! Pwscf input file created with ciftopw.py ! Compound: O2 &control calculation = 'bands' prefix = 'O2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.2808128186779157 celldm(2) = 1.0000000000000000 celldm(3) = 2.8320056003594822 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 1 ntyp = 1 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 ATOMIC_POSITIONS crystal K_POINTS crystal 457 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00877193 0.00000000 1.0 0.00000000 0.01754386 0.00000000 1.0 0.00000000 0.02631579 0.00000000 1.0 0.00000000 0.03508772 0.00000000 1.0 0.00000000 0.04385965 0.00000000 1.0 0.00000000 0.05263158 0.00000000 1.0 0.00000000 0.06140351 0.00000000 1.0 0.00000000 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