! Pwscf input file created with ciftopw.py ! Compound: AlCu3 &control calculation = 'bands' prefix = 'AlCu3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7769055173849875 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000001 nat = 4 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 363 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00925926 1.0 0.01851852 0.00000000 0.01851852 1.0 0.02777778 0.00000000 0.02777778 1.0 0.03703704 0.00000000 0.03703704 1.0 0.04629630 0.00000000 0.04629630 1.0 0.05555556 0.00000000 0.05555556 1.0 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