! Pwscf input file created with ciftopw.py ! Compound: S(IN)2 &control calculation = 'bands' prefix = 'SxINx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5288833070700001 celldm(2) = 1.2072398190045248 celldm(3) = 1.7036199095022628 celldm(4) = -0.2508868906288301 celldm(5) = 0.0106463073113138 celldm(6) = -0.3957057956712232 nat = 20 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 190 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47826087 0.00000000 1.0 0.00000000 -0.45652174 0.00000000 1.0 0.00000000 -0.43478261 0.00000000 1.0 0.00000000 -0.41304348 0.00000000 1.0 0.00000000 -0.39130435 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