! Pwscf input file created with ciftopw.py ! Compound: KAlH4 &control calculation = 'bands' prefix = 'KAlH4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0719045695510001 celldm(2) = 1.2607953575695510 celldm(3) = 1.5058883768561189 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 278.00000000 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 K 39.0983 K.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 280 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.00000000 0.00000000 1.0 0.03703704 0.00000000 0.00000000 1.0 0.05555556 -0.00000000 0.00000000 1.0 0.07407407 0.00000000 0.00000000 1.0 0.09259259 0.00000000 0.00000000 1.0 0.11111111 -0.00000000 0.00000000 1.0 0.12962963 -0.00000000 0.00000000 1.0 0.14814815 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18518519 0.00000000 0.00000000 1.0 0.20370370 0.00000000 0.00000000 1.0 0.22222222 -0.00000000 0.00000000 1.0 0.24074074 0.00000000 0.00000000 1.0 0.25925926 -0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29629630 0.00000000 0.00000000 1.0 0.31481481 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.35185185 0.00000000 0.00000000 1.0 0.37037037 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40740741 0.00000000 0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.44444444 -0.00000000 0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.48148148 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02272727 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06818182 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.11363636 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15909091 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.20454545 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.29545455 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.34090909 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.38636364 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.43181818 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.47727273 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48148148 0.50000000 0.00000000 1.0 0.46296296 0.50000000 0.00000000 1.0 0.44444444 0.50000000 0.00000000 1.0 0.42592593 0.50000000 0.00000000 1.0 0.40740741 0.50000000 0.00000000 1.0 0.38888889 0.50000000 0.00000000 1.0 0.37037037 0.50000000 0.00000000 1.0 0.35185185 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31481481 0.50000000 0.00000000 1.0 0.29629630 0.50000000 0.00000000 1.0 0.27777778 0.50000000 0.00000000 1.0 0.25925926 0.50000000 0.00000000 1.0 0.24074074 0.50000000 0.00000000 1.0 0.22222222 0.50000000 0.00000000 1.0 0.20370370 0.50000000 0.00000000 1.0 0.18518519 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.14814815 0.50000000 0.00000000 1.0 0.12962963 0.50000000 0.00000000 1.0 0.11111111 0.50000000 0.00000000 1.0 0.09259259 0.50000000 0.00000000 1.0 0.07407407 0.50000000 0.00000000 1.0 0.05555556 0.50000000 0.00000000 1.0 0.03703704 0.50000000 0.00000000 1.0 0.01851852 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02777778 1.0 -0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 -0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 0.00000000 0.50000000 1.0 0.03703704 0.00000000 0.50000000 1.0 0.05555556 0.00000000 0.50000000 1.0 0.07407407 0.00000000 0.50000000 1.0 0.09259259 0.00000000 0.50000000 1.0 0.11111111 0.00000000 0.50000000 1.0 0.12962963 0.00000000 0.50000000 1.0 0.14814815 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18518519 0.00000000 0.50000000 1.0 0.20370370 -0.00000000 0.50000000 1.0 0.22222222 0.00000000 0.50000000 1.0 0.24074074 0.00000000 0.50000000 1.0 0.25925926 0.00000000 0.50000000 1.0 0.27777778 0.00000000 0.50000000 1.0 0.29629630 -0.00000000 0.50000000 1.0 0.31481481 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.35185185 0.00000000 0.50000000 1.0 0.37037037 0.00000000 0.50000000 1.0 0.38888889 0.00000000 0.50000000 1.0 0.40740741 0.00000000 0.50000000 1.0 0.42592593 0.00000000 0.50000000 1.0 0.44444444 -0.00000000 0.50000000 1.0 0.46296296 0.00000000 0.50000000 1.0 0.48148148 -0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02272727 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06818182 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.11363636 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15909091 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.20454545 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.29545455 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.34090909 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.38636364 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.43181818 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.47727273 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48148148 0.50000000 0.50000000 1.0 0.46296296 0.50000000 0.50000000 1.0 0.44444444 0.50000000 0.50000000 1.0 0.42592593 0.50000000 0.50000000 1.0 0.40740741 0.50000000 0.50000000 1.0 0.38888889 0.50000000 0.50000000 1.0 0.37037037 0.50000000 0.50000000 1.0 0.35185185 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31481481 0.50000000 0.50000000 1.0 0.29629630 0.50000000 0.50000000 1.0 0.27777778 0.50000000 0.50000000 1.0 0.25925926 0.50000000 0.50000000 1.0 0.24074074 0.50000000 0.50000000 1.0 0.22222222 0.50000000 0.50000000 1.0 0.20370370 0.50000000 0.50000000 1.0 0.18518519 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.14814815 0.50000000 0.50000000 1.0 0.12962963 0.50000000 0.50000000 1.0 0.11111111 0.50000000 0.50000000 1.0 0.09259259 0.50000000 0.50000000 1.0 0.07407407 0.50000000 0.50000000 1.0 0.05555556 0.50000000 0.50000000 1.0 0.03703704 0.50000000 0.50000000 1.0 0.01851852 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47727273 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.02272727 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02777778 1.0 -0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19444444 1.0 -0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27777778 1.0 -0.00000000 0.50000000 0.30555556 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.36111111 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47222222 1.0 0.50000000 -0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 -0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.30555556 1.0 0.50000000 -0.00000000 0.27777778 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22222222 1.0 0.50000000 -0.00000000 0.19444444 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.13888889 1.0 0.50000000 -0.00000000 0.11111111 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 -0.00000000 0.05555556 1.0 0.50000000 -0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.50000000 1.0