! Pwscf input file created with ciftopw.py ! Compound: Cs6Cl4O &control calculation = 'bands' prefix = 'Cs6Cl4O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.8314829480760579 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0145653623353112 celldm(5) = 0.0145653623353112 celldm(6) = 0.0145653623353110 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 147 0.00000000 0.00000000 0.00000000 1.0 0.02941176 -0.00000000 -0.00000000 1.0 0.05882353 -0.00000000 -0.00000000 1.0 0.08823529 -0.00000000 -0.00000000 1.0 0.11764706 -0.00000000 -0.00000000 1.0 0.14705882 0.00000000 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