&control calculation = 'scf' tstress=.true. tprnfor=.true. / &system ibrav= 0, celldm(1)=8.19, nat= 4, ntyp= 3, ecutwfc = 30.0, ecutrho = 240.0, nbnd=20, starting_magnetization(1)= 0.0, starting_magnetization(2)= 0.5, starting_magnetization(3)=-0.5, occupations='smearing', smearing='gauss', degauss=0.01, nspin=2, lda_plus_u=.true. Hubbard_U(2)=4.3, Hubbard_U(3)=4.3, / &electrons mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-6 mixing_fixed_ns = 0 / CELL_PARAMETERS 0.50 0.50 1.00 0.50 1.00 0.50 1.00 0.50 0.50 ATOMIC_SPECIES O1 1. O.pz-rrkjus.UPF Fe1 1. Fe.pz-nd-rrkjus.UPF Fe2 1. Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS {crystal} O1 0.25 0.25 0.25 O1 0.75 0.75 0.75 Fe1 0.05 0.05 0.05 Fe2 0.45 0.45 0.45 K_POINTS {gamma}