! Pwscf input file created with ciftopw.py ! Compound: SnSO4 &control calculation = 'bands' prefix = 'SnSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7150813094490012 celldm(2) = 1.2660960902548142 celldm(3) = 1.5712896323672434 celldm(4) = 0.0113443967953721 celldm(5) = 0.0094246384331439 celldm(6) = 0.0097736881992492 nat = 24 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.50000000 0.00000000 0.00000000 1.0 0.48387097 -0.00000000 0.00000000 1.0 0.46774194 -0.00000000 -0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.41935484 0.00000000 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