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&control
calculation='scf',
pseudo_dir = '/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/pseudo/',
outdir='/Users/calandra/Pw/SVN_9_7_2015/espresso/XSpectra/examples/results/tmp/',
prefix='NiO',
/
&system
ibrav = 5 ,
celldm(1) =9.67155,
celldm(4)=0.8333333333,
nat = 4 ,
ntyp = 3 ,
nspin=2,
ecutwfc = 70.0,
starting_magnetization(1)=1.0,
starting_magnetization(2)=-1.0,
tot_magnetization = 0.0
nbnd=24,
lda_plus_u=.true.,
Hubbard_U(1)=7.6,
Hubbard_U(2)=7.6,
/
&electrons
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Ni 58.6934 Ni_PBE_TM_2pj.UPF
NiB 58.6934 Ni_PBE_TM_2pj.UPF
O 15.9994 O_PBE_TM.UPF
ATOMIC_POSITIONS crystal
Ni 0.0000000000 0.0000000000 0.0000000000
NiB -.5000000000 1.5000000000 -.5000000000
O 0.7500000000 -.2500000000 -.2500000000
O -.7500000000 0.2500000000 0.2500000000
K_POINTS automatic
1 1 1 0 0 0
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