! Pwscf input file created with ciftopw.py ! Compound: CdPb2(ClO)2 &control calculation = 'bands' prefix = 'CdPb2xClOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2479933500504270 celldm(2) = 1.0000000000000000 celldm(3) = 1.1815422502415402 celldm(4) = 0.5156120627065244 celldm(5) = 0.5156120627065244 celldm(6) = 0.8277660313435389 nat = 7 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 347 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 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