&control calculation='scf' / &system ibrav = 3, celldm(1) =5.217, nat= 1, ntyp= 1, ecutwfc = 25.0,ecutrho = 200.0, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 noncolin = .true. starting_magnetization(1) = 0.5 angle1(1) = 45.0 angle2(1) = 53.0 constrained_magnetization='total' fixed_magnetization(1)=0.3, fixed_magnetization(2)=0.4, fixed_magnetization(3)=0.5, lambda = 0.5 / &electrons conv_thr = 1.0e-9 mixing_beta = 0.3 / ATOMIC_SPECIES Fe 55.847 Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS (alat) Fe 0.0 0.0 0.0 K_POINTS AUTOMATIC 4 4 4 1 1 1