! Pwscf input file created with ciftopw.py ! Compound: Cs2PdI6 &control calculation = 'bands' prefix = 'Cs2PdI6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8469800653264024 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3457843806999782 celldm(5) = -0.3457843806999782 celldm(6) = -0.3084312386000436 nat = 9 ntyp = 3 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 I 126.9045 I.rel-pbe-n-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 221 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02000000 1.0 -0.00000000 0.00000000 0.04000000 1.0 -0.00000000 0.00000000 0.06000000 1.0 -0.00000000 0.00000000 0.08000000 1.0 -0.00000000 0.00000000 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