! Pwscf input file created with ciftopw.py ! Compound: S2N &control calculation = 'bands' prefix = 'S2N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.0628858733940021 celldm(2) = 1.0000000000000000 celldm(3) = 0.3385070877444823 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 2 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.13333333 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 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