! Pwscf input file created with ciftopw.py ! Compound: H4C4SO &control calculation = 'bands' prefix = 'H4C4SO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6193751876480000 celldm(2) = 1.4179067460317458 celldm(3) = 2.3874007936507948 celldm(4) = 0.0690600257144058 celldm(5) = 0.1633259622416221 celldm(6) = 0.0681894183840427 nat = 20 ntyp = 4 ecutwfc = 47.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.50000000 0.00000000 -0.00000000 1.0 0.48750000 -0.00000000 -0.00000000 1.0 0.47500000 0.00000000 -0.00000000 1.0 0.46250000 -0.00000000 -0.00000000 1.0 0.45000000 0.00000000 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