! Pwscf input file created with ciftopw.py ! Compound: KSO4 &control calculation = 'bands' prefix = 'KSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6376025438999999 celldm(2) = 1.0588235294117649 celldm(3) = 1.3392156862745102 celldm(4) = -0.2907021935982525 celldm(5) = -0.2181432413965423 celldm(6) = -0.0029670553750018 nat = 12 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48387097 0.00000000 1.0 0.00000000 -0.46774194 0.00000000 1.0 0.00000000 -0.45161290 0.00000000 1.0 0.00000000 -0.43548387 0.00000000 1.0 0.00000000 -0.41935484 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