! Pwscf input file created with ciftopw.py ! Compound: Ag2PdCl4 &control calculation = 'bands' prefix = 'Ag2PdCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1951891308236462 celldm(2) = 1.0000000000000002 celldm(3) = 1.2517400407148100 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2218017509178196 nat = 14 ntyp = 3 ecutwfc = 59.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.01278849 0.01278849 0.00000000 1.0 0.02557698 0.02557698 0.00000000 1.0 0.03836547 0.03836547 0.00000000 1.0 0.05115396 0.05115396 0.00000000 1.0 0.06394245 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