! Pwscf input file created with ciftopw.py ! Compound: Tl6TeO6 &control calculation = 'bands' prefix = 'Tl6TeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9896676397650594 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1380908075960923 celldm(5) = -0.1380908075960923 celldm(6) = -0.1380908075960923 nat = 13 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 263 0.00000000 0.00000000 0.00000000 1.0 0.01098331 -0.01401669 0.01098331 1.0 0.02196661 -0.02803339 0.02196661 1.0 0.03294992 -0.04205008 0.03294992 1.0 0.04393323 -0.05606677 0.04393323 1.0 0.05491653 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