! Pwscf input file created with ciftopw.py ! Compound: TlI &control calculation = 'bands' prefix = 'TlI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9525906643187554 celldm(2) = 1.0000000000000000 celldm(3) = 0.7660977966032945 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7765581265893237 nat = 4 ntyp = 2 ecutwfc = 45.00000000 ecutrho = 211.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 346 0.00000000 0.00000000 0.00000000 1.0 0.00721649 0.00721649 0.00000000 1.0 0.01443298 0.01443298 0.00000000 1.0 0.02164947 0.02164947 0.00000000 1.0 0.02886596 0.02886596 0.00000000 1.0 0.03608245 0.03608245 0.00000000 1.0 0.04329894 0.04329894 0.00000000 1.0 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