! 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) = 4.6340735969572400 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 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 599 0.00000000 0.00000000 0.00000000 1.0 0.00549451 0.00000000 0.00549451 1.0 0.01098901 0.00000000 0.01098901 1.0 0.01648352 0.00000000 0.01648352 1.0 0.02197802 0.00000000 0.02197802 1.0 0.02747253 0.00000000 0.02747253 1.0 0.03296703 0.00000000 0.03296703 1.0 0.03846154 0.00000000 0.03846154 1.0 0.04395604 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