! Pwscf input file created with pymatgen.py ! Compound: TlF &control calculation = 'bands' prefix = 'TlF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7587291173067046 celldm(2) = 0.9746146815068315 celldm(3) = 0.9214549297626475 celldm(4) = 0.4448198609665996 celldm(5) = 0.4879269626387719 celldm(6) = 0.5647332277628231 nat = 2 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Tl 204.3833 Tl.rel-pbe-dn-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 527 0.00000000 0.00000000 0.00000000 1.0 0.00862069 0.00000000 0.00862069 1.0 0.01724138 0.00000000 0.01724138 1.0 0.02586207 0.00000000 0.02586207 1.0 0.03448276 0.00000000 0.03448276 1.0 0.04310345 0.00000000 0.04310345 1.0 0.05172414 0.00000000 0.05172414 1.0 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