! Pwscf input file created with pymatgen.py ! Compound: SO2 &control calculation = 'bands' prefix = 'SO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.0719839724379590 celldm(2) = 1.0000000000000002 celldm(3) = 1.4210430536528376 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0331035087526991 nat = 6 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 ATOMIC_POSITIONS crystal K_POINTS crystal 400 0.00000000 0.00000000 0.00000000 1.0 0.00930728 0.00930728 0.00000000 1.0 0.01861456 0.01861456 0.00000000 1.0 0.02792184 0.02792184 0.00000000 1.0 0.03722912 0.03722912 0.00000000 1.0 0.04653640 0.04653640 0.00000000 1.0 0.05584369 0.05584369 0.00000000 1.0 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