! Pwscf input file created with ciftopw.py ! Compound: TiS3 &control calculation = 'bands' prefix = 'TiS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6992034832741751 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4669851856843882 celldm(5) = -0.4669851856843882 celldm(6) = -0.4669851856843882 nat = 4 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 322 0.00000000 0.00000000 0.00000000 1.0 0.01065110 -0.02059890 0.01065110 1.0 0.02130219 -0.04119781 0.02130219 1.0 0.03195329 -0.06179671 0.03195329 1.0 0.04260438 -0.08239562 0.04260438 1.0 0.05325548 -0.10299452 0.05325548 1.0 0.06390658 -0.12359342 0.06390658 1.0 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