! Pwscf input file created with ciftopw.py ! Compound: Rb2O2 &control calculation = 'bands' prefix = 'Rb2O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6125735541102433 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6589691345383831 celldm(5) = -0.3082863757467790 celldm(6) = -0.0327444897148378 nat = 4 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 388 0.00000000 0.00000000 0.00000000 1.0 -0.00663027 0.00663027 0.00663027 1.0 -0.01326055 0.01326055 0.01326055 1.0 -0.01989082 0.01989082 0.01989082 1.0 -0.02652109 0.02652109 0.02652109 1.0 -0.03315137 0.03315137 0.03315137 1.0 -0.03978164 0.03978164 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