! Pwscf input file created with ciftopw.py ! Compound: Cd4BiB3O10 &control calculation = 'bands' prefix = 'Cd4BiB3O10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8474531422027169 celldm(2) = 1.0000000000000000 celldm(3) = 0.3913614059387639 celldm(4) = 0.0789590500927397 celldm(5) = 0.0789590500927397 celldm(6) = -0.5929541927855985 nat = 18 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 291 0.00000000 0.00000000 0.00000000 1.0 0.01255529 0.01255529 0.00038798 1.0 0.02511058 0.02511058 0.00077596 1.0 0.03766587 0.03766587 0.00116393 1.0 0.05022116 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