   0.642020000000000   0.909890000000000   0.020010000000000 
 N   0.142020000000000   0.590110000000000   0.520010000000000 
 N   0.857980000000000   0.409890000000000   0.479990000000000 
 N   0.357980000000000   0.090110000000000   0.979990000000000 
 N   0.540930000000000   0.907260000000000   0.174070000000000 
 N   0.040930000000000   0.592740000000000   0.674070000000000 
 N   0.959070000000000   0.407260000000000   0.325930000000000 
 N   0.459070000000000   0.092740000000000   0.825930000000000 
 N   0.380820000000000   0.910710000000000   0.067570000000000 
 N   0.880820000000000   0.589290000000000   0.567570000000000 
 N   0.119180000000000   0.410710000000000   0.432430000000000 
 N   0.619180000000000   0.089290000000000   0.932430000000000 
 N   0.482570000000000   0.917600000000000   0.913130000000000 
 N   0.982570000000000   0.582400000000000   0.413130000000000 
 N   0.017430000000000   0.417600000000000   0.586870000000000 
 N   0.517430000000000   0.082400000000000   0.086870000000000 
 N   0.507260000000000   0.785270000000000   0.026840000000000 
 N   0.007260000000000   0.714730000000000   0.526840000000000 
 N   0.992740000000000   0.285270000000000   0.473160000000000 
 N   0.492740000000000   0.214730000000000   0.973160000000000 
 N   0.515840000000000   0.671710000000000   0.040920000000000 
 N   0.015840000000000   0.828290000000000   0.540920000000000 
 N   0.984160000000000   0.171710000000000   0.459080000000000 
 N   0.484160000000000   0.328290000000000   0.959080000000000 
 C   0.680270000000000   0.912520000000000   0.938210000000000 
 C   0.180270000000000   0.587480000000000   0.438210000000000 
 C   0.819730000000000   0.412520000000000   0.561790000000000 
 C   0.319730000000000   0.087480000000000   0.061790000000000 
 C   0.712850000000000   0.908380000000000   0.081940000000000 
 C   0.212850000000000   0.591620000000000   0.581940000000000 
 C   0.787150000000000   0.408380000000000   0.418060000000000 
 C   0.287150000000000   0.091620000000000   0.918060000000000 
 C   0.624600000000000   0.907620000000000   0.215800000000000 
 C   0.124600000000000   0.592380000000000   0.715800000000000 
 C   0.875400000000000   0.407620000000000   0.284200000000000 
 C   0.375400000000000   0.092380000000000   0.784200000000000 
 C   0.481600000000000   0.908200000000000   0.241670000000000 
 C   0.981600000000000   0.591800000000000   0.741670000000000 
 C   0.018400000000000   0.408200000000000   0.258330000000000 
 C   0.518400000000000   0.091800000000000   0.758330000000000 
 C   0.343000000000000   0.908690000000000   0.148930000000000 
 C   0.843000000000000   0.591310000000000   0.648930000000000 
 C   0.157000000000000   0.408690000000000   0.351070000000000 
 C   0.657000000000000   0.091310000000000   0.851070000000000 
 C   0.310990000000000   0.914250000000000   0.005280000000000 
 C   0.810990000000000   0.585750000000000   0.505280000000000 
 C   0.189010000000000   0.414250000000000   0.494720000000000 
 C   0.689010000000000   0.085750000000000   0.994720000000000 
 C   0.399430000000000   0.918920000000000   0.871620000000000 
 C   0.899430000000000   0.581080000000000   0.371620000000000 
 C   0.100570000000000   0.418920000000000   0.628380000000000 
 C   0.600570000000000   0.081080000000000   0.128380000000000 
 C   0.541070000000000   0.917750000000000   0.845720000000000 
 C   0.041070000000000   0.582250000000000   0.345720000000000 
 C   0.958930000000000   0.417750000000000   0.654280000000000 
 C   0.458930000000000   0.082250000000000   0.154280000000000 
 C   0.776130000000000   0.911660000000000   0.948800000000000 
 C   0.276130000000000   0.588340000000000   0.448800000000000 
 C   0.723870000000000   0.411660000000000   0.551200000000000 
 C   0.223870000000000   0.088340000000000   0.051200000000000 
 C   0.796050000000000   0.908520000000000   0.038500000000000 
 C   0.296050000000000   0.591480000000000   0.538500000000000 
 C   0.703950000000000   0.408520000000000   0.461500000000000 
 C   0.203950000000000   0.091480000000000   0.961500000000000 
 C   0.617300000000000   0.906970000000000   0.310700000000000 
 C   0.117300000000000   0.593030000000000   0.810700000000000 
 C   0.882700000000000   0.406970000000000   0.189300000000000 
 C   0.382700000000000   0.093030000000000   0.689300000000000 
 C   0.529400000000000   0.907490000000000   0.327020000000000 
 C   0.029400000000000   0.592510000000000   0.827020000000000 
 C   0.970600000000000   0.407490000000000   0.172980000000000 
 C   0.470600000000000   0.092510000000000   0.672980000000000 
 C   0.247400000000000   0.909260000000000   0.137700000000000 
 C   0.747400000000000   0.590740000000000   0.637700000000000 
 C   0.252600000000000   0.409260000000000   0.362300000000000 
 C   0.752600000000000   0.090740000000000   0.862300000000000 
 C   0.227180000000000   0.913220000000000   0.048640000000000 
 C   0.727180000000000   0.586780000000000   0.548640000000000 
 C   0.272820000000000   0.413220000000000   0.451360000000000 
 C   0.772820000000000   0.086780000000000   0.951360000000000 
 C   0.405910000000000   0.918780000000000   0.776150000000000 
 C   0.905910000000000   0.581220000000000   0.276150000000000 
 C   0.094090000000000   0.418780000000000   0.723850000000000 
 C   0.594090000000000   0.081220000000000   0.223850000000000 
 C   0.494410000000000   0.917550000000000   0.760400000000000 
 C   0.994410000000000   0.582450000000000   0.260400000000000 
 C   0.005590000000000   0.417550000000000   0.739600000000000 
 C   0.505590000000000   0.082450000000000   0.239600000000000 
 C   0.633290000000000   0.915980000000000   0.857870000000000 
 C   0.133290000000000   0.584020000000000   0.357870000000000 
 C   0.866710000000000   0.415980000000000   0.642130000000000 
 C   0.366710000000000   0.084020000000000   0.142130000000000 
 C   0.703580000000000   0.907310000000000   0.172800000000000 
 C   0.203580000000000   0.592690000000000   0.672800000000000 
 C   0.796420000000000   0.407310000000000   0.327200000000000 
 C   0.296420000000000   0.092690000000000   0.827200000000000 
 C   0.390500000000000   0.907940000000000   0.229410000000000 
 C   0.890500000000000   0.592060000000000   0.729410000000000 
 C   0.109500000000000   0.407940000000000   0.270590000000000 
 C   0.609500000000000   0.092060000000000   0.770590000000000 
 C   0.319470000000000   0.918150000000000   0.914760000000000 
 C   0.819470000000000   0.581850000000000   0.414760000000000 
 C   0.180530000000000   0.418150000000000   0.585240000000000 
 C   0.680530000000000   0.081850000000000   0.085240000000000 
 C   0.838600000000000   0.911810000000000   0.873800000000000 
 C   0.338600000000000   0.588190000000000   0.373800000000000 
 C   0.661400000000000   0.411810000000000   0.626200000000000 
 C   0.161400000000000   0.088190000000000   0.126200000000000 
 C   0.855300000000000   0.839200000000000   0.837400000000000 
 C   0.355300000000000   0.660800000000000   0.337400000000000 
 C   0.644700000000000   0.339200000000000   0.662600000000000 
 C   0.144700000000000   0.160800000000000   0.162600000000000 
 C   0.886500000000000   0.905630000000000   0.084100000000000 
 C   0.386500000000000   0.594370000000000   0.584100000000000 
 C   0.613500000000000   0.405630000000000   0.415900000000000 
 C   0.113500000000000   0.094370000000000   0.915900000000000 
 C   0.911400000000000   0.833300000000000   0.119300000000000 
 C   0.411400000000000   0.666666666666667   0.619300000000000 
 C   0.588600000000000   0.333333333333333   0.380700000000000 
 C   0.088600000000000   0.166700000000000   0.880700000000000 
 C   0.695300000000000   0.902950000000000   0.376300000000000 
 C   0.195300000000000   0.597050000000000   0.876300000000000 
 C   0.804700000000000   0.402950000000000   0.123700000000000 
 C   0.304700000000000   0.097050000000000   0.623700000000000 
 C   0.730800000000000   0.829400000000000   0.387400000000000 
 C   0.230800000000000   0.670600000000000   0.887400000000000 
 C   0.769200000000000   0.329400000000000   0.112600000000000 
 C   0.269200000000000   0.170600000000000   0.612600000000000 
 C   0.485900000000000   0.906760000000000   0.414700000000000 
 C   0.985900000000000   0.593240000000000   0.914700000000000 
 C   0.014100000000000   0.406760000000000   0.085300000000000 
 C   0.514100000000000   0.093240000000000   0.585300000000000 
 C   0.450200000000000   0.834860000000000   0.439000000000000 
 C   0.950200000000000   0.665140000000000   0.939000000000000 
 C   0.049800000000000   0.334860000000000   0.061000000000000 
 C   0.549800000000000   0.165140000000000   0.561000000000000 
 C   0.184400000000000   0.904660000000000   0.212100000000000 
 C   0.684400000000000   0.595340000000000   0.712100000000000 
 C   0.315600000000000   0.404660000000000   0.287900000000000 
 C   0.815600000000000   0.095340000000000   0.787900000000000 
 C   0.174300000000000   0.830300000000000   0.246300000000000 
 C   0.674300000000000   0.669700000000000   0.746300000000000 
 C   0.325700000000000   0.330300000000000   0.253700000000000 
 C   0.825700000000000   0.169700000000000   0.753700000000000 
 C   0.137480000000000   0.914260000000000   0.001200000000000 
 C   0.637480000000000   0.585740000000000   0.501200000000000 
 C   0.362520000000000   0.414260000000000   0.498800000000000 
 C   0.862520000000000   0.085740000000000   0.998800000000000 
 C   0.108600000000000   0.842850000000000   0.966800000000000 
 C   0.608600000000000   0.657150000000000   0.466800000000000 
 C   0.391400000000000   0.342850000000000   0.533200000000000 
 C   0.891400000000000   0.157150000000000   0.033200000000000 
 C   0.328300000000000   0.916410000000000   0.710290000000000 
 C   0.828300000000000   0.583590000000000   0.210290000000000 
 C   0.171700000000000   0.416410000000000   0.789710000000000 
 C   0.671700000000000   0.083590000000000   0.289710000000000 
 C   0.292600000000000   0.842700000000000   0.695500000000000 
 C   0.792600000000000   0.657300000000000   0.195500000000000 
 C   0.207400000000000   0.342700000000000   0.804500000000000 
 C   0.707400000000000   0.157300000000000   0.304500000000000 
 C   0.537890000000000   0.913290000000000   0.672980000000000 
 C   0.037890000000000   0.586710000000000   0.172980000000000 
 C   0.962110000000000   0.413290000000000   0.827020000000000 
 C   0.462110000000000   0.086710000000000   0.327020000000000 
 C   0.569700000000000   0.838920000000000   0.652500000000000 
 C   0.069700000000000   0.661080000000000   0.152500000000000 
 C   0.930300000000000   0.338920000000000   0.847500000000000 
 C   0.430300000000000   0.161080000000000   0.347500000000000 
 C   0.525860000000000   0.733320000000000   0.082500000000000 
 C   0.025860000000000   0.766680000000000   0.582500000000000 
 C   0.974140000000000   0.233320000000000   0.417500000000000 
 C   0.474140000000000   0.266680000000000   0.917500000000000 
 C   0.485500000000000   0.754100000000000   0.945300000000000 
 C   0.985500000000000   0.745900000000000   0.445300000000000 
 C   0.014500000000000   0.254100000000000   0.554700000000000 
 C   0.514500000000000   0.245900000000000   0.054700000000000 
 C   0.491200000000000   0.683380000000000   0.953800000000000 
 C   0.991200000000000   0.816620000000000   0.453800000000000 
 C   0.008800000000000   0.183380000000000   0.546200000000000 
 C   0.508800000000000   0.316620000000000   0.046200000000000 
 C   0.552700000000000   0.737900000000000   0.178700000000000 
 C   0.052700000000000   0.762100000000000   0.678700000000000 
 C   0.947300000000000   0.237900000000000   0.321300000000000 
 C   0.447300000000000   0.262100000000000   0.821300000000000 
 C   0.161300000000000   0.006900000000000   0.444500000000000 
 C   0.661300000000000   0.493100000000000   0.944500000000000 
 C   0.338700000000000   0.506900000000000   0.055500000000000 
 C   0.838700000000000   0.993100000000000   0.555500000000000 
 H   0.525500000000000   0.630600000000000   0.066400000000000 
 H   0.025500000000000   0.869400000000000   0.566400000000000 
 H   0.974500000000000   0.130600000000000   0.433600000000000 
 H   0.474500000000000   0.369400000000000   0.933600000000000 
 H   0.667000000000000   0.916900000000000   0.804900000000000 
 H   0.167000000000000   0.583100000000000   0.304900000000000 
 H   0.833000000000000   0.416900000000000   0.695100000000000 
 H   0.333000000000000   0.083100000000000   0.195100000000000 
 H   0.756700000000000   0.905800000000000   0.209100000000000 
 H   0.256700000000000   0.594200000000000   0.709100000000000 
 H   0.743300000000000   0.405800000000000   0.290900000000000 
 H   0.243300000000000   0.094200000000000   0.790900000000000 
 H   0.356000000000000   0.905600000000000   0.281900000000000 
 H   0.856000000000000   0.594400000000000   0.781900000000000 
 H   0.144000000000000   0.405600000000000   0.218100000000000 
 H   0.644000000000000   0.094400000000000   0.718100000000000 
 H   0.265700000000000   0.920200000000000   0.878400000000000 
 H   0.765700000000000   0.579800000000000   0.378400000000000 
 H   0.234300000000000   0.420200000000000   0.621600000000000 
 H   0.734300000000000   0.079800000000000   0.121600000000000 
 H   0.893500000000000   0.931900000000000   0.893200000000000 
 H   0.393500000000000   0.568100000000000   0.393200000000000 
 H   0.606500000000000   0.431900000000000   0.606800000000000 
 H   0.106500000000000   0.068100000000000   0.106800000000000 
 H   0.815500000000000   0.941200000000000   0.827100000000000 
 H   0.315500000000000   0.558800000000000   0.327100000000000 
 H   0.684500000000000   0.441200000000000   0.672900000000000 
 H   0.184500000000000   0.058800000000000   0.172900000000000 
 H   0.889400000000000   0.938400000000000   0.132600000000000 
 H   0.389400000000000   0.561600000000000   0.632600000000000 
 H   0.610600000000000   0.438400000000000   0.367400000000000 
 H   0.110600000000000   0.061600000000000   0.867400000000000 
 H   0.930200000000000   0.922000000000000   0.045500000000000 
 H   0.430200000000000   0.578000000000000   0.545500000000000 
 H   0.569800000000000   0.422000000000000   0.454500000000000 
 H   0.069800000000000   0.078000000000000   0.954500000000000 
 H   0.677500000000000   0.920000000000000   0.432500000000000 
 H   0.177500000000000   0.580000000000000   0.932500000000000 
 H   0.822500000000000   0.420000000000000   0.067500000000000 
 H   0.322500000000000   0.080000000000000   0.567500000000000 
 H   0.740800000000000   0.933500000000000   0.359000000000000 
 H   0.240800000000000   0.566500000000000   0.859000000000000 
 H   0.759200000000000   0.433500000000000   0.141000000000000 
 H   0.259200000000000   0.066500000000000   0.641000000000000 
 H   0.439600000000000   0.940500000000000   0.414500000000000 
 H   0.939600000000000   0.559500000000000   0.914500000000000 
 H   0.060400000000000   0.440500000000000   0.085500000000000 
 H   0.560400000000000   0.059500000000000   0.585500000000000 
 H   0.527600000000000   0.922200000000000   0.460500000000000 
 H   0.027600000000000   0.577800000000000   0.960500000000000 
 H   0.972400000000000   0.422200000000000   0.039500000000000 
 H   0.472400000000000   0.077800000000000   0.539500000000000 
 H   0.127800000000000   0.922900000000000   0.192800000000000 
 H   0.627800000000000   0.577100000000000   0.692800000000000 
 H   0.372200000000000   0.422900000000000   0.307200000000000 
 H   0.872200000000000   0.077100000000000   0.807200000000000 
 H   0.204500000000000   0.934200000000000   0.259500000000000 
 H   0.704500000000000   0.565800000000000   0.759500000000000 
 H   0.295500000000000   0.434200000000000   0.240500000000000 
 H   0.795500000000000   0.065800000000000   0.740500000000000 
 H   0.138600000000000   0.947400000000000   0.954000000000000 
 H   0.638600000000000   0.552600000000000   0.454000000000000 
 H   0.361400000000000   0.447400000000000   0.546000000000000 
 H   0.861400000000000   0.052600000000000   0.046000000000000 
 H   0.095400000000000   0.932500000000000   0.040400000000000 
 H   0.595400000000000   0.567500000000000   0.540400000000000 
 H   0.404600000000000   0.432500000000000   0.459600000000000 
 H   0.904600000000000   0.067500000000000   0.959600000000000 
 H   0.347100000000000   0.935800000000000   0.655200000000000 
 H   0.847100000000000   0.564200000000000   0.155200000000000 
 H   0.152900000000000   0.435800000000000   0.844800000000000 
 H   0.652900000000000   0.064200000000000   0.344800000000000 
 H   0.282900000000000   0.946400000000000   0.729300000000000 
 H   0.782900000000000   0.553600000000000   0.229300000000000 
 H   0.217100000000000   0.446400000000000   0.770700000000000 
 H   0.717100000000000   0.053600000000000   0.270700000000000 
 H   0.586900000000000   0.945300000000000   0.673400000000000 
 H   0.086900000000000   0.554700000000000   0.173400000000000 
 H   0.913100000000000   0.445300000000000   0.826600000000000 
 H   0.413100000000000   0.054700000000000   0.326600000000000 
 H   0.496800000000000   0.929100000000000   0.627400000000000 
 H   0.996800000000000   0.570900000000000   0.127400000000000 
 H   0.003200000000000   0.429100000000000   0.872600000000000 
 H   0.503200000000000   0.070900000000000   0.372600000000000 
 H   0.879800000000000   0.809800000000000   0.883300000000000 
 H   0.379800000000000   0.690200000000000   0.383300000000000 
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