! Pwscf input file created with ciftopw.py ! Compound: Rb2PbO3 &control calculation = 'bands' prefix = 'Rb2PbO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4500635353484910 celldm(2) = 1.0000000000000002 celldm(3) = 0.9123763013439952 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3530780035834106 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-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 298 0.00000000 0.00000000 0.00000000 1.0 0.01192025 0.01192025 0.00000000 1.0 0.02384051 0.02384051 0.00000000 1.0 0.03576076 0.03576076 0.00000000 1.0 0.04768101 0.04768101 0.00000000 1.0 0.05960127 0.05960127 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