! Pwscf input file created with ciftopw.py ! Compound: CuAu &control calculation = 'bands' prefix = 'CuAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.3115462940902614 celldm(2) = 1.0000000000000000 celldm(3) = 1.3110382332943034 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 46.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-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 522 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00892857 0.00000000 1.0 0.00000000 0.01785714 0.00000000 1.0 0.00000000 0.02678571 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.04464286 0.00000000 1.0 0.00000000 0.05357143 0.00000000 1.0 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