! Pwscf input file created with pymatgen.py ! Compound: TiS2 &control calculation = 'bands' prefix = 'TiS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4559367407742032 celldm(2) = 1.0000000000000000 celldm(3) = 2.5940080250088871 celldm(4) = 0.1850900849821715 celldm(5) = 0.1850900849821715 celldm(6) = 0.5025535192739123 nat = 3 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 432 0.00000000 0.00000000 0.00000000 1.0 0.00909091 0.00909091 0.00000000 1.0 0.01818182 0.01818182 0.00000000 1.0 0.02727273 0.02727273 0.00000000 1.0 0.03636364 0.03636364 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.05454545 0.05454545 0.00000000 1.0 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