! initial atomic coordinates from NUKKOU.cif, converted by cif2cell

&control
  restart_mode='restart'
  prefix='sext'
  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         = 300        ! number of steps for geoopt
  max_seconds = 28e3         ! 8h - 800s
  wf_collect = .TRUE.
/

&SYSTEM
  ibrav = 0
  A =   13.05900
  nat = 284
  ntyp = 6
  nspin = 2
  tot_magnetization = 10.0
  ecutwfc = 70
  ecutrho = 560
  nbnd = 450
  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       = 'file' ! 'atomic'
  startingwfc       = 'file' ! '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
   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 
 -0.332551365715834   0.991590152424880   0.000000000000000 
 -0.202653194287577  -0.399459062765500   1.267544286357096 

ATOMIC_POSITIONS {crystal}
Fe   0.371900000000000   0.012180000000000   0.270290000000000 
Fe   0.628100000000000   0.987820000000000   0.729710000000000 
Cl   0.775260000000000   0.989780000000000   0.145640000000000 
Cl   0.224740000000000   0.010220000000000   0.854360000000000 
 O   0.749100000000000   0.987100000000000   0.222320000000000 
 O   0.250900000000000   0.012900000000000   0.777680000000000 
 O   0.689780000000000   0.904220000000000   0.081340000000000 
 O   0.310220000000000   0.095780000000000   0.918660000000000 
 O   0.880130000000000   0.979300000000000   0.144010000000000 
 O   0.119870000000000   0.020700000000000   0.855990000000000 
 O   0.781200000000000   0.093810000000000   0.134540000000000 
 O   0.218800000000000   0.906190000000000   0.865460000000000 
 N   0.349600000000000   0.925900000000000   0.018800000000000 
 N   0.650400000000000   0.074100000000000   0.981200000000000 
 N   0.381540000000000   0.976710000000000   0.150380000000000 
 N   0.618460000000000   0.023290000000000   0.849620000000000 
 N   0.219930000000000   0.012170000000000   0.262470000000000 
 N   0.780070000000000   0.987830000000000   0.737530000000000 
 N   0.426360000000000   0.169220000000000   0.293160000000000 
 N   0.573640000000000   0.830780000000000   0.706840000000000 
 N   0.316020000000000   0.858810000000000   0.263980000000000 
 N   0.683980000000000   0.141190000000000   0.736020000000000 
 N   0.522470000000000   0.023000000000000   0.322680000000000 
 N   0.477530000000000   0.977000000000000   0.677320000000000 
 C   0.361000000000000   0.297700000000000   0.088300000000000 
 C   0.639000000000000   0.702300000000000   0.911700000000000 
 C   0.104400000000000   0.420600000000000   0.214400000000000 
 C   0.895600000000000   0.579400000000000   0.785600000000000 
 C   0.090700000000000   0.210800000000000   0.426100000000000 
 C   0.909300000000000   0.789200000000000   0.573900000000000 
 C   0.192100000000000   0.455100000000000   0.280800000000000 
 C   0.807900000000000   0.544900000000000   0.719200000000000 
 C   0.060200000000000   0.314500000000000   0.169000000000000 
 C   0.939800000000000   0.685500000000000   0.831000000000000 
 C   0.431000000000000   0.644500000000000   0.094700000000000 
 C   0.569000000000000   0.355500000000000   0.905300000000000 
 C   0.938300000000000   0.472600000000000   0.397700000000000 
 C   0.061700000000000   0.527400000000000   0.602300000000000 
 C   0.625400000000000   0.914700000000000   0.526800000000000 
 C   0.374600000000000   0.085300000000000   0.473200000000000 
 C   0.824700000000000   0.650500000000000   0.099100000000000 
 C   0.175300000000000   0.349500000000000   0.900900000000000 
 C   0.638400000000000   0.605100000000000   0.341300000000000 
 C   0.361600000000000   0.394900000000000   0.658700000000000 
 C   0.852700000000000   0.488200000000000   0.431000000000000 
 C   0.147300000000000   0.511800000000000   0.569000000000000 
 C   0.969200000000000   0.871800000000000   0.386210000000000 
 C   0.030800000000000   0.128200000000000   0.613790000000000 
 C   0.749600000000000   0.240800000000000   0.556520000000000 
 C   0.250400000000000   0.759200000000000   0.443480000000000 
 C   0.654300000000000   0.280000000000000   0.150800000000000 
 C   0.345700000000000   0.720000000000000   0.849200000000000 
 C   0.239100000000000   0.382700000000000   0.301000000000000 
 C   0.760900000000000   0.617300000000000   0.699000000000000 
 C   0.126900000000000   0.662300000000000   0.022950000000000 
 C   0.873100000000000   0.337700000000000   0.977050000000000 
 C   0.799300000000000   0.562200000000000   0.128100000000000 
 C   0.200700000000000   0.437800000000000   0.871900000000000 
 C   0.681100000000000   0.676200000000000   0.298200000000000 
 C   0.318900000000000   0.323800000000000   0.701800000000000 
 C   0.546100000000000   0.605000000000000   0.369800000000000 
 C   0.453900000000000   0.395000000000000   0.630200000000000 
 C   0.107100000000000   0.241500000000000   0.186800000000000 
 C   0.892900000000000   0.758500000000000   0.813200000000000 
 C   0.923700000000000   0.373000000000000   0.348000000000000 
 C   0.076300000000000   0.627000000000000   0.652000000000000 
 C   0.926000000000000   0.734700000000000   0.131390000000000 
 C   0.074000000000000   0.265300000000000   0.868610000000000 
 C   0.496100000000000   0.678300000000000   0.357400000000000 
 C   0.503900000000000   0.321700000000000   0.642600000000000 
 C   0.205200000000000   0.983200000000000   0.072950000000000 
 C   0.794800000000000   0.016800000000000   0.927050000000000 
 C   0.875300000000000   0.558400000000000   0.191080000000000 
 C   0.124700000000000   0.441600000000000   0.808920000000000 
 C   0.396400000000000   0.361200000000000   0.175510000000000 
 C   0.603600000000000   0.638800000000000   0.824490000000000 
 C   0.448300000000000   0.915900000000000   0.047300000000000 
 C   0.551700000000000   0.084100000000000   0.952700000000000 
 C   0.633600000000000   0.751600000000000   0.287340000000000 
 C   0.366400000000000   0.248400000000000   0.712660000000000 
 C   0.032800000000000   0.150500000000000   0.340220000000000 
 C   0.967200000000000   0.849500000000000   0.659780000000000 
 C   0.751700000000000   0.402500000000000   0.412750000000000 
 C   0.248300000000000   0.597500000000000   0.587250000000000 
 C   0.366000000000000   0.611600000000000   0.156460000000000 
 C   0.634000000000000   0.388400000000000   0.843540000000000 
 C   0.823200000000000   0.286600000000000   0.330220000000000 
 C   0.176800000000000   0.713400000000000   0.669780000000000 
 C   0.695500000000000   0.937500000000000   0.466290000000000 
 C   0.304500000000000   0.062500000000000   0.533710000000000 
 C   0.786100000000000   0.184000000000000   0.485640000000000 
 C   0.213900000000000   0.816000000000000   0.514360000000000 
 C   0.942700000000000   0.901700000000000   0.310510000000000 
 C   0.057300000000000   0.098300000000000   0.689490000000000 
 C   0.197400000000000   0.275700000000000   0.251920000000000 
 C   0.802600000000000   0.724300000000000   0.748080000000000 
 C   0.468000000000000   0.948100000000000   0.128510000000000 
 C   0.532000000000000   0.051900000000000   0.871490000000000 
 C   0.976300000000000   0.642800000000000   0.222880000000000 
 C   0.023700000000000   0.357200000000000   0.777120000000000 
 C   0.131000000000000   0.612300000000000   0.092380000000000 
 C   0.869000000000000   0.387700000000000   0.907620000000000 
 C   0.634600000000000   0.359900000000000   0.218690000000000 
 C   0.365400000000000   0.640100000000000   0.781310000000000 
 C   0.311100000000000   0.963100000000000   0.081820000000000 
 C   0.688900000000000   0.036900000000000   0.918180000000000 
 C   0.431600000000000   0.301200000000000   0.229210000000000 
 C   0.568400000000000   0.698800000000000   0.770790000000000 
 C   0.540400000000000   0.752500000000000   0.316590000000000 
 C   0.459600000000000   0.247500000000000   0.683410000000000 
 C   0.084900000000000   0.074100000000000   0.302160000000000 
 C   0.915100000000000   0.925900000000000   0.697840000000000 
 C   0.047000000000000   0.965600000000000   0.290180000000000 
 C   0.953000000000000   0.034400000000000   0.709820000000000 
 C   0.004400000000000   0.731300000000000   0.192650000000000 
 C   0.995600000000000   0.268700000000000   0.807350000000000 
 C   0.735800000000000   0.300900000000000   0.361380000000000 
 C   0.264200000000000   0.699100000000000   0.638620000000000 
 C   0.252800000000000   0.198600000000000   0.266550000000000 
 C   0.747200000000000   0.801400000000000   0.733450000000000 
 C   0.538500000000000   0.303200000000000   0.249640000000000 
 C   0.461500000000000   0.696800000000000   0.750360000000000 
 C   0.215400000000000   0.693100000000000   0.167430000000000 
 C   0.784600000000000   0.306900000000000   0.832570000000000 
 C   0.321000000000000   0.694500000000000   0.193610000000000 
 C   0.679000000000000   0.305500000000000   0.806390000000000 
 C   0.650300000000000   0.991800000000000   0.411510000000000 
 C   0.349700000000000   0.008200000000000   0.588490000000000 
 C   0.191100000000000   0.102900000000000   0.280690000000000 
 C   0.808900000000000   0.897100000000000   0.719310000000000 
 C   0.689600000000000   0.099900000000000   0.420500000000000 
 C   0.310400000000000   0.900100000000000   0.579500000000000 
 C   0.363000000000000   0.221000000000000   0.260340000000000 
 C   0.637000000000000   0.779000000000000   0.739660000000000 
 C   0.488700000000000   0.833100000000000   0.306350000000000 
 C   0.511300000000000   0.166900000000000   0.693650000000000 
 C   0.117400000000000   0.818900000000000   0.224610000000000 
 C   0.882600000000000   0.181100000000000   0.775390000000000 
 C   0.381800000000000   0.797100000000000   0.255810000000000 
 C   0.618200000000000   0.202900000000000   0.744190000000000 
 C   0.127100000000000   0.925800000000000   0.261190000000000 
 C   0.872900000000000   0.074200000000000   0.738810000000000 
 C   0.548300000000000   0.942700000000000   0.347490000000000 
 C   0.451700000000000   0.057300000000000   0.652510000000000 
 C   0.625000000000000   0.211800000000000   0.338700000000000 
 C   0.375000000000000   0.788200000000000   0.661300000000000 
 C   0.210100000000000   0.791500000000000   0.215530000000000 
 C   0.789900000000000   0.208500000000000   0.784470000000000 
 C   0.612300000000000   0.119000000000000   0.362480000000000 
 C   0.387700000000000   0.881000000000000   0.637520000000000 
 C   0.535500000000000   0.225700000000000   0.293330000000000 
 C   0.464500000000000   0.774300000000000   0.706670000000000 
 H   0.316800000000000   0.910500000000000   0.967600000000000 
 H   0.683200000000000   0.089500000000000   0.032400000000000 
 H   0.424200000000000   0.283300000000000   0.071100000000000 
 H   0.575800000000000   0.716700000000000   0.928900000000000 
 H   0.335400000000000   0.339200000000000   0.056300000000000 
 H   0.664600000000000   0.660800000000000   0.943700000000000 
 H   0.300200000000000   0.229000000000000   0.080000000000000 
 H   0.699800000000000   0.771000000000000   0.920000000000000 
 H   0.074700000000000   0.470700000000000   0.200000000000000 
 H   0.925300000000000   0.529300000000000   0.800000000000000 
 H   0.093900000000000   0.159500000000000   0.456200000000000 
 H   0.906100000000000   0.840500000000000   0.543800000000000 
 H   0.050000000000000   0.254700000000000   0.449200000000000 
 H   0.950000000000000   0.745300000000000   0.550800000000000 
 H   0.166600000000000   0.258200000000000   0.429400000000000 
 H   0.833400000000000   0.741800000000000   0.570600000000000 
 H   0.221100000000000   0.528700000000000   0.313300000000000 
 H   0.778900000000000   0.471300000000000   0.686700000000000 
 H   0.997100000000000   0.290100000000000   0.125000000000000 
 H   0.002900000000000   0.709900000000000   0.875000000000000 
 H   0.382900000000000   0.657400000000000   0.052700000000000 
 H   0.617100000000000   0.342600000000000   0.947300000000000 
 H   0.455200000000000   0.586300000000000   0.069900000000000 
 H   0.544800000000000   0.413700000000000   0.930100000000000 
 H   0.496300000000000   0.710800000000000   0.122000000000000 
 H   0.503700000000000   0.289200000000000   0.878000000000000 
 H   0.007200000000000   0.531300000000000   0.409300000000000 
 H   0.992800000000000   0.468700000000000   0.590700000000000 
 H   0.623600000000000   0.982800000000000   0.559300000000000 
 H   0.376400000000000   0.017200000000000   0.440700000000000 
 H   0.658200000000000   0.881100000000000   0.562300000000000 
 H   0.341800000000000   0.118900000000000   0.437700000000000 
 H   0.549400000000000   0.865500000000000   0.497700000000000 
 H   0.450600000000000   0.134500000000000   0.502300000000000 
 H   0.772000000000000   0.653200000000000   0.056700000000000 
 H   0.228000000000000   0.346800000000000   0.943300000000000 
 H   0.673500000000000   0.556500000000000   0.350900000000000 
 H   0.326500000000000   0.443500000000000   0.649100000000000 
 H   0.863100000000000   0.557000000000000   0.466000000000000 
 H   0.136900000000000   0.443000000000000   0.534000000000000 
 H   0.017300000000000   0.829600000000000   0.379600000000000 
 H   0.982700000000000   0.170400000000000   0.620400000000000 
 H   0.900000000000000   0.828500000000000   0.396600000000000 
 H   0.100000000000000   0.171500000000000   0.603400000000000 
 H   0.007700000000000   0.937800000000000   0.431900000000000 
 H   0.992300000000000   0.062200000000000   0.568100000000000 
 H   0.704200000000000   0.279500000000000   0.537700000000000 
 H   0.295800000000000   0.720500000000000   0.462300000000000 
 H   0.815500000000000   0.292500000000000   0.598400000000000 
 H   0.184500000000000   0.707500000000000   0.401600000000000 
 H   0.705600000000000   0.186900000000000   0.578900000000000 
 H   0.294400000000000   0.813100000000000   0.421100000000000 
 H   0.668500000000000   0.223100000000000   0.170800000000000 
 H   0.331500000000000   0.776900000000000   0.829200000000000 
 H   0.718800000000000   0.318300000000000   0.132800000000000 
 H   0.281200000000000   0.681700000000000   0.867200000000000 
 H   0.588300000000000   0.247300000000000   0.105400000000000 
 H   0.411700000000000   0.752700000000000   0.894600000000000 
 H   0.298700000000000   0.406300000000000   0.347600000000000 
 H   0.701300000000000   0.593700000000000   0.652400000000000 
 H   0.100400000000000   0.722200000000000   0.036900000000000 
 H   0.899600000000000   0.277800000000000   0.963100000000000 
 H   0.076000000000000   0.607100000000000   0.973700000000000 
 H   0.924000000000000   0.392900000000000   0.026300000000000 
 H   0.201600000000000   0.689500000000000   0.013800000000000 
 H   0.798400000000000   0.310500000000000   0.986200000000000 
 H   0.729800000000000   0.503800000000000   0.105000000000000 
 H   0.270200000000000   0.496200000000000   0.895000000000000 
 H   0.742600000000000   0.673100000000000   0.276300000000000 
 H   0.257400000000000   0.326900000000000   0.723700000000000 
 H   0.516400000000000   0.555200000000000   0.397900000000000 
 H   0.483600000000000   0.444800000000000   0.602100000000000 
 H   0.076800000000000   0.168100000000000   0.154100000000000 
 H   0.923200000000000   0.831900000000000   0.845900000000000 
 H   0.982800000000000   0.362900000000000   0.325600000000000 
 H   0.017200000000000   0.637100000000000   0.674400000000000 
 H   0.942400000000000   0.795600000000000   0.111600000000000 
 H   0.057600000000000   0.204400000000000   0.888400000000000 
 H   0.431800000000000   0.677800000000000   0.376700000000000 
 H   0.568200000000000   0.322200000000000   0.623300000000000 
 H   0.150900000000000   0.930800000000000   0.090700000000000 
 H   0.849100000000000   0.069200000000000   0.909300000000000 
 H   0.175800000000000   0.975200000000000   0.016200000000000 
 H   0.824200000000000   0.024800000000000   0.983800000000000 
 H   0.219000000000000   0.056700000000000   0.106100000000000 
 H   0.781000000000000   0.943300000000000   0.893900000000000 
 H   0.857600000000000   0.498400000000000   0.211800000000000 
 H   0.142400000000000   0.501600000000000   0.788200000000000 
 H   0.333800000000000   0.380100000000000   0.191400000000000 
 H   0.666200000000000   0.619900000000000   0.808600000000000 
 H   0.459100000000000   0.429600000000000   0.183600000000000 
 H   0.540900000000000   0.570400000000000   0.816400000000000 
 H   0.493700000000000   0.891200000000000   0.016100000000000 
 H   0.506300000000000   0.108800000000000   0.983900000000000 
 H   0.664600000000000   0.802100000000000   0.260100000000000 
 H   0.335400000000000   0.197900000000000   0.739900000000000 
 H   0.034000000000000   0.202900000000000   0.309400000000000 
 H   0.966000000000000   0.797100000000000   0.690600000000000 
 H   0.954000000000000   0.108800000000000   0.336800000000000 
 H   0.046000000000000   0.891200000000000   0.663200000000000 
 H   0.692900000000000   0.412900000000000   0.435400000000000 
 H   0.307100000000000   0.587100000000000   0.564600000000000 
 H   0.303400000000000   0.541600000000000   0.129400000000000 
 H   0.696600000000000   0.458400000000000   0.870600000000000 
 H   0.415700000000000   0.601000000000000   0.199700000000000 
 H   0.584300000000000   0.399000000000000   0.800300000000000 
 H   0.814400000000000   0.217400000000000   0.296600000000000 
 H   0.185600000000000   0.782600000000000   0.703400000000000 
 H   0.773100000000000   0.984600000000000   0.495900000000000 
 H   0.226900000000000   0.015400000000000   0.504100000000000 
 H   0.696800000000000   0.868600000000000   0.433300000000000 
 H   0.303200000000000   0.131400000000000   0.566700000000000 
 H   0.828900000000000   0.238700000000000   0.462500000000000 
 H   0.171100000000000   0.761300000000000   0.537500000000000 
 H   0.836000000000000   0.149300000000000   0.505800000000000 
 H   0.164000000000000   0.850700000000000   0.494200000000000 
 H   0.895000000000000   0.945200000000000   0.317700000000000 
 H   0.105000000000000   0.054800000000000   0.682300000000000 
 H   0.900500000000000   0.834900000000000   0.265000000000000 
 H   0.099500000000000   0.165100000000000   0.735000000000000 
 H   0.531200000000000   0.950800000000000   0.165000000000000 
 H   0.468800000000000   0.049200000000000   0.835000000000000 
 H   0.028100000000000   0.641000000000000   0.266300000000000 
 H   0.971900000000000   0.359000000000000   0.733700000000000 
 H   0.056600000000000   0.588900000000000   0.103900000000000 
 H   0.943400000000000   0.411100000000000   0.896100000000000 
 H   0.151200000000000   0.547700000000000   0.076400000000000 
 H   0.848800000000000   0.452300000000000   0.923600000000000 
 H   0.702600000000000   0.395500000000000   0.263500000000000 
 H   0.297400000000000   0.604500000000000   0.736500000000000 
 H   0.619000000000000   0.416700000000000   0.198300000000000 
 H   0.381000000000000   0.583300000000000   0.801700000000000 


