! Pwscf input file created with ciftopw.py ! Compound: K3FeO3 &control calculation = 'bands' prefix = 'K3FeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4856087020479620 celldm(2) = 1.0000000000000000 celldm(3) = 0.9860604406347914 celldm(4) = 0.1150095171152121 celldm(5) = 0.1150095171152121 celldm(6) = -0.4170726314968720 nat = 14 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-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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 266 0.00000000 0.00000000 0.00000000 1.0 0.01102625 0.01102625 0.00125045 1.0 0.02205250 0.02205250 0.00250089 1.0 0.03307876 0.03307876 0.00375134 1.0 0.04410501 0.04410501 0.00500179 1.0 0.05513126 0.05513126 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