! Pwscf input file created with ciftopw.py ! Compound: Cs2K4Fe2O5 &control calculation = 'bands' prefix = 'Cs2K4Fe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6646787051186624 celldm(2) = 1.0000000000000000 celldm(3) = 1.0440385463303476 celldm(4) = 0.0162091952500174 celldm(5) = 0.0162091952500174 celldm(6) = -0.4429304321284604 nat = 13 ntyp = 4 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 0.01117797 0.01117797 0.00018917 1.0 0.02235594 0.02235594 0.00037833 1.0 0.03353391 0.03353391 0.00056750 1.0 0.04471188 0.04471188 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