&control calculation='scf', prefix='FeO', pseudo_dir = './', outdir='./tmp/' / &system ibrav=0, celldm(1)=8.19, nat=4, ntyp= 3, ecutwfc = 30.0, ecutrho = 240.0, occupations='smearing', smearing='mp', degauss=0.02, nspin=2, starting_magnetization(2)= 0.5, starting_magnetization(3)=-0.5, lda_plus_u = .true., Hubbard_U(2) = 4.0, Hubbard_U(3) = 4.0, starting_ns_eigenvalue(3,2,2)=1.0, starting_ns_eigenvalue(3,1,3)=1.0, / &electrons / CELL_PARAMETERS 0.50 0.50 1.00 0.50 1.00 0.50 1.00 0.50 0.50 ATOMIC_SPECIES O 16.00 O.pbe-rrkjus.UPF Fe1 55.85 Fe.pbe-nd-rrkjus.UPF Fe2 55.85 Fe.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS crystal O 0.25 0.25 0.25 O 0.75 0.75 0.75 Fe1 0.0 0.0 0.0 Fe2 0.5 0.5 0.5 K_POINTS automatic 4 4 4 1 1 1