! Pwscf input file created with ciftopw.py ! Compound: FeO2 &control calculation = 'bands' prefix = 'FeO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0677759617294384 celldm(2) = 1.0000000000000000 celldm(3) = 0.6060138670640299 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8851962560904738 nat = 6 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 464 0.00000000 0.00000000 0.00000000 1.0 0.00482226 0.00482226 0.00000000 1.0 0.00964452 0.00964452 0.00000000 1.0 0.01446678 0.01446678 0.00000000 1.0 0.01928905 0.01928905 0.00000000 1.0 0.02411131 0.02411131 0.00000000 1.0 0.02893357 0.02893357 0.00000000 1.0 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