! Pwscf input file created with pymatgen.py ! Compound: LaAl &control calculation = 'bands' prefix = 'LaAl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5530911736926569 celldm(2) = 1.0000000000000002 celldm(3) = 0.9472272864268598 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1958985548369234 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES La 138.9055 La.rel-pbe-n-nc.UPF Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 318 0.00000000 0.00000000 0.00000000 1.0 0.01229693 0.01229693 0.00000000 1.0 0.02459386 0.02459386 0.00000000 1.0 0.03689079 0.03689079 0.00000000 1.0 0.04918773 0.04918773 0.00000000 1.0 0.06148466 0.06148466 0.00000000 1.0 0.07378159 0.07378159 0.00000000 1.0 0.08607852 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