! Pwscf input file created with ciftopw.py ! Compound: BaIn2Ir &control calculation = 'bands' prefix = 'BaIn2Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6567398773770243 celldm(2) = 1.0000000000000002 celldm(3) = 1.3066424773619716 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7417686722484469 nat = 8 ntyp = 3 ecutwfc = 57.00000000 ecutrho = 320.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.00700157 0.00700157 0.00000000 1.0 0.01400315 0.01400315 0.00000000 1.0 0.02100472 0.02100472 0.00000000 1.0 0.02800630 0.02800630 0.00000000 1.0 0.03500787 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