! Pwscf input file created with ciftopw.py ! Compound: Li3AlH6 &control calculation = 'bands' prefix = 'Li3AlH6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5819760730515284 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0248443067430571 celldm(5) = -0.0248443067430571 celldm(6) = -0.0248443067430571 nat = 20 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 311 0.00000000 0.00000000 0.00000000 1.0 0.01016415 -0.01066919 0.01016415 1.0 0.02032829 -0.02133838 0.02032829 1.0 0.03049244 -0.03200756 0.03049244 1.0 0.04065658 -0.04267675 0.04065658 1.0 0.05082073 -0.05334594 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