! Pwscf input file created with ciftopw.py ! Compound: C4S3N5 &control calculation = 'bands' prefix = 'C4S3N5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4009658566984005 celldm(2) = 1.8910833183372322 celldm(3) = 2.1754093935576746 celldm(4) = 0.3199516349857384 celldm(5) = 0.0125660398833526 celldm(6) = 0.0383878090875201 nat = 24 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 327.00000000 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 C 12.0107 C.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 224 0.50000000 0.00000000 -0.00000000 1.0 0.48611111 0.00000000 0.00000000 1.0 0.47222222 -0.00000000 -0.00000000 1.0 0.45833333 0.00000000 -0.00000000 1.0 0.44444444 0.00000000 -0.00000000 1.0 0.43055556 0.00000000 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