! initial atomic coordinates from COMTED.cif, converted by cif2cell
! added ClO4 from geiger1984, prepared as described in ../../../preparing/README.txt 

&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         = 300        ! number of steps for geoopt
  max_seconds = 21e3         ! 6h - 600s
  wf_collect = .TRUE.
/

&SYSTEM
  a     =  10.274
  b     =  12.276
  c     =   9.038
  cosAB = 0.02251284522606777189   !gamma = 88.71
  cosAC = -0.33183186483476444359  !beta  =109.38
  cosBC = -0.02792163872356888035  !alpha = 91.60
  ibrav = 14 ! triclinic
  nat = 114
  ntyp = 6
  nspin = 2
  tot_magnetization = 3.0
  ecutwfc = 70
  ecutrho = 560
  nbnd = 220
  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 }

ATOMIC_POSITIONS {crystal}
Fe   0.000000000000000   0.000000000000000   0.000000000000000 
Cl      0.5000000000000      0.5000000000000      0.0000000000000
 N   0.138110000000000   0.089150000000000   0.175100000000000 
 N   0.861890000000000   0.910850000000000   0.824900000000000 
 N   0.019680000000000   0.105950000000000   0.840030000000000 
 N   0.980320000000000   0.894050000000000   0.159970000000000 
 N   0.816800000000000   0.094490000000000   0.029470000000000 
 N   0.183200000000000   0.905510000000000   0.970530000000000 
 N   0.652160000000000   0.209820000000000   0.033610000000000 
 N   0.347840000000000   0.790180000000000   0.966390000000000 
 O      0.4655000000000      0.3957200000000      0.0155000000000
 O      0.4141000000000      0.5555000000000     -0.1187000000000
 O      0.5118000000000      0.5663000000000      0.1449000000000
 O      0.6391000000000      0.5001400000000     -0.0075000000000
 C   0.183490000000000   0.066850000000000   0.332250000000000 
 C   0.816510000000000   0.933150000000000   0.667750000000000 
 C   0.206700000000000   0.180550000000000   0.158770000000000 
 C   0.793300000000000   0.819450000000000   0.841230000000000 
 C   0.100780000000000   0.197230000000000   0.869270000000000 
 C   0.899220000000000   0.802770000000000   0.130730000000000 
 C   0.948100000000000   0.103230000000000   0.681410000000000 
 C   0.051900000000000   0.896770000000000   0.318590000000000 
 C   0.282030000000000   0.148150000000000   0.418700000000000 
 C   0.717970000000000   0.851850000000000   0.581300000000000 
 C   0.297270000000000   0.218080000000000   0.310340000000000 
 C   0.702730000000000   0.781920000000000   0.689660000000000 
 C   0.077000000000000   0.255290000000000   0.725380000000000 
 C   0.923000000000000   0.744710000000000   0.274620000000000 
 C   0.982070000000000   0.197130000000000   0.609100000000000 
 C   0.017930000000000   0.802870000000000   0.390900000000000 
 C   0.143110000000000   0.977930000000000   0.397720000000000 
 C   0.856890000000000   0.022070000000000   0.602280000000000 
 C   0.189340000000000   0.229810000000000   0.015890000000000 
 C   0.810660000000000   0.770190000000000   0.984110000000000 
 C   0.769430000000000   0.195680000000000   0.000360000000000 
 C   0.230570000000000   0.804320000000000   0.999640000000000 
 C   0.621370000000000   0.114460000000000   0.086880000000000 
 C   0.378630000000000   0.885540000000000   0.913120000000000 
 C   0.722760000000000   0.044010000000000   0.083350000000000 
 C   0.277240000000000   0.955990000000000   0.916650000000000 
 C   0.831080000000000   0.286060000000000   0.941800000000000 
 C   0.168920000000000   0.713940000000000   0.058200000000000 
 C   0.352880000000000   0.151920000000000   0.593910000000000 
 C   0.647120000000000   0.848080000000000   0.406090000000000 
 C   0.485030000000000   0.087350000000000   0.650090000000000 
 C   0.514970000000000   0.912650000000000   0.349910000000000 
 C   0.386030000000000   0.317380000000000   0.339570000000000 
 C   0.613970000000000   0.682620000000000   0.660430000000000 
 C   0.308820000000000   0.421860000000000   0.347800000000000 
 C   0.691180000000000   0.578140000000000   0.652200000000000 
 C   0.138820000000000   0.362260000000000   0.712630000000000 
 C   0.861180000000000   0.637740000000000   0.287370000000000 
 C   0.065520000000000   0.458040000000000   0.760900000000000 
 C   0.934480000000000   0.541960000000000   0.239100000000000 
 C   0.913720000000000   0.229320000000000   0.441750000000000 
 C   0.086280000000000   0.770680000000000   0.558250000000000 
 C   0.781310000000000   0.293050000000000   0.422630000000000 
 C   0.218690000000000   0.706950000000000   0.577370000000000 
 H   0.605000000000000   0.270600000000000   0.024800000000000 
 H   0.395000000000000   0.729400000000000   0.975200000000000 
 H   0.544300000000000   0.101100000000000   0.117400000000000 
 H   0.455700000000000   0.898900000000000   0.882600000000000 
 H   0.729000000000000   0.970200000000000   0.114800000000000 
 H   0.271000000000000   0.029800000000000   0.885200000000000 
 H   0.793800000000000   0.353700000000000   0.961900000000000 
 H   0.206200000000000   0.646300000000000   0.038100000000000 
 H   0.928300000000000   0.286900000000000   0.981900000000000 
 H   0.071700000000000   0.713100000000000   0.018100000000000 
 H   0.802800000000000   0.280000000000000   0.828400000000000 
 H   0.197200000000000   0.720000000000000   0.171600000000000 
 H   0.183300000000000   0.971400000000000   0.508900000000000 
 H   0.816700000000000   0.028600000000000   0.491100000000000 
 H   0.243600000000000   0.291800000000000   0.017600000000000 
 H   0.756400000000000   0.708200000000000   0.982400000000000 
 H   0.289900000000000   0.128200000000000   0.643600000000000 
 H   0.710100000000000   0.871800000000000   0.356400000000000 
 H   0.367400000000000   0.227000000000000   0.628500000000000 
 H   0.632600000000000   0.773000000000000   0.371500000000000 
 H   0.426000000000000   0.321900000000000   0.261400000000000 
 H   0.574000000000000   0.678100000000000   0.738600000000000 
 H   0.458400000000000   0.309500000000000   0.436900000000000 
 H   0.541600000000000   0.690500000000000   0.563100000000000 
 H   0.137800000000000   0.370000000000000   0.607600000000000 
 H   0.862200000000000   0.630000000000000   0.392400000000000 
 H   0.232200000000000   0.361600000000000   0.778000000000000 
 H   0.767800000000000   0.638400000000000   0.222000000000000 
 H   0.897600000000000   0.166700000000000   0.373900000000000 
 H   0.102400000000000   0.833300000000000   0.626100000000000 
 H   0.974300000000000   0.275900000000000   0.410700000000000 
 H   0.025700000000000   0.724100000000000   0.589300000000000 
 H   0.470200000000000   0.011200000000000   0.620800000000000 
 H   0.529800000000000   0.988800000000000   0.379200000000000 
 H   0.528800000000000   0.095300000000000   0.761400000000000 
 H   0.471200000000000   0.904700000000000   0.238600000000000 
 H   0.553400000000000   0.115300000000000   0.610400000000000 
 H   0.446600000000000   0.884700000000000   0.389600000000000 
 H   0.234200000000000   0.432000000000000   0.248900000000000 
 H   0.765800000000000   0.568000000000000   0.751100000000000 
 H   0.367400000000000   0.482600000000000   0.368700000000000 
 H   0.632600000000000   0.517400000000000   0.631300000000000 
 H   0.269400000000000   0.420900000000000   0.429900000000000 
 H   0.730600000000000   0.579100000000000   0.570100000000000 
 H   0.969900000000000   0.459300000000000   0.697200000000000 
 H   0.030100000000000   0.540700000000000   0.302800000000000 
 H   0.106800000000000   0.524000000000000   0.756000000000000 
 H   0.893200000000000   0.476000000000000   0.244000000000000 
 H   0.069200000000000   0.450100000000000   0.868000000000000 
 H   0.930800000000000   0.549900000000000   0.132000000000000 
 H   0.738300000000000   0.315400000000000   0.318200000000000 
 H   0.261700000000000   0.684600000000000   0.681800000000000 
 H   0.798200000000000   0.356600000000000   0.489000000000000 
 H   0.201800000000000   0.643400000000000   0.511000000000000 
 H   0.717800000000000   0.248100000000000   0.453200000000000 
 H   0.282200000000000   0.751900000000000   0.546800000000000 




