! Pwscf input file created with ciftopw.py ! Compound: InBr3 &control calculation = 'bands' prefix = 'InBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6654715810184211 celldm(2) = 1.0000000000000000 celldm(3) = 0.9896633066408971 celldm(4) = 0.1613353487606958 celldm(5) = 0.1613353487606958 celldm(6) = -0.5083617994719867 nat = 8 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 272 0.00000000 0.00000000 0.00000000 1.0 0.01004501 0.01004501 0.00160386 1.0 0.02009003 0.02009003 0.00320773 1.0 0.03013504 0.03013504 0.00481159 1.0 0.04018006 0.04018006 0.00641546 1.0 0.05022507 0.05022507 0.00801932 1.0 0.06027008 0.06027008 0.00962318 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