! Pwscf input file created with ciftopw.py ! Compound: C3S8 &control calculation = 'bands' prefix = 'C3S8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3533447617755989 celldm(2) = 2.0667812867613793 celldm(3) = 2.6608451723825897 celldm(4) = -0.2012488862162705 celldm(5) = -0.1079993557060229 celldm(6) = -0.0397830054534295 nat = 22 ntyp = 2 ecutwfc = 41.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 212 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47222222 0.00000000 1.0 0.00000000 -0.44444444 -0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.38888889 0.00000000 1.0 0.00000000 -0.36111111 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 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