! Pwscf input file created with ciftopw.py ! Compound: TlSbS2 &control calculation = 'bands' prefix = 'TlSbS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5707922306470010 celldm(2) = 1.0277641678915566 celldm(3) = 1.9333659970602639 celldm(4) = -0.1966306946154201 celldm(5) = -0.1459103657442255 celldm(6) = -0.2285207882056413 nat = 16 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 242.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 -0.00000000 1.0 0.00000000 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