! Pwscf input file created with ciftopw.py ! Compound: K6Fe2O5 &control calculation = 'bands' prefix = 'K6Fe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5805727611211342 celldm(2) = 1.0000000000000000 celldm(3) = 0.9975436358297107 celldm(4) = 0.0283658723183108 celldm(5) = 0.0283658723183108 celldm(6) = -0.4697470080142588 nat = 13 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 0.01063108 0.01063108 0.00030082 1.0 0.02126216 0.02126216 0.00060164 1.0 0.03189324 0.03189324 0.00090246 1.0 0.04252433 0.04252433 0.00120328 1.0 0.05315541 0.05315541 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