! Pwscf input file created with ciftopw.py ! Compound: SbI3Cl8 &control calculation = 'bands' prefix = 'SbI3Cl8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2791045247029995 celldm(2) = 1.0032730895118829 celldm(3) = 1.0989042265547178 celldm(4) = 0.0284450295045267 celldm(5) = 0.1248137463647705 celldm(6) = 0.1464283408436937 nat = 12 ntyp = 3 ecutwfc = 46.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 199 0.50000000 0.00000000 0.00000000 1.0 0.47826087 0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.41304348 0.00000000 0.00000000 1.0 0.39130435 -0.00000000 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