! 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) = 12.6991997452377223 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.4669860493049341 celldm(5) = -0.4669860493049341 celldm(6) = -0.4669860493049341 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 0.01065109 -0.02059891 0.01065109 1.0 0.02130218 -0.04119782 0.02130218 1.0 0.03195327 -0.06179673 0.03195327 1.0 0.04260436 -0.08239564 0.04260436 1.0 0.05325545 -0.10299455 0.05325545 1.0 0.06390654 -0.12359346 0.06390654 1.0 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