! Pwscf input file created with ciftopw.py ! Compound: LiFeSO4F &control calculation = 'bands' prefix = 'LiFeSO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7888373147996699 celldm(2) = 1.0601579527531695 celldm(3) = 1.3955324583062261 celldm(4) = -0.2837877466712891 celldm(5) = -0.2954746226810536 celldm(6) = -0.1376139630095946 nat = 16 ntyp = 5 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Li 6.9410 Li.rel-pbe-s-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 247 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48387097 0.00000000 1.0 0.00000000 -0.46774194 -0.00000000 1.0 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