! Pwscf input file created with ciftopw.py ! Compound: NaIn2Au &control calculation = 'bands' prefix = 'NaIn2Au' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6707741585449583 celldm(2) = 1.0000000000000000 celldm(3) = 1.3935496700146330 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6849934939221722 nat = 8 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 330 0.00000000 0.00000000 0.00000000 1.0 0.00706517 0.00706517 0.00000000 1.0 0.01413034 0.01413034 0.00000000 1.0 0.02119550 0.02119550 0.00000000 1.0 0.02826067 0.02826067 0.00000000 1.0 0.03532584 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