! initial atomic coordinates from FEWXAG.cif, prepared as described
! in ../../../preparing/README 

&control
  restart_mode='restart'
  prefix='doubl'
  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         = 600        ! number of steps for geoopt
  max_seconds = 603800       ! 7 days - 1000 sec
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  A =   26.94300
  nat = 488
  ntyp = 6
  nspin = 2
  tot_magnetization = 4.0
  ecutwfc = 70
  ecutrho = 560
  nbnd = 895
  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'
  bfgs_ndim=5
/

&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
   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}
  0.500000000000000  -0.314126118101177   0.000000000000000 
  0.500000000000000   0.314126118101177   0.000000000000000 
 -0.220871269365417   0.000000000000000   0.838333546789703 

ATOMIC_POSITIONS {crystal}
Fe   0.065000000000000   0.263400000000000   0.147300000000000 
Fe   0.736600000000000   0.935000000000000   0.352700000000000 
Fe   0.935000000000000   0.736600000000000   0.852700000000000 
Fe   0.263400000000000   0.065000000000000   0.647300000000000 
Cl   0.742500000000000   0.435500000000000   0.382700000000000 
Cl   0.564500000000000   0.257500000000000   0.117300000000000 
Cl   0.257500000000000   0.564500000000000   0.617300000000000 
Cl   0.435500000000000   0.742500000000000   0.882700000000000 
 O   0.753500000000000   0.380700000000000   0.423300000000000 
 O   0.619300000000000   0.246500000000000   0.076700000000000 
 O   0.246500000000000   0.619300000000000   0.576700000000000 
 O   0.380700000000000   0.753500000000000   0.923300000000000 
 O   0.721700000000000   0.386900000000000   0.330000000000000 
 O   0.613100000000000   0.278300000000000   0.170000000000000 
 O   0.278300000000000   0.613100000000000   0.670000000000000 
 O   0.386900000000000   0.721700000000000   0.830000000000000 
 O   0.819500000000000   0.451700000000000   0.388200000000000 
 O   0.548300000000000   0.180500000000000   0.111800000000000 
 O   0.180500000000000   0.548300000000000   0.611800000000000 
 O   0.451700000000000   0.819500000000000   0.888200000000000 
 O   0.671800000000000   0.522600000000000   0.389600000000000 
 O   0.477400000000000   0.328200000000000   0.110400000000000 
 O   0.328200000000000   0.477400000000000   0.610400000000000 
 O   0.522600000000000   0.671800000000000   0.889600000000000 
 O   0.383300000000000   0.437900000000000   0.270300000000000 
 O   0.562100000000000   0.616700000000000   0.229700000000000 
 O   0.616700000000000   0.562100000000000   0.729700000000000 
 O   0.437900000000000   0.383300000000000   0.770300000000000 
 O   0.357600000000000   0.466000000000000   0.155200000000000 
 O   0.534000000000000   0.642400000000000   0.344800000000000 
 O   0.642400000000000   0.534000000000000   0.844800000000000 
 O   0.466000000000000   0.357600000000000   0.655200000000000 
 N   0.118900000000000   0.235300000000000   0.229000000000000 
 N   0.764700000000000   0.881100000000000   0.271000000000000 
 N   0.881100000000000   0.764700000000000   0.771000000000000 
 N   0.235300000000000   0.118900000000000   0.729000000000000 
 N   0.005800000000000   0.398600000000000   0.176300000000000 
 N   0.601400000000000   0.994200000000000   0.323700000000000 
 N   0.994200000000000   0.601400000000000   0.823700000000000 
 N   0.398600000000000   0.005800000000000   0.676300000000000 
 N   0.014900000000000   0.291300000000000   0.065700000000000 
 N   0.708700000000000   0.985100000000000   0.434300000000000 
 N   0.985100000000000   0.708700000000000   0.934300000000000 
 N   0.291300000000000   0.014900000000000   0.565700000000000 
 N   0.121500000000000   0.127500000000000   0.118200000000000 
 N   0.872500000000000   0.878500000000000   0.381800000000000 
 N   0.878500000000000   0.872500000000000   0.881800000000000 
 N   0.127500000000000   0.121500000000000   0.618200000000000 
 N   0.944700000000000   0.260100000000000   0.159000000000000 
 N   0.739900000000000   0.055300000000000   0.341000000000000 
 N   0.055300000000000   0.739900000000000   0.841000000000000 
 N   0.260100000000000   0.944700000000000   0.659000000000000 
 N   0.186100000000000   0.270300000000000   0.141600000000000 
 N   0.729700000000000   0.813900000000000   0.358400000000000 
 N   0.813900000000000   0.729700000000000   0.858400000000000 
 N   0.270300000000000   0.186100000000000   0.641600000000000 
 N   0.802200000000000   0.265600000000000   0.150200000000000 
 N   0.734400000000000   0.197800000000000   0.349800000000000 
 N   0.197800000000000   0.734400000000000   0.849800000000000 
 N   0.265600000000000   0.802200000000000   0.650200000000000 
 N   0.300100000000000   0.309500000000000   0.137600000000000 
 N   0.690500000000000   0.699900000000000   0.362400000000000 
 N   0.699900000000000   0.690500000000000   0.862400000000000 
 N   0.309500000000000   0.300100000000000   0.637600000000000 
 C   0.164400000000000   0.147800000000000   0.248100000000000 
 C   0.852200000000000   0.835600000000000   0.251900000000000 
 C   0.835600000000000   0.852200000000000   0.751900000000000 
 C   0.147800000000000   0.164400000000000   0.748100000000000 
 C   0.125800000000000   0.300800000000000   0.277900000000000 
 C   0.699200000000000   0.874200000000000   0.222100000000000 
 C   0.874200000000000   0.699200000000000   0.722100000000000 
 C   0.300800000000000   0.125800000000000   0.777900000000000 
 C   0.018600000000000   0.442600000000000   0.233400000000000 
 C   0.557400000000000   0.981400000000000   0.266600000000000 
 C   0.981400000000000   0.557400000000000   0.766600000000000 
 C   0.442600000000000   0.018600000000000   0.733400000000000 
 C   0.934200000000000   0.467200000000000   0.145700000000000 
 C   0.532800000000000   0.065800000000000   0.354300000000000 
 C   0.065800000000000   0.532800000000000   0.854300000000000 
 C   0.467200000000000   0.934200000000000   0.645700000000000 
 C   0.947900000000000   0.374300000000000   0.047600000000000 
 C   0.625700000000000   0.052100000000000   0.452400000000000 
 C   0.052100000000000   0.625700000000000   0.952400000000000 
 C   0.374300000000000   0.947900000000000   0.547600000000000 
 C   0.040600000000000   0.230200000000000   0.013900000000000 
 C   0.769800000000000   0.959400000000000   0.486100000000000 
 C   0.959400000000000   0.769800000000000   0.986100000000000 
 C   0.230200000000000   0.040600000000000   0.513900000000000 
 C   0.130600000000000   0.086400000000000   0.060200000000000 
 C   0.913600000000000   0.869400000000000   0.439800000000000 
 C   0.869400000000000   0.913600000000000   0.939800000000000 
 C   0.086400000000000   0.130600000000000   0.560200000000000 
 C   0.161700000000000   0.053300000000000   0.151500000000000 
 C   0.946700000000000   0.838300000000000   0.348500000000000 
 C   0.838300000000000   0.946700000000000   0.848500000000000 
 C   0.053300000000000   0.161700000000000   0.651500000000000 
 C   0.200800000000000   0.159000000000000   0.310300000000000 
 C   0.841000000000000   0.799200000000000   0.189700000000000 
 C   0.799200000000000   0.841000000000000   0.689700000000000 
 C   0.159000000000000   0.200800000000000   0.810300000000000 
 C   0.178300000000000   0.252100000000000   0.328500000000000 
 C   0.747900000000000   0.821700000000000   0.171500000000000 
 C   0.821700000000000   0.747900000000000   0.671500000000000 
 C   0.252100000000000   0.178300000000000   0.828500000000000 
 C   0.953900000000000   0.539900000000000   0.238200000000000 
 C   0.460100000000000   0.046100000000000   0.261800000000000 
 C   0.046100000000000   0.460100000000000   0.761800000000000 
 C   0.539900000000000   0.953900000000000   0.738200000000000 
 C   0.900600000000000   0.555000000000000   0.184500000000000 
 C   0.445000000000000   0.099400000000000   0.315500000000000 
 C   0.099400000000000   0.445000000000000   0.815500000000000 
 C   0.555000000000000   0.900600000000000   0.684500000000000 
 C   0.932100000000000   0.364900000000000   0.984200000000000 
 C   0.635100000000000   0.067900000000000   0.515800000000000 
 C   0.067900000000000   0.635100000000000   0.015800000000000 
 C   0.364900000000000   0.932100000000000   0.484200000000000 
 C   0.989300000000000   0.277700000000000   0.963800000000000 
 C   0.722300000000000   0.010700000000000   0.536200000000000 
 C   0.010700000000000   0.722300000000000   0.036200000000000 
 C   0.277700000000000   0.989300000000000   0.463800000000000 
 C   0.174600000000000   0.985800000000000   0.056900000000000 
 C   0.014200000000000   0.825400000000000   0.443100000000000 
 C   0.825400000000000   0.014200000000000   0.943100000000000 
 C   0.985800000000000   0.174600000000000   0.556900000000000 
 C   0.192200000000000   0.966000000000000   0.112800000000000 
 C   0.034000000000000   0.807800000000000   0.387200000000000 
 C   0.807800000000000   0.034000000000000   0.887200000000000 
 C   0.966000000000000   0.192200000000000   0.612800000000000 
 C   0.079300000000000   0.397500000000000   0.280900000000000 
 C   0.602500000000000   0.920700000000000   0.219100000000000 
 C   0.920700000000000   0.602500000000000   0.719100000000000 
 C   0.397500000000000   0.079300000000000   0.780900000000000 
 C   0.905100000000000   0.456900000000000   0.085700000000000 
 C   0.543100000000000   0.094900000000000   0.414300000000000 
 C   0.094900000000000   0.543100000000000   0.914300000000000 
 C   0.456900000000000   0.905100000000000   0.585700000000000 
 C   0.096500000000000   0.133700000000000   0.011300000000000 
 C   0.866300000000000   0.903500000000000   0.488700000000000 
 C   0.903500000000000   0.866300000000000   0.988700000000000 
 C   0.133700000000000   0.096500000000000   0.511300000000000 
 C   0.180100000000000   0.062300000000000   0.212800000000000 
 C   0.937700000000000   0.819900000000000   0.287200000000000 
 C   0.819900000000000   0.937700000000000   0.787200000000000 
 C   0.062300000000000   0.180100000000000   0.712800000000000 
 C   0.087300000000000   0.456900000000000   0.340100000000000 
 C   0.543100000000000   0.912700000000000   0.159900000000000 
 C   0.912700000000000   0.543100000000000   0.659900000000000 
 C   0.456900000000000   0.087300000000000   0.840100000000000 
 C   0.023700000000000   0.477900000000000   0.377400000000000 
 C   0.522100000000000   0.976300000000000   0.122600000000000 
 C   0.976300000000000   0.522100000000000   0.622600000000000 
 C   0.477900000000000   0.023700000000000   0.877400000000000 
 C   0.028500000000000   0.531100000000000   0.430800000000000 
 C   0.468900000000000   0.971500000000000   0.069200000000000 
 C   0.971500000000000   0.468900000000000   0.569200000000000 
 C   0.531100000000000   0.028500000000000   0.930800000000000 
 C   0.098400000000000   0.560600000000000   0.447200000000000 
 C   0.439400000000000   0.901600000000000   0.052800000000000 
 C   0.901600000000000   0.439400000000000   0.552800000000000 
 C   0.560600000000000   0.098400000000000   0.947200000000000 
 C   0.163900000000000   0.541500000000000   0.411700000000000 
 C   0.458500000000000   0.836100000000000   0.088300000000000 
 C   0.836100000000000   0.458500000000000   0.588300000000000 
 C   0.541500000000000   0.163900000000000   0.911700000000000 
 C   0.157600000000000   0.487600000000000   0.356500000000000 
 C   0.512400000000000   0.842400000000000   0.143500000000000 
 C   0.842400000000000   0.512400000000000   0.643500000000000 
 C   0.487600000000000   0.157600000000000   0.856500000000000 
 C   0.830200000000000   0.540400000000000   0.059100000000000 
 C   0.459600000000000   0.169800000000000   0.440900000000000 
 C   0.169800000000000   0.459600000000000   0.940900000000000 
 C   0.540400000000000   0.830200000000000   0.559100000000000 
 C   0.851500000000000   0.610700000000000   0.049800000000000 
 C   0.389300000000000   0.148500000000000   0.450200000000000 
 C   0.148500000000000   0.389300000000000   0.950200000000000 
 C   0.610700000000000   0.851500000000000   0.549800000000000 
 C   0.780900000000000   0.689500000000000   0.024800000000000 
 C   0.310500000000000   0.219100000000000   0.475200000000000 
 C   0.219100000000000   0.310500000000000   0.975200000000000 
 C   0.689500000000000   0.780900000000000   0.524800000000000 
 C   0.691300000000000   0.696100000000000   0.009600000000000 
 C   0.303900000000000   0.308700000000000   0.490400000000000 
 C   0.308700000000000   0.303900000000000   0.990400000000000 
 C   0.696100000000000   0.691300000000000   0.509600000000000 
 C   0.669600000000000   0.625200000000000   0.016700000000000 
 C   0.374800000000000   0.330400000000000   0.483300000000000 
 C   0.330400000000000   0.374800000000000   0.983300000000000 
 C   0.625200000000000   0.669600000000000   0.516700000000000 
 C   0.740000000000000   0.546400000000000   0.041700000000000 
 C   0.453600000000000   0.260000000000000   0.458300000000000 
 C   0.260000000000000   0.453600000000000   0.958300000000000 
 C   0.546400000000000   0.740000000000000   0.541700000000000 
 C   0.114500000000000   0.075700000000000   0.951800000000000 
 C   0.924300000000000   0.885500000000000   0.548200000000000 
 C   0.885500000000000   0.924300000000000   0.048200000000000 
 C   0.075700000000000   0.114500000000000   0.451800000000000 
 C   0.199200000000000   0.048200000000000   0.931500000000000 
 C   0.951800000000000   0.800800000000000   0.568500000000000 
 C   0.800800000000000   0.951800000000000   0.068500000000000 
 C   0.048200000000000   0.199200000000000   0.431500000000000 
 C   0.216600000000000   0.990400000000000   0.876900000000000 
 C   0.009600000000000   0.783400000000000   0.623100000000000 
 C   0.783400000000000   0.009600000000000   0.123100000000000 
 C   0.990400000000000   0.216600000000000   0.376900000000000 
 C   0.148700000000000   0.961700000000000   0.844100000000000 
 C   0.038300000000000   0.851300000000000   0.655900000000000 
 C   0.851300000000000   0.038300000000000   0.155900000000000 
 C   0.961700000000000   0.148700000000000   0.344100000000000 
 C   0.065400000000000   0.989000000000000   0.863700000000000 
 C   0.011000000000000   0.934600000000000   0.636300000000000 
 C   0.934600000000000   0.011000000000000   0.136300000000000 
 C   0.989000000000000   0.065400000000000   0.363700000000000 
 C   0.047600000000000   0.046400000000000   0.918200000000000 
 C   0.953600000000000   0.952400000000000   0.581800000000000 
 C   0.952400000000000   0.953600000000000   0.081800000000000 
 C   0.046400000000000   0.047600000000000   0.418200000000000 
 C   0.228000000000000   0.975800000000000   0.242400000000000 
 C   0.024200000000000   0.772000000000000   0.257600000000000 
 C   0.772000000000000   0.024200000000000   0.757600000000000 
 C   0.975800000000000   0.228000000000000   0.742400000000000 
 C   0.180300000000000   0.960900000000000   0.280500000000000 
 C   0.039100000000000   0.819700000000000   0.219500000000000 
 C   0.819700000000000   0.039100000000000   0.719500000000000 
 C   0.960900000000000   0.180300000000000   0.780500000000000 
 C   0.226100000000000   0.881700000000000   0.310100000000000 
 C   0.118300000000000   0.773900000000000   0.189900000000000 
 C   0.773900000000000   0.118300000000000   0.689900000000000 
 C   0.881700000000000   0.226100000000000   0.810100000000000 
 C   0.317000000000000   0.818200000000000   0.301200000000000 
 C   0.181800000000000   0.683000000000000   0.198800000000000 
 C   0.683000000000000   0.181800000000000   0.698800000000000 
 C   0.818200000000000   0.317000000000000   0.801200000000000 
 C   0.362700000000000   0.832100000000000   0.263700000000000 
 C   0.167900000000000   0.637300000000000   0.236300000000000 
 C   0.637300000000000   0.167900000000000   0.736300000000000 
 C   0.832100000000000   0.362700000000000   0.763700000000000 
 C   0.317300000000000   0.911500000000000   0.234200000000000 
 C   0.088500000000000   0.682700000000000   0.265800000000000 
 C   0.682700000000000   0.088500000000000   0.765800000000000 
 C   0.911500000000000   0.317300000000000   0.734200000000000 
 C   0.911300000000000   0.294500000000000   0.214400000000000 
 C   0.705500000000000   0.088700000000000   0.285600000000000 
 C   0.088700000000000   0.705500000000000   0.785600000000000 
 C   0.294500000000000   0.911300000000000   0.714400000000000 
 C   0.824900000000000   0.297700000000000   0.208400000000000 
 C   0.702300000000000   0.175100000000000   0.291600000000000 
 C   0.175100000000000   0.702300000000000   0.791600000000000 
 C   0.297700000000000   0.824900000000000   0.708400000000000 
 C   0.876200000000000   0.242600000000000   0.121800000000000 
 C   0.757400000000000   0.123800000000000   0.378200000000000 
 C   0.123800000000000   0.757400000000000   0.878200000000000 
 C   0.242600000000000   0.876200000000000   0.621800000000000 
 C   0.873700000000000   0.203500000000000   0.057300000000000 
 C   0.796500000000000   0.126300000000000   0.442700000000000 
 C   0.126300000000000   0.796500000000000   0.942700000000000 
 C   0.203500000000000   0.873700000000000   0.557300000000000 
 C   0.272400000000000   0.195000000000000   0.153400000000000 
 C   0.805000000000000   0.727600000000000   0.346600000000000 
 C   0.727600000000000   0.805000000000000   0.846600000000000 
 C   0.195000000000000   0.272400000000000   0.653400000000000 
 C   0.341800000000000   0.219600000000000   0.150200000000000 
 C   0.780400000000000   0.658200000000000   0.349800000000000 
 C   0.658200000000000   0.780400000000000   0.849800000000000 
 C   0.219600000000000   0.341800000000000   0.650200000000000 
 C   0.205500000000000   0.340100000000000   0.132700000000000 
 C   0.659900000000000   0.794500000000000   0.367300000000000 
 C   0.794500000000000   0.659900000000000   0.867300000000000 
 C   0.340100000000000   0.205500000000000   0.632700000000000 
 C   0.139200000000000   0.435600000000000   0.116800000000000 
 C   0.564400000000000   0.860800000000000   0.383200000000000 
 C   0.860800000000000   0.564400000000000   0.883200000000000 
 C   0.435600000000000   0.139200000000000   0.616800000000000 
 C   0.430400000000000   0.354600000000000   0.297900000000000 
 C   0.645400000000000   0.569600000000000   0.202100000000000 
 C   0.569600000000000   0.645400000000000   0.702100000000000 
 C   0.354600000000000   0.430400000000000   0.797900000000000 
 C   0.471700000000000   0.380100000000000   0.358000000000000 
 C   0.619900000000000   0.528300000000000   0.142000000000000 
 C   0.528300000000000   0.619900000000000   0.642000000000000 
 C   0.380100000000000   0.471700000000000   0.858000000000000 
 C   0.449200000000000   0.478000000000000   0.366100000000000 
 C   0.522000000000000   0.550800000000000   0.133900000000000 
 C   0.550800000000000   0.522000000000000   0.633900000000000 
 C   0.478000000000000   0.449200000000000   0.866025403784439 
 C   0.393700000000000   0.514500000000000   0.311100000000000 
 C   0.485500000000000   0.606300000000000   0.188900000000000 
 C   0.606300000000000   0.485500000000000   0.688900000000000 
 C   0.514500000000000   0.393700000000000   0.811100000000000 
 H   0.234500000000000   0.109900000000000   0.334200000000000 
 H   0.890100000000000   0.765500000000000   0.165800000000000 
 H   0.765500000000000   0.890100000000000   0.665800000000000 
 H   0.109900000000000   0.234500000000000   0.834200000000000 
 H   0.194000000000000   0.280200000000000   0.367200000000000 
 H   0.719800000000000   0.806000000000000   0.132800000000000 
 H   0.806000000000000   0.719800000000000   0.632800000000000 
 H   0.280200000000000   0.194000000000000   0.867200000000000 
 H   0.949200000000000   0.585400000000000   0.272600000000000 
 H   0.414600000000000   0.050800000000000   0.227400000000000 
 H   0.050800000000000   0.414600000000000   0.727400000000000 
 H   0.585400000000000   0.949200000000000   0.772600000000000 
 H   0.850700000000000   0.612500000000000   0.174500000000000 
 H   0.387500000000000   0.149300000000000   0.325500000000000 
 H   0.149300000000000   0.387500000000000   0.825500000000000 
 H   0.612500000000000   0.850700000000000   0.674500000000000 
 H   0.888800000000000   0.412200000000000   0.960900000000000 
 H   0.587800000000000   0.111200000000000   0.539100000000000 
 H   0.111200000000000   0.587800000000000   0.039100000000000 
 H   0.412200000000000   0.888800000000000   0.460900000000000 
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