! Pwscf input file created with ciftopw.py ! Compound: AlAu2 &control calculation = 'bands' prefix = 'AlAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.0830279585909999 celldm(2) = 2.0860515688101895 celldm(3) = 2.7384280832556693 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 42.00000000 ecutrho = 424.00000000 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 376 0.00000000 0.00000000 0.00000000 1.0 0.01020408 -0.00000000 0.00000000 1.0 0.02040816 -0.00000000 0.00000000 1.0 0.03061224 -0.00000000 0.00000000 1.0 0.04081633 -0.00000000 0.00000000 1.0 0.05102041 -0.00000000 0.00000000 1.0 0.06122449 -0.00000000 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