! Pwscf input file created with ciftopw.py ! Compound: SiS4 &control calculation = 'bands' prefix = 'SiS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4603844327490219 celldm(2) = 1.0000000000000002 celldm(3) = 0.4995124599079223 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4882610912799594 nat = 5 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 182.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 460 0.00000000 0.00000000 0.00000000 1.0 0.00884112 0.00884112 0.00000000 1.0 0.01768224 0.01768224 0.00000000 1.0 0.02652336 0.02652336 0.00000000 1.0 0.03536448 0.03536448 0.00000000 1.0 0.04420560 0.04420560 0.00000000 1.0 0.05304672 0.05304672 0.00000000 1.0 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