! Pwscf input file created with ciftopw.py ! Compound: Al6Fe &control calculation = 'bands' prefix = 'Al6Fe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3276228284255591 celldm(2) = 1.0000000000000000 celldm(3) = 1.7804013194790744 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1350664464912756 nat = 14 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 326 0.00000000 0.00000000 0.00000000 1.0 0.01024425 0.01024425 0.00000000 1.0 0.02048850 0.02048850 0.00000000 1.0 0.03073276 0.03073276 0.00000000 1.0 0.04097701 0.04097701 0.00000000 1.0 0.05122126 0.05122126 0.00000000 1.0 0.06146551 0.06146551 0.00000000 1.0 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