! Pwscf input file created with pymatgen.py ! Compound: TlI &control calculation = 'bands' prefix = 'TlI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9488052644097582 celldm(2) = 1.0000000000000000 celldm(3) = 0.7647164336911022 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7775969816512638 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-08 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 348 0.00000000 0.00000000 0.00000000 1.0 0.00721227 0.00721227 0.00000000 1.0 0.01442454 0.01442454 0.00000000 1.0 0.02163682 0.02163682 0.00000000 1.0 0.02884909 0.02884909 0.00000000 1.0 0.03606136 0.03606136 0.00000000 1.0 0.04327363 0.04327363 0.00000000 1.0 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