&control calculation='scf' restart_mode='from_scratch', / &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) = 90.0 angle2(1) = 0.0 constrained_magnetization='atomic direction' lambda = 1 / &electrons mixing_beta = 0.2 / ATOMIC_SPECIES Fe 55.847 Fe.pz-nd-rrkjus.UPF ATOMIC_POSITIONS (alat) Fe 0.0 0.0 0.0 K_POINTS 11 0.0625000 0.0625000 0.0625000 1.00 0.0625000 0.0625000 0.1875000 3.00 0.0625000 0.0625000 0.3125000 3.00 0.0625000 0.0625000 0.4375000 3.00 0.0625000 0.0625000 0.5625000 3.00 0.0625000 0.0625000 0.6875000 3.00 0.0625000 0.0625000 0.8125000 3.00 0.0625000 0.0625000 0.9375000 3.00 0.0625000 0.1875000 0.1875000 3.00 0.0625000 0.1875000 0.3125000 6.00 0.0625000 0.1875000 0.4375000 6.00