&control calculation='nscf' / &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. nbnd=16 / &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 {automatic} 6 6 6 1 1 1