! Pwscf input file created with pymatgen.py ! Compound: Tl2O &control calculation = 'bands' prefix = 'Tl2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.6397132783919686 celldm(2) = 1.0000000000000000 celldm(3) = 3.6223360179069095 celldm(4) = 0.1323800498210347 celldm(5) = 0.1323800498210347 celldm(6) = 0.4981726215871474 nat = 6 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 413 0.00000000 0.00000000 0.00000000 1.0 0.00943396 0.00943396 0.00000000 1.0 0.01886792 0.01886792 0.00000000 1.0 0.02830189 0.02830189 0.00000000 1.0 0.03773585 0.03773585 0.00000000 1.0 0.04716981 0.04716981 0.00000000 1.0 0.05660377 0.05660377 0.00000000 1.0 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