&control calculation='scf' restart_mode='from_scratch', pseudo_dir = '../../pseudo/', outdir='./' prefix='Fe' / &system ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1, ecutwfc =120.0 lspinorb=.true., noncolin=.true., starting_magnetization(1) = -1 occupations='smearing', smearing='cold', degauss=0.02 / &electrons startingwfc='random' diagonalization='cg' conv_thr=1.0e-8 / ATOMIC_SPECIES Fe 55.85 Fe.jry.pbe.UPF ATOMIC_POSITIONS Fe 0.0 0.0 0.0 K_POINTS (automatic) 16 16 16 0 0 0