! Pwscf input file created with ciftopw.py ! Compound: Fe &control calculation = 'bands' prefix = 'Fe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5059916283080010 celldm(2) = 1.0000000000000000 celldm(3) = 0.9652567975830814 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 1 ntyp = 1 ecutwfc = 46.00000000 ecutrho = 238.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 404 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01250000 0.00000000 1.0 0.00000000 0.02500000 0.00000000 1.0 0.00000000 0.03750000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.07500000 0.00000000 1.0 0.00000000 0.08750000 0.00000000 1.0 0.00000000 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