! Pwscf input file created with ciftopw.py ! Compound: Ba2TiOF6 &control calculation = 'bands' prefix = 'Ba2TiOF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9371401622028959 celldm(2) = 1.0000000000000000 celldm(3) = 0.9832930366441767 celldm(4) = 0.4634176127521686 celldm(5) = 0.4634176127521686 celldm(6) = 0.2042809706019430 nat = 20 ntyp = 4 ecutwfc = 80.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.01745451 0.01745451 0.00795359 1.0 0.03490903 0.03490903 0.01590718 1.0 0.05236354 0.05236354 0.02386077 1.0 0.06981806 0.06981806 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