! Pwscf input file created with ciftopw.py ! Compound: Al6Ru &control calculation = 'bands' prefix = 'Al6Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4037825509944959 celldm(2) = 1.0000000000000002 celldm(3) = 1.8006466687858242 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1321849836153388 nat = 14 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01027032 0.01027032 0.00000000 1.0 0.02054065 0.02054065 0.00000000 1.0 0.03081097 0.03081097 0.00000000 1.0 0.04108130 0.04108130 0.00000000 1.0 0.05135162 0.05135162 0.00000000 1.0 0.06162195 0.06162195 0.00000000 1.0 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