! Pwscf input file created with ciftopw.py ! Compound: LiSbS2 &control calculation = 'bands' prefix = 'LiSbS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2385231812638331 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.3086671024971904 celldm(5) = -0.3086671024971904 celldm(6) = -0.3086671024971900 nat = 24 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 195 0.00000000 0.00000000 0.00000000 1.0 0.01415067 -0.02288637 0.01415067 1.0 0.02830134 -0.04577273 0.02830134 1.0 0.04245202 -0.06865910 0.04245202 1.0 0.05660269 -0.09154546 0.05660269 1.0 0.07075336 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