&control
    calculation = 'vc-relax'
    restart_mode='from_scratch',
    prefix='NiOHOpthp',

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

 /
 &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'
    vdw_corr='dft-d3'
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'local-TF'
    mixing_beta = 0.7
    conv_thr =  1.0d-5
 /

&ions
ion_dynamics='sd'
/
&cell
cell_dynamics = 'bfgs'
 press = 1.D-3
/

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             0.3333340763        0.6666659237        0.5729387045
H             0.6666659237        0.3333340763        0.4270612955
O             0.3333303317        0.6666696683        0.7731996626
O             0.6666696683        0.3333303317        0.2268003374
*

HUBBARD (ortho-atomic)
U Ni-3d 7.0882
U H-1s 5.0803
U O-2p 7.9998
V Ni-3d H-1s 1 2 0.0307
V Ni-3d H-1s 1 3 0.407
V Ni-3d O-2p 1 4 0.2469
V Ni-3d O-2p 1 5 0.2469
V H-1s O-2p 2 4 0.6425
V H-1s O-2p 2 5 0.3699
V H-1s H-1s 2 3 0.8752
V O-2p O-2p 4 5 0.105

K_POINTS automatic
  8 8 3 0 0 0  

CELL_PARAMETERS angstrom
   1.582753870  -2.741449121  -0.000002994
   1.582753870   2.741449121   0.000002994
   0.000000000   0.000005194   4.705788063
