! Pwscf input file created with ciftopw.py ! Compound: CaAu &control calculation = 'bands' prefix = 'CaAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1134987045802518 celldm(2) = 1.0000000000000002 celldm(3) = 0.7780975510529475 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7731829203461902 nat = 4 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 Ca 40.0780 Ca.rel-pbe-spn-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 402 0.00000000 0.00000000 0.00000000 1.0 0.00626620 0.00626620 0.00000000 1.0 0.01253239 0.01253239 0.00000000 1.0 0.01879859 0.01879859 0.00000000 1.0 0.02506478 0.02506478 0.00000000 1.0 0.03133098 0.03133098 0.00000000 1.0 0.03759717 0.03759717 0.00000000 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