 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      prefix = 'c00097' ,
                   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 = 8.4424268859 ,
                        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,
    starting_magnetization(4) = 0.0,
                  lda_plus_u = .true. ,
             lda_plus_u_kind = 0 , !type 1 not implemented, ignores J
                Hubbard_U(1) = 0.0,
                Hubbard_U(2) = 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-8 ,
                startingpot = 'atomic+random' ,
                startingwfc = 'random' ,
               adaptive_thr = .true. ,
                mixing_beta = 0.514,
            diagonalization = 'david' ,
/
&IONS
               ion_dynamics = 'bfgs' ,
           trust_radius_min =  1.D-5 ,
/
&CELL
              cell_dynamics = 'bfgs' ,
                cell_dofree = 'volume' ,
/
ATOMIC_SPECIES
  Zn   65.39000  Zn_pbe_v1.uspp.F.UPF
  Ni   58.69340  ni_pbe_v1.4.uspp.F.UPF
  Fe   55.84500  Fe.pbe-sp-van_ak.UPF
   O   15.99990  O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
Zn	0.125	0.125	0.125
Zn	0.625	0.125	0.625
Zn	0.125	0.625	0.625
Zn	0.625	0.625	0.125
Zn	0.875	0.375	0.375
Zn	0.875	0.875	0.875
Zn	0.375	0.375	0.875
Zn	0.375	0.875	0.375
Ni	0.500	0.500	0.500
Ni	0.250	0.750	0.000
Ni	0.250	0.000	0.750
Ni	0.500	0.000	0.000
Ni	0.250	0.250	0.500
Ni	0.250	0.500	0.250
Ni	0.500	0.250	0.250
Ni	0.500	0.750	0.750
Fe	0.750	0.000	0.250
Fe	0.000	0.250	0.750
Fe	0.750	0.250	0.000
Fe	0.000	0.750	0.250
Fe	0.750	0.500	0.750
Fe	0.750	0.750	0.500
Fe	0.000	0.500	0.000
Fe	0.000	0.000	0.500
O	0.262	0.262	0.262
O	0.488	0.988	0.762
O	0.988	0.762	0.488
O	0.762	0.488	0.988
O	0.012	0.512	0.238
O	0.738	0.738	0.738
O	0.512	0.238	0.012
O	0.238	0.012	0.512
O	0.512	0.012	0.238
O	0.012	0.238	0.512
O	0.238	0.512	0.012
O	0.988	0.488	0.762
O	0.488	0.762	0.988
O	0.762	0.988	0.488
O	0.262	0.762	0.762
O	0.488	0.488	0.262
O	0.988	0.262	0.988
O	0.012	0.012	0.738
O	0.738	0.238	0.238
O	0.512	0.738	0.512
O	0.512	0.512	0.738
O	0.012	0.738	0.012
O	0.988	0.988	0.262
O	0.488	0.262	0.488
O	0.762	0.262	0.762
O	0.262	0.488	0.488
O	0.238	0.738	0.238
O	0.738	0.012	0.012
O	0.738	0.512	0.512
O	0.262	0.988	0.988
O	0.762	0.762	0.262
O	0.238	0.238	0.738
K_POINTS automatic 
1 1 1 0 0 0
