&control calculation = 'scf' restart_mode= 'from_scratch', prefix='Fe', tstress = .true. tprnfor = .true. pseudo_dir = './', outdir='./work' wf_collect = .true. disk_io='low' / &system ibrav = 3, celldm(1) = 5.42 nat = 1, ntyp = 1, ecutwfc = 50 ecutrho = 500 occupations = 'smearing' smearing = 'm-p' degauss = 0.01 nspin = 2 starting_magnetization(1) = 1.0 / &electrons mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Fe 1 Fe.pbe-spn-rrkjus_psl.0.2.1.UPF ATOMIC_POSITIONS {crystal} Fe 0.0 0.0 0.0 K_POINTS {automatic} 16 16 16 0 0 0