! Pwscf input file created with ciftopw.py ! Compound: S5N5Cl &control calculation = 'bands' prefix = 'S5N5Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5307800379466716 celldm(2) = 1.0000000000000000 celldm(3) = 0.8882361147343789 celldm(4) = 0.0604274251745091 celldm(5) = 0.0604274251745091 celldm(6) = -0.5286028841061037 nat = 22 ntyp = 3 ecutwfc = 46.00000000 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 Cl 35.4530 Cl.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 231 0.00000000 0.00000000 0.00000000 1.0 0.01258062 0.01258062 0.00067525 1.0 0.02516124 0.02516124 0.00135050 1.0 0.03774185 0.03774185 0.00202575 1.0 0.05032247 0.05032247 0.00270100 1.0 0.06290309 0.06290309 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