! Pwscf input file created with ciftopw.py ! Compound: AlCu &control calculation = 'bands' prefix = 'AlCu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0415471847926092 celldm(2) = 1.0000000000000000 celldm(3) = 1.0848834922521622 celldm(4) = 0.5423733748407435 celldm(5) = 0.5423733748407435 celldm(6) = 0.7924945940852325 nat = 10 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 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