! Pwscf input file created with ciftopw.py ! Compound: Cd4SiS6 &control calculation = 'bands' prefix = 'Cd4SiS6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3994692446560659 celldm(2) = 1.0000000000000000 celldm(3) = 1.7397450133781291 celldm(4) = 0.3022901549441895 celldm(5) = 0.3022901549441895 celldm(6) = 0.5069838201074853 nat = 22 ntyp = 3 ecutwfc = 44.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.01785714 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.05357143 0.05357143 -0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.08928571 0.08928571 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