! Pwscf input file created with ciftopw.py ! Compound: Sr4PdO6 &control calculation = 'bands' prefix = 'Sr4PdO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8769719717251991 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0105634957329493 celldm(5) = -0.0105634957329493 celldm(6) = -0.0105634957329493 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 259 0.00000000 0.00000000 0.00000000 1.0 0.01236934 -0.01263066 0.01236934 1.0 0.02473867 -0.02526133 0.02473867 1.0 0.03710801 -0.03789199 0.03710801 1.0 0.04947735 -0.05052265 0.04947735 1.0 0.06184668 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