! Pwscf input file created with ciftopw.py ! Compound: ScB2Ir3 &control calculation = 'bands' prefix = 'ScB2Ir3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1403911977442966 celldm(2) = 1.0000000000000002 celldm(3) = 0.5706230524523705 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5041033712994477 nat = 6 ntyp = 3 ecutwfc = 57.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 448 0.00000000 0.00000000 0.00000000 1.0 0.00831060 0.00831060 0.00000000 1.0 0.01662120 0.01662120 0.00000000 1.0 0.02493180 0.02493180 0.00000000 1.0 0.03324240 0.03324240 0.00000000 1.0 0.04155300 0.04155300 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