! Pwscf input file created with ciftopw.py ! Compound: Mg5In2 &control calculation = 'bands' prefix = 'Mg5In2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2279662289116615 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7402109847968632 celldm(5) = -0.6327218313464096 celldm(6) = 0.3729328161432728 nat = 14 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 -0.00959050 0.00959050 0.00959050 1.0 -0.01918100 0.01918100 0.01918100 1.0 -0.02877150 0.02877150 0.02877150 1.0 -0.03836200 0.03836200 0.03836200 1.0 -0.04795250 0.04795250 0.04795250 1.0 -0.05754300 0.05754300 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