! Pwscf input file created with ciftopw.py ! Compound: Al4W &control calculation = 'bands' prefix = 'Al4W' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5144680046972709 celldm(2) = 1.0000000000000000 celldm(3) = 0.5629968439782157 celldm(4) = 0.0503649526983960 celldm(5) = 0.0503649526983960 celldm(6) = -0.8382200940520135 nat = 15 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 W 183.8400 W.rel-pbe-oncvpsp.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.00824249 0.00824249 0.00023372 1.0 0.01648498 0.01648498 0.00046744 1.0 0.02472748 0.02472748 0.00070116 1.0 0.03296997 0.03296997 0.00093487 1.0 0.04121246 0.04121246 0.00116859 1.0 0.04945495 0.04945495 0.00140231 1.0 0.05769745 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