! Pwscf input file created with ciftopw.py ! Compound: SrTl2Pd &control calculation = 'bands' prefix = 'SrTl2Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2351353904970441 celldm(2) = 1.0000000000000002 celldm(3) = 1.3704763514817611 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7140674084065872 nat = 8 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.00711473 0.00711473 0.00000000 1.0 0.01422945 0.01422945 0.00000000 1.0 0.02134418 0.02134418 0.00000000 1.0 0.02845891 0.02845891 0.00000000 1.0 0.03557364 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