! Pwscf input file created with ciftopw.py ! Compound: Tl2(CdSb)3 &control calculation = 'bands' prefix = 'Tl2xCdSbx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0064054871810768 celldm(2) = 1.0000000000000000 celldm(3) = 1.3159586186438270 celldm(4) = 0.3718095814821873 celldm(5) = 0.3718095814821873 celldm(6) = 0.8537001922180983 nat = 16 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.07500000 0.07500000 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.12500000 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