! 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) = 6.0235922961020130 celldm(2) = 1.0000000000000000 celldm(3) = 3.7903742944011718 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6754761821983049 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 484 0.00000000 0.00000000 0.00000000 1.0 0.00403274 0.00403274 0.00000000 1.0 0.00806548 0.00806548 0.00000000 1.0 0.01209821 0.01209821 0.00000000 1.0 0.01613095 0.01613095 0.00000000 1.0 0.02016369 0.02016369 0.00000000 1.0 0.02419643 0.02419643 0.00000000 1.0 0.02822917 0.02822917 0.00000000 1.0 0.03226191 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