! Pwscf input file created with ciftopw.py ! Compound: H2SO4 &control calculation = 'bands' prefix = 'H2SO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9128770012564882 celldm(2) = 1.0000000000000000 celldm(3) = 1.8155443681681898 celldm(4) = 0.3163079345459992 celldm(5) = 0.3163079345459992 celldm(6) = 0.5043352595796750 nat = 14 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 H 1.0079 H.rel-pbe-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 328 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.01190476 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.05952381 0.05952381 0.00000000 1.0 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