! Pwscf input file created with ciftopw.py ! Compound: KPH2SO3 &control calculation = 'bands' prefix = 'KPH2SO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5974168497725589 celldm(2) = 1.0000000000000000 celldm(3) = 1.2955106369491265 celldm(4) = 0.2358679993699838 celldm(5) = 0.2358679993699838 celldm(6) = 0.0360523222184633 nat = 8 ntyp = 5 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 331 0.00000000 0.00000000 0.00000000 1.0 0.00983954 0.00983954 0.00023442 1.0 0.01967909 0.01967909 0.00046884 1.0 0.02951863 0.02951863 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