! Pwscf input file created with ciftopw.py ! Compound: FeSO4F &control calculation = 'bands' prefix = 'FeSO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6594081478151708 celldm(2) = 1.0000000000000000 celldm(3) = 1.4414445350982827 celldm(4) = 0.3576851484198726 celldm(5) = 0.3576851484198726 celldm(6) = 0.0380353516712189 nat = 14 ntyp = 4 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.01129934 0.01129934 0.00582575 1.0 0.02259868 0.02259868 0.01165150 1.0 0.03389802 0.03389802 0.01747725 1.0 0.04519736 0.04519736 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