! Pwscf input file created with ciftopw.py ! Compound: Tl3BiCl6 &control calculation = 'bands' prefix = 'Tl3BiCl6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.9489523953409993 celldm(2) = 1.0000000000000000 celldm(3) = 0.8348310848478091 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02777778 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.08333333 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 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