! Pwscf input file created with ciftopw.py ! Compound: Pb(ClO3)2 &control calculation = 'bands' prefix = 'PbxClO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.1257316931251502 celldm(2) = 0.8598521409485838 celldm(3) = 0.8099225884026215 celldm(4) = 0.2838257774056684 celldm(5) = 0.5658743860439616 celldm(6) = 0.6299752326567987 nat = 18 ntyp = 3 ecutwfc = 47.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.01785714 1.0 0.03571429 -0.00000000 0.03571429 1.0 0.05357143 -0.00000000 0.05357143 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.08928571 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