! Pwscf input file created with ciftopw.py ! Compound: Sb2S2O &control calculation = 'bands' prefix = 'Sb2S2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6309520656041130 celldm(2) = 1.4324701645774105 celldm(3) = 1.8992892964847528 celldm(4) = 0.3405337001157764 celldm(5) = 0.2108663617569234 celldm(6) = 0.3309071459353010 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 0.50000000 -0.00000000 -0.00000000 1.0 0.48333333 -0.00000000 -0.00000000 1.0 0.46666667 -0.00000000 -0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.43333333 -0.00000000 0.00000000 1.0 0.41666667 -0.00000000 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