&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