! Pwscf input file created with ciftopw.py ! Compound: Hf2In5 &control calculation = 'bands' prefix = 'Hf2In5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.3642111818818989 celldm(2) = 1.0000000000000000 celldm(3) = 0.2982892720867368 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03125000 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.09375000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.15625000 0.00000000 1.0 0.00000000 0.18750000 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