&control calculation = 'scf' pseudo_dir = './', outdir='./tmp/', / &system ibrav= 3, celldm(1) =5.42, nat= 1, ntyp= 1, noncolin=.true. lspinorb=.true. starting_magnetization(1)=0.5, occupations='smearing', smearing='mp', degauss=0.04, ecutwfc =40.0, ecutrho =320.0, / &electrons / ATOMIC_SPECIES Fe 0.0 Fe.rel-pbe-kjpaw.UPF ATOMIC_POSITIONS Fe 0.0000000 0.00000000 0.0 K_POINTS AUTOMATIC 8 8 8 1 1 1