! Pwscf input file created with ciftopw.py ! Compound: FeS2O9 &control calculation = 'bands' prefix = 'FeS2O9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0660191096729594 celldm(2) = 1.0006200774873646 celldm(3) = 1.7240117703196438 celldm(4) = 0.2878876721979528 celldm(5) = 0.2872103552558357 celldm(6) = 0.4995871558944411 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 Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 268 0.50000000 0.00000000 0.00000000 1.0 0.48717949 0.00000000 -0.00000000 1.0 0.47435897 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.44871795 0.00000000 -0.00000000 1.0 0.43589744 0.00000000 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