! Pwscf input file created with ciftopw.py ! Compound: Al5Fe &control calculation = 'bands' prefix = 'Al5Fe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4377654262460897 celldm(2) = 1.0000000000000000 celldm(3) = 0.8446512232470632 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1749565932873668 nat = 12 ntyp = 2 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.01013209 0.01013209 0.00000000 1.0 0.02026417 0.02026417 0.00000000 1.0 0.03039626 0.03039626 0.00000000 1.0 0.04052835 0.04052835 0.00000000 1.0 0.05066043 0.05066043 0.00000000 1.0 0.06079252 0.06079252 0.00000000 1.0 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