! Pwscf input file created with ciftopw.py ! Compound: Tl2Te3O7 &control calculation = 'bands' prefix = 'Tl2Te3O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9238360387710021 celldm(2) = 1.0867085831261880 celldm(3) = 1.4505044597163328 celldm(4) = -0.0348994967025007 celldm(5) = -0.3247429099805796 celldm(6) = -0.3883199161574085 nat = 24 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 197 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 -0.00000000 1.0 0.00000000 -0.45833333 -0.00000000 1.0 0.00000000 -0.43750000 -0.00000000 1.0 0.00000000 -0.41666667 -0.00000000 1.0 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