! Pwscf input file created with ciftopw.py ! Compound: Al2CuIr &control calculation = 'bands' prefix = 'Al2CuIr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0420020434716442 celldm(2) = 1.0000000000000000 celldm(3) = 1.0836620994150408 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4398184825311201 nat = 8 ntyp = 3 ecutwfc = 57.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 386 0.00000000 0.00000000 0.00000000 1.0 0.00789241 0.00789241 0.00000000 1.0 0.01578482 0.01578482 0.00000000 1.0 0.02367723 0.02367723 0.00000000 1.0 0.03156964 0.03156964 0.00000000 1.0 0.03946205 0.03946205 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