! Pwscf input file created with ciftopw.py ! Compound: Cs4Fe2O5 &control calculation = 'bands' prefix = 'Cs4Fe2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.3780148956248972 celldm(2) = 1.0000000000000000 celldm(3) = 0.7849687946144999 celldm(4) = 0.1129112542527303 celldm(5) = 0.1129112542527303 celldm(6) = -0.7137865460307221 nat = 22 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 229 0.00000000 0.00000000 0.00000000 1.0 0.01122122 0.01122122 0.00099456 1.0 0.02244243 0.02244243 0.00198911 1.0 0.03366365 0.03366365 0.00298367 1.0 0.04488486 0.04488486 0.00397823 1.0 0.05610608 0.05610608 0.00497278 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