! Pwscf input file created with ciftopw.py ! Compound: CsK2PdF5 &control calculation = 'bands' prefix = 'CsK2PdF5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9140524570070010 celldm(2) = 1.0000000000000000 celldm(3) = 0.8529132147222600 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 18 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 545.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.09090909 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