! Pwscf input file created with ciftopw.py ! Compound: Mg5Ga2 &control calculation = 'bands' prefix = 'Mg5Ga2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.6227875449587241 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7348793200115881 celldm(5) = -0.6397918162838727 celldm(6) = 0.3746711362954607 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 -0.00931923 0.00931923 0.00931923 1.0 -0.01863846 0.01863846 0.01863846 1.0 -0.02795768 0.02795768 0.02795768 1.0 -0.03727691 0.03727691 0.03727691 1.0 -0.04659614 0.04659614 0.04659614 1.0 -0.05591537 0.05591537 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