! Pwscf input file created with ciftopw.py ! Compound: SiS2 &control calculation = 'bands' prefix = 'SiS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7330148094777762 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6019221914539005 celldm(5) = -0.5859571073742372 celldm(6) = 0.1878792988281375 nat = 6 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 325 0.00000000 0.00000000 0.00000000 1.0 -0.00878366 0.00878366 0.00878366 1.0 -0.01756732 0.01756732 0.01756732 1.0 -0.02635098 0.02635098 0.02635098 1.0 -0.03513464 0.03513464 0.03513464 1.0 -0.04391830 0.04391830 0.04391830 1.0 -0.05270196 0.05270196 0.05270196 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