! Pwscf input file created with ciftopw.py ! Compound: Cs6Fe2O5 &control calculation = 'bands' prefix = 'Cs6Fe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5894694766695778 celldm(2) = 1.0000000000000000 celldm(3) = 1.0163757516298539 celldm(4) = 0.0580160959708570 celldm(5) = 0.0580160959708570 celldm(6) = -0.4599066150583676 nat = 13 ntyp = 3 ecutwfc = 80.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.01180992 0.01180992 0.00069639 1.0 0.02361984 0.02361984 0.00139277 1.0 0.03542976 0.03542976 0.00208916 1.0 0.04723968 0.04723968 0.00278554 1.0 0.05904960 0.05904960 0.00348193 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