! 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) = 9.0869904343657630 celldm(2) = 1.0000000000000000 celldm(3) = 0.7648750417141944 celldm(4) = 0.3603751956815529 celldm(5) = 0.3603751956815529 celldm(6) = 0.3324988650865686 nat = 8 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 343 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.01111111 0.00000000 1.0 0.02222222 0.02222222 0.00000000 1.0 0.03333333 0.03333333 0.00000000 1.0 0.04444444 0.04444444 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.06666667 0.06666667 0.00000000 1.0 0.07777778 0.07777778 0.00000000 1.0 0.08888889 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