&control calculation = 'nscf' restart_mode= 'from_scratch', prefix='Fe', tstress = .true. tprnfor = .true. pseudo_dir = './', outdir='./work' wf_collect = .true. disk_io='low' verbosity = 'high' / &system nosym = .true. nbnd = 68 ibrav = 3, celldm(1) = 5.42 nat = 1, ntyp = 1, ecutwfc = 50 ecutrho = 500 occupations = 'smearing' smearing = 'm-p' degauss = 0.02 lspinorb = .true. noncolin = .true. starting_magnetization(1) = 1.0 / &electrons diago_full_acc = .true. mixing_beta = 0.1 conv_thr = 1.0d-8 / ATOMIC_SPECIES Fe 1 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF ATOMIC_POSITIONS {crystal} Fe 0.0 0.0 0.0 K_POINTS {crystal} 64 0.0000000000 0.0000000000 0.0000000000 0.0156250000 0.0000000000 0.0000000000 0.2500000000 0.0156250000 0.0000000000 0.0000000000 0.5000000000 0.0156250000 0.0000000000 0.0000000000 0.7500000000 0.0156250000 0.0000000000 0.2500000000 0.0000000000 0.0156250000 0.0000000000 0.2500000000 0.2500000000 0.0156250000 0.0000000000 0.2500000000 0.5000000000 0.0156250000 0.0000000000 0.2500000000 0.7500000000 0.0156250000 0.0000000000 0.5000000000 0.0000000000 0.0156250000 0.0000000000 0.5000000000 0.2500000000 0.0156250000 0.0000000000 0.5000000000 0.5000000000 0.0156250000 0.0000000000 0.5000000000 0.7500000000 0.0156250000 0.0000000000 0.7500000000 0.0000000000 0.0156250000 0.0000000000 0.7500000000 0.2500000000 0.0156250000 0.0000000000 0.7500000000 0.5000000000 0.0156250000 0.0000000000 0.7500000000 0.7500000000 0.0156250000 0.2500000000 0.0000000000 0.0000000000 0.0156250000 0.2500000000 0.0000000000 0.2500000000 0.0156250000 0.2500000000 0.0000000000 0.5000000000 0.0156250000 0.2500000000 0.0000000000 0.7500000000 0.0156250000 0.2500000000 0.2500000000 0.0000000000 0.0156250000 0.2500000000 0.2500000000 0.2500000000 0.0156250000 0.2500000000 0.2500000000 0.5000000000 0.0156250000 0.2500000000 0.2500000000 0.7500000000 0.0156250000 0.2500000000 0.5000000000 0.0000000000 0.0156250000 0.2500000000 0.5000000000 0.2500000000 0.0156250000 0.2500000000 0.5000000000 0.5000000000 0.0156250000 0.2500000000 0.5000000000 0.7500000000 0.0156250000 0.2500000000 0.7500000000 0.0000000000 0.0156250000 0.2500000000 0.7500000000 0.2500000000 0.0156250000 0.2500000000 0.7500000000 0.5000000000 0.0156250000 0.2500000000 0.7500000000 0.7500000000 0.0156250000 0.5000000000 0.0000000000 0.0000000000 0.0156250000 0.5000000000 0.0000000000 0.2500000000 0.0156250000 0.5000000000 0.0000000000 0.5000000000 0.0156250000 0.5000000000 0.0000000000 0.7500000000 0.0156250000 0.5000000000 0.2500000000 0.0000000000 0.0156250000 0.5000000000 0.2500000000 0.2500000000 0.0156250000 0.5000000000 0.2500000000 0.5000000000 0.0156250000 0.5000000000 0.2500000000 0.7500000000 0.0156250000 0.5000000000 0.5000000000 0.0000000000 0.0156250000 0.5000000000 0.5000000000 0.2500000000 0.0156250000 0.5000000000 0.5000000000 0.5000000000 0.0156250000 0.5000000000 0.5000000000 0.7500000000 0.0156250000 0.5000000000 0.7500000000 0.0000000000 0.0156250000 0.5000000000 0.7500000000 0.2500000000 0.0156250000 0.5000000000 0.7500000000 0.5000000000 0.0156250000 0.5000000000 0.7500000000 0.7500000000 0.0156250000 0.7500000000 0.0000000000 0.0000000000 0.0156250000 0.7500000000 0.0000000000 0.2500000000 0.0156250000 0.7500000000 0.0000000000 0.5000000000 0.0156250000 0.7500000000 0.0000000000 0.7500000000 0.0156250000 0.7500000000 0.2500000000 0.0000000000 0.0156250000 0.7500000000 0.2500000000 0.2500000000 0.0156250000 0.7500000000 0.2500000000 0.5000000000 0.0156250000 0.7500000000 0.2500000000 0.7500000000 0.0156250000 0.7500000000 0.5000000000 0.0000000000 0.0156250000 0.7500000000 0.5000000000 0.2500000000 0.0156250000 0.7500000000 0.5000000000 0.5000000000 0.0156250000 0.7500000000 0.5000000000 0.7500000000 0.0156250000 0.7500000000 0.7500000000 0.0000000000 0.0156250000 0.7500000000 0.7500000000 0.2500000000 0.0156250000 0.7500000000 0.7500000000 0.5000000000 0.0156250000 0.7500000000 0.7500000000 0.7500000000 0.0156250000