! Pwscf input file created with ciftopw.py ! Compound: CaIn2Au &control calculation = 'bands' prefix = 'CaIn2Au' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0328701306087549 celldm(2) = 1.0000000000000000 celldm(3) = 1.3012080443152994 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6945171922237835 nat = 8 ntyp = 3 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 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 328 0.00000000 0.00000000 0.00000000 1.0 0.00719681 0.00719681 0.00000000 1.0 0.01439362 0.01439362 0.00000000 1.0 0.02159044 0.02159044 0.00000000 1.0 0.02878725 0.02878725 0.00000000 1.0 0.03598406 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