! 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) = 5.7113831806334368 celldm(2) = 1.0000000000000000 celldm(3) = 1.5125653395201084 celldm(4) = 0.2792823824860768 celldm(5) = 0.2792823824860768 celldm(6) = -0.0012142547682789 nat = 2 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 523 0.00000000 0.00000000 0.00000000 1.0 0.00657097 0.00657097 0.00277579 1.0 0.01314194 0.01314194 0.00555159 1.0 0.01971291 0.01971291 0.00832738 1.0 0.02628387 0.02628387 0.01110317 1.0 0.03285484 0.03285484 0.01387896 1.0 0.03942581 0.03942581 0.01665476 1.0 0.04599678 0.04599678 0.01943055 1.0 0.05256775 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