! Pwscf input file created with ciftopw.py ! Compound: Sc3IrC4 &control calculation = 'bands' prefix = 'Sc3IrC4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7187291814053189 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8727655750720014 celldm(5) = -0.7811526462756926 celldm(6) = 0.6539182213476942 nat = 8 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 C 12.0107 C.rel-pbe-n-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 407 0.00000000 0.00000000 0.00000000 1.0 -0.00538465 0.00538465 0.00538465 1.0 -0.01076929 0.01076929 0.01076929 1.0 -0.01615394 0.01615394 0.01615394 1.0 -0.02153858 0.02153858 0.02153858 1.0 -0.02692323 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