! Pwscf input file created with ciftopw.py ! Compound: Bi(PdO2)2 &control calculation = 'bands' prefix = 'BixPdO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8400729852204787 celldm(2) = 1.0503807318978025 celldm(3) = 1.1176154747294433 celldm(4) = -0.4126434385075751 celldm(5) = -0.1029661436131211 celldm(6) = -0.3671506913565978 nat = 14 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 248 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48484848 0.00000000 1.0 0.00000000 -0.46969697 0.00000000 1.0 0.00000000 -0.45454545 -0.00000000 1.0 0.00000000 -0.43939394 -0.00000000 1.0 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