! Pwscf input file created with pymatgen.py ! Compound: FeBiO3 &control calculation = 'bands' prefix = 'FeBiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5426027014054924 celldm(2) = 1.0002877536595922 celldm(3) = 1.0094632372737056 celldm(4) = -0.0003273008343050 celldm(5) = -0.4943622838782000 celldm(6) = -0.4995599616993871 nat = 10 ntyp = 3 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 Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 283 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48571429 0.00000000 1.0 0.00000000 -0.47142857 0.00000000 1.0 0.00000000 -0.45714286 0.00000000 1.0 0.00000000 -0.44285714 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 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