! Pwscf input file created with ciftopw.py ! Compound: SbS8Cl3 &control calculation = 'bands' prefix = 'SbS8Cl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2122942114500006 celldm(2) = 1.0770186335403726 celldm(3) = 1.3329192546583848 celldm(4) = -0.0859385965819222 celldm(5) = -0.2940403252323038 celldm(6) = -0.3676376724156142 nat = 24 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF 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 ATOMIC_POSITIONS crystal K_POINTS crystal 170 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47500000 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.42500000 0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 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