! 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) = 4.7230853567531321 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 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 514 0.00000000 0.00000000 0.00000000 1.0 0.00458716 -0.00458716 0.00458716 1.0 0.00917431 -0.00917431 0.00917431 1.0 0.01376147 -0.01376147 0.01376147 1.0 0.01834862 -0.01834862 0.01834862 1.0 0.02293578 -0.02293578 0.02293578 1.0 0.02752294 -0.02752294 0.02752294 1.0 0.03211009 -0.03211009 0.03211009 1.0 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