! Pwscf input file created with ciftopw.py ! Compound: Tl2Te3 &control calculation = 'bands' prefix = 'Tl2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0000754325019869 celldm(2) = 1.0000000000000000 celldm(3) = 1.0676894310360623 celldm(4) = 0.2638074247828274 celldm(5) = 0.2638074247828274 celldm(6) = 0.6089298191114326 nat = 10 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 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