! Pwscf input file created with ciftopw.py ! Compound: BaTiF6 &control calculation = 'bands' prefix = 'BaTiF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2456364756119918 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1338252574164950 celldm(5) = -0.1338252574164950 celldm(6) = -0.1338252574164950 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 337 0.00000000 0.00000000 0.00000000 1.0 0.00848048 -0.01075029 0.00848048 1.0 0.01696096 -0.02150057 0.01696096 1.0 0.02544145 -0.03225086 0.02544145 1.0 0.03392193 -0.04300115 0.03392193 1.0 0.04240241 -0.05375144 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