! Pwscf input file created with ciftopw.py ! Compound: Rb4PbBr6 &control calculation = 'bands' prefix = 'Rb4PbBr6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8666705880908090 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0062536388010814 celldm(5) = 0.0062536388010814 celldm(6) = 0.0062536388010814 nat = 22 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 259.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-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 147 0.00000000 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.14705882 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0.33127454 1.0 0.50437494 0.35197920 0.35197920 1.0 0.50463229 0.37268385 0.37268385 1.0 0.50488964 0.39338851 0.39338851 1.0 0.50514699 0.41409317 0.41409317 1.0 0.50540434 0.43479783 0.43479783 1.0 0.50566169 0.45550249 0.45550249 1.0 0.50591904 0.47620715 0.47620715 1.0 0.50617639 0.49691181 0.49691181 1.0