! Pwscf input file created with pymatgen.py ! Compound: K2O2 &control calculation = 'bands' prefix = 'K2O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1885565241784128 celldm(2) = 1.0000000000000000 celldm(3) = 1.3082084203757789 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0330067859766174 nat = 8 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 360 0.00000000 0.00000000 0.00000000 1.0 0.01075609 0.01075609 0.00000000 1.0 0.02151217 0.02151217 0.00000000 1.0 0.03226826 0.03226826 0.00000000 1.0 0.04302435 0.04302435 0.00000000 1.0 0.05378044 0.05378044 0.00000000 1.0 0.06453652 0.06453652 0.00000000 1.0 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