! Pwscf input file created with ciftopw.py ! Compound: Rb9O2 &control calculation = 'bands' prefix = 'Rb9O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 26.4996275437469997 celldm(2) = 0.5955216430150467 celldm(3) = 0.8332739071525351 celldm(4) = 0.2505489738797784 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 2 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 141 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 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