! Pwscf input file created with ciftopw.py ! Compound: MgAl2 &control calculation = 'bands' prefix = 'MgAl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.7345236574338365 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9539684038968880 celldm(5) = -0.9539684038968880 celldm(6) = 0.9079368077937762 nat = 12 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 Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00925926 1.0 -0.00000000 0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.02777778 1.0 -0.00000000 0.00000000 0.03703704 1.0 0.00000000 0.00000000 0.04629630 1.0 0.00000000 0.00000000 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