! Pwscf input file created with ciftopw.py ! Compound: TlF &control calculation = 'bands' prefix = 'TlF' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7433482431930409 celldm(2) = 0.9746446516253603 celldm(3) = 0.9214715473979868 celldm(4) = 0.4448477347844904 celldm(5) = 0.4879030819026269 celldm(6) = 0.5647301210970069 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-05 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 528 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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