! Pwscf input file created with ciftopw.py ! Compound: Mg5Si6 &control calculation = 'bands' prefix = 'Mg5Si6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8264660395811152 celldm(2) = 1.0000000000000000 celldm(3) = 0.8590552281209586 celldm(4) = 0.2549326328409437 celldm(5) = 0.2549326328409437 celldm(6) = 0.8667698771992312 nat = 11 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 -0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.11363636 0.11363636 -0.00000000 1.0 0.13636364 0.13636364 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