! Pwscf input file created with ciftopw.py ! Compound: Cs2PtCl4 &control calculation = 'bands' prefix = 'Cs2PtCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7223550895705504 celldm(2) = 1.0000000000000002 celldm(3) = 1.3715789150178028 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0263867965102844 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 246 0.00000000 0.00000000 0.00000000 1.0 0.01571438 0.01571438 0.00000000 1.0 0.03142876 0.03142876 0.00000000 1.0 0.04714314 0.04714314 0.00000000 1.0 0.06285752 0.06285752 0.00000000 1.0 0.07857190 0.07857190 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