! Pwscf input file created with ciftopw.py ! Compound: Cr2B2Ir &control calculation = 'bands' prefix = 'Cr2B2Ir' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8152786202493907 celldm(2) = 1.0000000000000000 celldm(3) = 2.5483141292395097 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8329295991660296 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF B 10.8110 B.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 370 0.00000000 0.00000000 0.00000000 1.0 0.00470323 0.00470323 0.00000000 1.0 0.00940646 0.00940646 0.00000000 1.0 0.01410969 0.01410969 0.00000000 1.0 0.01881292 0.01881292 0.00000000 1.0 0.02351615 0.02351615 0.00000000 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