 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      prefix = 'NiFeNiO4_vc' ,
                   verbosity = 'high' ,
               etot_conv_thr = 1.0D-8 ,
               forc_conv_thr = 1.0D-4 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                    dipfield = .false. ,
                       nstep = 400 ,
 !                max_seconds = 171000 , !47h30
                 max_seconds = 258600,  !71h50
 /
&SYSTEM
                      ibrav = 1,
                          A = 8.3629,
                        nat = 56 ,
                       ntyp = 4,
                    ecutwfc = 40.0 , !J. Chem. Phys. 138, 194709
                    ecutrho = 320.0 ,!J. Chem. Phys. 138, 194709
                  input_dft = 'PBE' ,
                occupations = 'smearing' ,
                    degauss = 0.02 ,
                   smearing = 'gaussian' ,
                      nspin = 2 ,
    starting_magnetization(1) = 1.0,
    starting_magnetization(2) = 1.0,
    starting_magnetization(3) = 1.0,
                  lda_plus_u = .true. ,
             lda_plus_u_kind = 0 , !type 1 not implemented, ignores J
                Hubbard_U(1) = 6.2,
                Hubbard_U(1) = 6.2,
                Hubbard_U(3) = 4.2,
               Hubbard_J0(1) = 0.0, !Is ignored!
               Hubbard_J0(2) = 0.0, !Is ignored!
                    vdw_corr = Grimme-D2, ! DFT-D2 dispersion correction
/
&ELECTRONS
           electron_maxstep = 800,
              conv_thr_init = 1e-4 ,
                   conv_thr = 1e-9 ,
                startingpot = 'atomic' ,
                startingwfc = 'random' ,
               adaptive_thr = .true. ,
                mixing_beta = 0.14,
            diagonalization = 'cg' ,
/
&IONS
               ion_dynamics = 'bfgs' ,
           trust_radius_min =  1.D-5 ,
/
&CELL
              cell_dynamics = 'bfgs' ,
                cell_dofree = 'volume' ,
/
ATOMIC_SPECIES
  Ni   58.69340  ni_pbe_v1.4.uspp.F.UPF
 Ni1   58.69340  ni_pbe_v1.4.uspp.F.UPF
 Fe2   55.84500  Fe.pbe-sp-van_ak.UPF
   O   15.99990  O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
Ni 0.50000 0.50000 0.00000 1 1 1
Ni 0.25000 0.75000 0.75000 1 1 1
Ni 0.50000 0.00000 0.50000 1 1 1
Ni 0.25000 0.25000 0.25000 1 1 1
Ni 0.00000 0.50000 0.50000 1 1 1
Ni 0.75000 0.75000 0.25000 1 1 1
Ni 0.00000 0.00000 0.00000 1 1 1
Ni 0.75000 0.25000 0.75000 1 1 1
Ni1 0.12500 0.87500 0.37500 1 1 1
Ni1 0.87500 0.87500 0.62500 1 1 1
Fe2 0.12500 0.62500 0.12500 1 1 1
Fe2 0.37500 0.62500 0.37500 1 1 1
Ni1 0.12500 0.37500 0.87500 1 1 1
Ni1 0.87500 0.37500 0.12500 1 1 1
Fe2 0.12500 0.12500 0.62500 1 1 1
Fe2 0.37500 0.12500 0.87500 1 1 1
Ni1 0.62500 0.87500 0.87500 1 1 1
Ni1 0.37500 0.87500 0.12500 1 1 1
Fe2 0.62500 0.62500 0.62500 1 1 1
Fe2 0.87500 0.62500 0.87500 1 1 1
Ni1 0.62500 0.37500 0.37500 1 1 1
Ni1 0.37500 0.37500 0.62500 1 1 1
Fe2 0.62500 0.12500 0.12500 1 1 1
Fe2 0.87500 0.12500 0.37500 1 1 1
O 0.13542 0.63542 0.36458 1 1 1
O 0.36458 0.63542 0.13542 1 1 1
O 0.61458 0.38542 0.61458 1 1 1
O 0.61458 0.61458 0.38542 1 1 1
O 0.38542 0.61458 0.61458 1 1 1
O 0.13542 0.86458 0.13542 1 1 1
O 0.36458 0.86458 0.36458 1 1 1
O 0.38542 0.38542 0.38542 1 1 1
O 0.13542 0.13542 0.86458 1 1 1
O 0.36458 0.13542 0.63542 1 1 1
O 0.61458 0.88542 0.11458 1 1 1
O 0.61458 0.11458 0.88542 1 1 1
O 0.38542 0.11458 0.11458 1 1 1
O 0.13542 0.36458 0.63542 1 1 1
O 0.36458 0.36458 0.86458 1 1 1
O 0.38542 0.88542 0.88542 1 1 1
O 0.63542 0.63542 0.86458 1 1 1
O 0.86458 0.63542 0.63542 1 1 1
O 0.11458 0.38542 0.11458 1 1 1
O 0.11458 0.61458 0.88542 1 1 1
O 0.88542 0.61458 0.11458 1 1 1
O 0.63542 0.86458 0.63542 1 1 1
O 0.86458 0.86458 0.86458 1 1 1
O 0.88542 0.38542 0.88542 1 1 1
O 0.63542 0.13542 0.36458 1 1 1
O 0.86458 0.13542 0.13542 1 1 1
O 0.11458 0.88542 0.61458 1 1 1
O 0.11458 0.11458 0.38542 1 1 1
O 0.88542 0.11458 0.61458 1 1 1
O 0.63542 0.36458 0.13542 1 1 1
O 0.86458 0.36458 0.36458 1 1 1
O 0.88542 0.88542 0.38542 1 1 1
K_POINTS automatic
3 3 3 0 0 0 
