! Pwscf input file created with ciftopw.py ! Compound: AlAs2 &control calculation = 'bands' prefix = 'AlAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.6167878758191954 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 24 ntyp = 2 ecutwfc = 30.00000000 ecutrho = 144.00000000 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 As 74.9216 As.rel-pbe-n-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 131 0.00000000 0.00000000 0.00000000 1.0 0.01851852 -0.01851852 0.01851852 1.0 0.03703704 -0.03703704 0.03703704 1.0 0.05555556 -0.05555556 0.05555556 1.0 0.07407407 -0.07407407 0.07407407 1.0 0.09259259 -0.09259259 0.09259259 1.0 0.11111111 -0.11111111 0.11111111 1.0 0.12962963 -0.12962963 0.12962963 1.0 0.14814815 -0.14814815 0.14814815 1.0 0.16666667 -0.16666667 0.16666667 1.0 0.18518519 -0.18518519 0.18518519 1.0 0.20370370 -0.20370370 0.20370370 1.0 0.22222222 -0.22222222 0.22222222 1.0 0.24074074 -0.24074074 0.24074074 1.0 0.25925926 -0.25925926 0.25925926 1.0 0.27777778 -0.27777778 0.27777778 1.0 0.29629630 -0.29629630 0.29629630 1.0 0.31481481 -0.31481481 0.31481481 1.0 0.33333333 -0.33333333 0.33333333 1.0 0.35185185 -0.35185185 0.35185185 1.0 0.37037037 -0.37037037 0.37037037 1.0 0.38888889 -0.38888889 0.38888889 1.0 0.40740741 -0.40740741 0.40740741 1.0 0.42592593 -0.42592593 0.42592593 1.0 0.44444444 -0.44444444 0.44444444 1.0 0.46296296 -0.46296296 0.46296296 1.0 0.48148148 -0.48148148 0.48148148 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.47368421 -0.47368421 0.50000000 1.0 0.44736842 -0.44736842 0.50000000 1.0 0.42105263 -0.42105263 0.50000000 1.0 0.39473684 -0.39473684 0.50000000 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