! Pwscf input file created with ciftopw.py ! Compound: Al2Ru &control calculation = 'bands' prefix = 'Al2Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2326934572012878 celldm(2) = 0.8383057957350143 celldm(3) = 0.7822062899477716 celldm(4) = 0.2398885325746582 celldm(5) = 0.5811063427600681 celldm(6) = 0.6506634766687760 nat = 6 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 429 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.01250000 1.0 0.02500000 0.00000000 0.02500000 1.0 0.03750000 0.00000000 0.03750000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.06250000 0.00000000 0.06250000 1.0 0.07500000 0.00000000 0.07500000 1.0 0.08750000 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