! Pwscf input file created with ciftopw.py ! Compound: Ba2Cd3Bi4 &control calculation = 'bands' prefix = 'Ba2Cd3Bi4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6601668093507200 celldm(2) = 1.0000000000000002 celldm(3) = 0.9870140362041603 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7193931758183915 nat = 18 ntyp = 3 ecutwfc = 46.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.01077038 0.01077038 0.00000000 1.0 0.02154076 0.02154076 0.00000000 1.0 0.03231114 0.03231114 0.00000000 1.0 0.04308152 0.04308152 0.00000000 1.0 0.05385190 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