! Pwscf input file created with ciftopw.py ! Compound: Ba(RhPb2)3 &control calculation = 'bands' prefix = 'BaxRhPb2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.6814457921093684 celldm(2) = 1.0000000000000002 celldm(3) = 0.3186437980443061 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8322164518307155 nat = 20 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.00000000 0.00000000 0.00000000 1.0 0.01299493 0.01299493 0.00000000 1.0 0.02598986 0.02598986 0.00000000 1.0 0.03898479 0.03898479 0.00000000 1.0 0.05197972 0.05197972 0.00000000 1.0 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