&control
calculation = 'scf'
prefix='NiO',
pseudo_dir='/home/poonam/Downloads/qe-6.5/pseduo'
verbosity='high'
/
&system
ibrav=0, celldm(1)=7.8828134,
nat=4, ntyp=3,
ecutwfc = 45.0,
ecutrho = 360
occupations='smearing',
degauss = 0.01
nspin=2,
starting_magnetization(1)= 0.5,
starting_magnetization(2)=-0.5,
lda_plus_u = .true.,
U_projection_type = 'ortho-atomic'
Hubbard_U(1) = 7.1,
Hubbard_U(2) = 7.1
/
&electrons
/
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_SPECIES
Ni1 1. Ni.pz-nd-rrkjus.UPF
Ni2 1. Ni.pz-nd-rrkjus.UPF
O 1. O.pz-rrkjus.UPF
ATOMIC_POSITIONS alat
Ni1 0.0000000 0.0000000 0.0000000
Ni2 0.0000000 0.0000000 1.0000000
O 0.5000000 0.5000000 0.5000000
O 1.5000000 1.5000000 1.5000000
K_POINTS automatic
8 8 8 0 0 0
