! Pwscf input file created with ciftopw.py ! Compound: LiAl &control calculation = 'bands' prefix = 'LiAl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3388830910664709 celldm(2) = 1.0000000000000000 celldm(3) = 0.7146616493853161 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0301468781383645 nat = 24 ntyp = 2 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 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 272 0.00000000 0.00000000 0.00000000 1.0 0.01797658 0.01797658 0.00000000 1.0 0.03595316 0.03595316 0.00000000 1.0 0.05392974 0.05392974 0.00000000 1.0 0.07190632 0.07190632 0.00000000 1.0 0.08988290 0.08988290 0.00000000 1.0 0.10785948 0.10785948 0.00000000 1.0 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