! Pwscf input file created with ciftopw.py ! Compound: Mg5Tl2 &control calculation = 'bands' prefix = 'Mg5Tl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2605298744955356 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7406649117853495 celldm(5) = -0.6373654241352493 celldm(6) = 0.3780303359205993 nat = 14 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 -0.00958220 0.00958220 0.00958220 1.0 -0.01916440 0.01916440 0.01916440 1.0 -0.02874659 0.02874659 0.02874659 1.0 -0.03832879 0.03832879 0.03832879 1.0 -0.04791099 0.04791099 0.04791099 1.0 -0.05749319 0.05749319 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