! Pwscf input file created with ciftopw.py ! Compound: CaAl4 &control calculation = 'bands' prefix = 'CaAl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0597625224725391 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7672621523176478 celldm(5) = -0.7672621523176478 celldm(6) = 0.5345243046352967 nat = 5 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-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 333 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00961538 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.02884615 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.04807692 1.0 0.00000000 0.00000000 0.05769231 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