! Pwscf input file created with ciftopw.py ! Compound: S5N6 &control calculation = 'bands' prefix = 'S5N6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4432279477292784 celldm(2) = 1.0000000000000000 celldm(3) = 1.0440197082780016 celldm(4) = 0.1749938661272630 celldm(5) = 0.1749938661272630 celldm(6) = -0.2371453401909596 nat = 22 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 238 0.00000000 0.00000000 0.00000000 1.0 0.01347187 0.01347187 0.00246127 1.0 0.02694375 0.02694375 0.00492254 1.0 0.04041562 0.04041562 0.00738381 1.0 0.05388750 0.05388750 0.00984509 1.0 0.06735937 0.06735937 0.01230636 1.0 0.08083125 0.08083125 0.01476763 1.0 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