! Pwscf input file created with ciftopw.py ! Compound: LiNbF6 &control calculation = 'bands' prefix = 'LiNbF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3394988597693356 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = 0.5276306660613018 celldm(5) = 0.5276306660613018 celldm(6) = 0.5276306660613018 nat = 8 ntyp = 3 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 Nb 92.9064 Nb.rel-pbe-spn-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 267 0.00000000 0.00000000 0.00000000 1.0 0.01351351 -0.00000000 -0.00000000 1.0 0.02702703 -0.00000000 -0.00000000 1.0 0.04054054 -0.00000000 -0.00000000 1.0 0.05405405 -0.00000000 -0.00000000 1.0 0.06756757 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