! Pwscf input file created with ciftopw.py ! Compound: TlPbI3 &control calculation = 'bands' prefix = 'TlPbI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.7275577028484648 celldm(2) = 1.0000000000000002 celldm(3) = 1.5213982863729911 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8239120310297616 nat = 10 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 212.00000000 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 Pb 207.2000 Pb.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 274 0.00000000 0.00000000 0.00000000 1.0 0.00721411 0.00721411 0.00000000 1.0 0.01442821 0.01442821 0.00000000 1.0 0.02164232 0.02164232 0.00000000 1.0 0.02885642 0.02885642 0.00000000 1.0 0.03607053 0.03607053 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