! Pwscf input file created with ciftopw.py ! Compound: Ca4PdO6 &control calculation = 'bands' prefix = 'Ca4PdO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3527591797345053 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0097092931899592 celldm(5) = -0.0097092931899592 celldm(6) = -0.0097092931899592 nat = 22 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 Ca 40.0780 Ca.rel-pbe-spn-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 269 0.00000000 0.00000000 0.00000000 1.0 0.01179029 -0.01201924 0.01179029 1.0 0.02358057 -0.02403847 0.02358057 1.0 0.03537086 -0.03605771 0.03537086 1.0 0.04716115 -0.04807695 0.04716115 1.0 0.05895143 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