! Pwscf input file created with ciftopw.py ! Compound: SrIn2Ir &control calculation = 'bands' prefix = 'SrIn2Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1989341402649316 celldm(2) = 1.0000000000000002 celldm(3) = 1.3475703633164668 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7308134887809112 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 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.00687813 0.00687813 0.00000000 1.0 0.01375626 0.01375626 0.00000000 1.0 0.02063439 0.02063439 0.00000000 1.0 0.02751252 0.02751252 0.00000000 1.0 0.03439065 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