! Pwscf input file created with ciftopw.py ! Compound: Rb4Br2O &control calculation = 'bands' prefix = 'Rb4Br2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8485788106116416 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8338896754732442 celldm(5) = -0.8338896754732442 celldm(6) = 0.6677793509464883 nat = 7 ntyp = 3 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01219512 1.0 0.00000000 0.00000000 0.02439024 1.0 0.00000000 0.00000000 0.03658537 1.0 0.00000000 0.00000000 0.04878049 1.0 0.00000000 0.00000000 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