! Pwscf input file created with ciftopw.py ! Compound: K2TiS3 &control calculation = 'bands' prefix = 'K2TiS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5423793244013968 celldm(2) = 1.0000000000000000 celldm(3) = 0.9061834909951058 celldm(4) = 0.0257108698114672 celldm(5) = 0.0257108698114672 celldm(6) = 0.3252448439527525 nat = 12 ntyp = 3 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.00000000 1.0 0.03703704 0.03703704 -0.00000000 1.0 0.05555556 0.05555556 -0.00000000 1.0 0.07407407 0.07407407 -0.00000000 1.0 0.09259259 0.09259259 -0.00000000 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