! Pwscf input file created with ciftopw.py ! Compound: BaO2 &control calculation = 'bands' prefix = 'BaO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.5646152132020585 celldm(2) = 1.0000000000000002 celldm(3) = 0.8758018805689042 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3723183636929224 nat = 3 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 558 0.00000000 0.00000000 0.00000000 1.0 0.00617537 0.00617537 0.00000000 1.0 0.01235074 0.01235074 0.00000000 1.0 0.01852612 0.01852612 0.00000000 1.0 0.02470149 0.02470149 0.00000000 1.0 0.03087686 0.03087686 0.00000000 1.0 0.03705223 0.03705223 0.00000000 1.0 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