! Pwscf input file created with ciftopw.py ! Compound: K3InAu5 &control calculation = 'bands' prefix = 'K3InAu5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.8972234957335559 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.8735338247846609 celldm(5) = -0.7044210061257292 celldm(6) = 0.5779548309103901 nat = 18 ntyp = 3 ecutwfc = 42.00000000 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 K 39.0983 K.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 245 0.00000000 0.00000000 0.00000000 1.0 -0.00871085 0.00871085 0.00871085 1.0 -0.01742170 0.01742170 0.01742170 1.0 -0.02613256 0.02613256 0.02613256 1.0 -0.03484341 0.03484341 0.03484341 1.0 -0.04355426 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