&control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='NiOHSCF',

pseudo_dir = './qe-7.1/pseudo/'
outdir = 'NiOHSCF'

 /
 &system
    ibrav=0
    nat= 5	
    ntyp= 3
    ecutwfc=130.0
    ecutrho=1040.0
    nspin=2
    input_dft='PBE'
    tot_magnetization=2
    starting_magnetization(1)=1
    starting_charge(1)=+2
    occupations='fixed'
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'local-TF'
    mixing_beta = 0.7
    conv_thr =  1.0d-5
 /
 
ATOMIC_SPECIES
 Ni 58.693  Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
 H   1.0079 H.pbe-rrkjus_psl.1.0.0.UPF
 O  15.999  O.pbe-n-kjpaw_psl.0.1.UPF
 

ATOMIC_POSITIONS crystal

Ni            0.0000000000        0.0000000000       -0.0000000000
H             0.3333260306        0.6666739694        0.5728267824
H             0.6666739694        0.3333260306        0.4271732176
O             0.3333740065        0.6666259935        0.7731479583
O             0.6666259935        0.3333740065        0.2268520417
*

HUBBARD (ortho-atomic)
U Ni-3d 1D-7
U Ni-4s 1D-7
U H-1s 1D-7
U O-2p 1D-7
V Ni-3d H-1s 1 2 1D-7
V Ni-3d H-1s 1 3 1D-7
V Ni-3d O-2p 1 4 1D-7
V Ni-3d O-2p 1 5 1D-7
V H-1s O-2p 2 4 1D-7
V H-1s O-2p 2 5 1D-7
V H-1s H-1s 2 3 1D-7
V O-2p O-2p 4 5 1D-7

K_POINTS automatic
  8 8 3 0 0 0  

CELL_PARAMETERS angstrom
   1.582744879  -2.740975812   0.000034978
   1.582744879   2.740975812  -0.000034978
  -0.000000000  -0.000060002   4.704753810
