! Pwscf input file created with ciftopw.py ! Compound: BaNiF6 &control calculation = 'bands' prefix = 'BaNiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1626077608605900 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1395979187472031 celldm(5) = -0.1395979187472031 celldm(6) = -0.1395979187472031 nat = 8 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 339 0.00000000 0.00000000 0.00000000 1.0 0.00843752 -0.01079325 0.00843752 1.0 0.01687505 -0.02158649 0.01687505 1.0 0.02531257 -0.03237974 0.02531257 1.0 0.03375010 -0.04317298 0.03375010 1.0 0.04218762 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