! Pwscf input file created with pymatgen.py ! Compound: FeO &control calculation = 'bands' prefix = 'FeO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.7938998822740002 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5099425034153552 celldm(5) = 0.5099425034153552 celldm(6) = 0.5099425034153552 nat = 2 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-08 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 463 0.00000000 0.00000000 0.00000000 1.0 0.00781250 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.02343750 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.03906250 0.00000000 -0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 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