! Pwscf input file created with ciftopw.py ! Compound: Rb4Fe2O5 &control calculation = 'bands' prefix = 'Rb4Fe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8492413607698950 celldm(2) = 1.0000000000000000 celldm(3) = 0.7678860026141642 celldm(4) = 0.0956925978753349 celldm(5) = 0.0956925978753349 celldm(6) = -0.7163436558126409 nat = 22 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 0.00000000 0.00000000 1.0 0.01078952 0.01078952 0.00079282 1.0 0.02157903 0.02157903 0.00158565 1.0 0.03236855 0.03236855 0.00237847 1.0 0.04315807 0.04315807 0.00317130 1.0 0.05394758 0.05394758 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