! Pwscf input file created with ciftopw.py ! Compound: InBr &control calculation = 'bands' prefix = 'InBr' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4422241269317642 celldm(2) = 1.0000000000000002 celldm(3) = 0.7183927758239314 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7705746763189021 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 370 0.00000000 0.00000000 0.00000000 1.0 0.00705985 0.00705985 0.00000000 1.0 0.01411971 0.01411971 0.00000000 1.0 0.02117956 0.02117956 0.00000000 1.0 0.02823942 0.02823942 0.00000000 1.0 0.03529927 0.03529927 0.00000000 1.0 0.04235913 0.04235913 0.00000000 1.0 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