! Pwscf input file created with ciftopw.py ! Compound: RbSbO2 &control calculation = 'bands' prefix = 'RbSbO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2787805708049653 celldm(2) = 1.0000000000000000 celldm(3) = 0.9371239501754443 celldm(4) = 0.3684436827708498 celldm(5) = 0.3684436827708498 celldm(6) = -0.1026164812423427 nat = 8 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-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 320 0.00000000 0.00000000 0.00000000 1.0 0.01193334 0.01193334 0.00412031 1.0 0.02386668 0.02386668 0.00824062 1.0 0.03580001 0.03580001 0.01236094 1.0 0.04773335 0.04773335 0.01648125 1.0 0.05966669 0.05966669 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