! isolated, quint, pbe0d3bj-cosmo geometry
! cubic cell 60x60x60 bohr, makov-payne
 &control
    prefix='quint'
    pseudo_dir = './pseudo' 
    verbosity = 'high'
    calculation = 'scf' 
    max_seconds = 3550
    wf_collect = .TRUE.
 /

&SYSTEM
  ibrav = 1
  celldm(1) = 60.0
  nat = 47
  ntyp = 5
  nspin = 2
  tot_magnetization = 4.0
  ecutwfc = 35
  ecutrho = 280
  nbnd = 105
  assume_isolated = 'mp'
  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(4) = 2.37
/

&electrons
  conv_thr         = 1.0d-8
  electron_maxstep = 80
  mixing_beta      = 0.5 ! default 0.7
  startingpot       = 'atomic'
  startingwfc       = 'atomic+random'
  mixing_mode      = "local-TF" ! plain/TF
  diagonalization  = "david"    ! cg
 /

ATOMIC_SPECIES
   H    1.00750   h_pbe_v1.4.uspp.F.UPF
   C   12.01060   c_pbe_v1.2.uspp.F.UPF
   B   10.81350   b_pbe_v1.4.uspp.F.UPF
  Fe   55.84500   fe_pbe_v1.5.uspp.F.UPF
   N   14.00650   n_pbe_v1.2.uspp.F.UPF


ATOMIC_POSITIONS {angstrom}
     C     13.2619749000000     17.3841292000000     14.6034494000000
     H     12.8137891000000     17.6428894000000     15.5513683000000
     C     13.6164842000000     17.1794531000000     12.5539162000000
     H     13.5548148000000     17.2150580000000     11.4767060000000
     C     18.4886571000000     17.3841292000000     14.6034494000000
     H     18.9368429000000     17.6428894000000     15.5513683000000
     C     18.1341478000000     17.1794531000000     12.5539162000000
     H     18.1958172000000     17.2150580000000     11.4767060000000
     C     15.8753160000000     12.8576896000000     14.6034494000000
     H     15.8753160000000     12.3401692000000     15.5513683000000
     C     15.8753160000000     13.2670417000000     12.5539162000000
     H     15.8753160000000     13.1958320000000     11.4767060000000
     N     14.4017435000000     16.7260835000000     14.5216107000000
     N     14.6256607000000     16.5968048000000     13.1955945000000
     N     12.7342964000000     17.6887845000000     13.4045025000000
     N     17.3488885000000     16.7260835000000     14.5216107000000
     N     17.1249713000000     16.5968048000000     13.1955945000000
     N     19.0163356000000     17.6887845000000     13.4045025000000
     N     15.8753160000000     14.1737811000000     14.5216107000000
     N     15.8753160000000     14.4323383000000     13.1955945000000
     N     15.8753160000000     12.2483790000000     13.4045025000000
     B     15.8753160000000     15.8753160000000     12.6584119000000
     H     15.8753160000000     15.8753160000000     11.4610877000000
    Fe     15.8753160000000     15.8753160000000     15.8753160000000
     C     18.4886571000000     14.3665028000000     17.1471826000000
     H     18.9368429000000     14.1077426000000     16.1992637000000
     C     18.1341478000000     14.5711789000000     19.1967158000000
     H     18.1958172000000     14.5355740000000     20.2739260000000
     C     13.2619749000000     14.3665028000000     17.1471826000000
     H     12.8137891000000     14.1077426000000     16.1992637000000
     C     13.6164842000000     14.5711789000000     19.1967158000000
     H     13.5548148000000     14.5355740000000     20.2739260000000
     C     15.8753160000000     18.8929424000000     17.1471826000000
     H     15.8753160000000     19.4104628000000     16.1992637000000
     C     15.8753160000000     18.4835903000000     19.1967158000000
     H     15.8753160000000     18.5548000000000     20.2739260000000
     N     17.3488885000000     15.0245485000000     17.2290213000000
     N     17.1249713000000     15.1538272000000     18.5550375000000
     N     19.0163356000000     14.0618475000000     18.3461295000000
     N     14.4017435000000     15.0245485000000     17.2290213000000
     N     14.6256607000000     15.1538272000000     18.5550375000000
     N     12.7342964000000     14.0618475000000     18.3461295000000
     N     15.8753160000000     17.5768509000000     17.2290213000000
     N     15.8753160000000     17.3182937000000     18.5550375000000
     N     15.8753160000000     19.5022530000000     18.3461295000000
     B     15.8753160000000     15.8753160000000     19.0922201000000
     H     15.8753160000000     15.8753160000000     20.2895443000000

K_POINTS { gamma }



