! Pwscf input file created with ciftopw.py ! Compound: Ba3In2Br2O5 &control calculation = 'bands' prefix = 'Ba3In2Br2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.0824038161789069 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9486255912773524 celldm(5) = -0.9486255912773524 celldm(6) = 0.8972511825547049 nat = 12 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00943396 1.0 0.00000000 -0.00000000 0.01886792 1.0 0.00000000 -0.00000000 0.02830189 1.0 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