! Pwscf input file created with ciftopw.py ! Compound: Ba4Na(SbO4)3 &control calculation = 'bands' prefix = 'Ba4NaxSbO4x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.5481850748027703 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3333333333333331 celldm(5) = -0.3333333333333331 celldm(6) = -0.3333333333333331 nat = 20 ntyp = 4 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 183 0.00000000 0.00000000 0.00000000 1.0 0.01315789 -0.01315789 0.01315789 1.0 0.02631579 -0.02631579 0.02631579 1.0 0.03947368 -0.03947368 0.03947368 1.0 0.05263158 -0.05263158 0.05263158 1.0 0.06578947 -0.06578947 0.06578947 1.0 0.07894737 -0.07894737 0.07894737 1.0 0.09210526 -0.09210526 0.09210526 1.0 0.10526316 -0.10526316 0.10526316 1.0 0.11842105 -0.11842105 0.11842105 1.0 0.13157895 -0.13157895 0.13157895 1.0 0.14473684 -0.14473684 0.14473684 1.0 0.15789474 -0.15789474 0.15789474 1.0 0.17105263 -0.17105263 0.17105263 1.0 0.18421053 -0.18421053 0.18421053 1.0 0.19736842 -0.19736842 0.19736842 1.0 0.21052632 -0.21052632 0.21052632 1.0 0.22368421 -0.22368421 0.22368421 1.0 0.23684211 -0.23684211 0.23684211 1.0 0.25000000 -0.25000000 0.25000000 1.0 0.26315789 -0.26315789 0.26315789 1.0 0.27631579 -0.27631579 0.27631579 1.0 0.28947368 -0.28947368 0.28947368 1.0 0.30263158 -0.30263158 0.30263158 1.0 0.31578947 -0.31578947 0.31578947 1.0 0.32894737 -0.32894737 0.32894737 1.0 0.34210526 -0.34210526 0.34210526 1.0 0.35526316 -0.35526316 0.35526316 1.0 0.36842105 -0.36842105 0.36842105 1.0 0.38157895 -0.38157895 0.38157895 1.0 0.39473684 -0.39473684 0.39473684 1.0 0.40789474 -0.40789474 0.40789474 1.0 0.42105263 -0.42105263 0.42105263 1.0 0.43421053 -0.43421053 0.43421053 1.0 0.44736842 -0.44736842 0.44736842 1.0 0.46052632 -0.46052632 0.46052632 1.0 0.47368421 -0.47368421 0.47368421 1.0 0.48684211 -0.48684211 0.48684211 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48148148 -0.48148148 0.50000000 1.0 0.46296296 -0.46296296 0.50000000 1.0 0.44444444 -0.44444444 0.50000000 1.0 0.42592593 -0.42592593 0.50000000 1.0 0.40740741 -0.40740741 0.50000000 1.0 0.38888889 -0.38888889 0.50000000 1.0 0.37037037 -0.37037037 0.50000000 1.0 0.35185185 -0.35185185 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.31481481 -0.31481481 0.50000000 1.0 0.29629630 -0.29629630 0.50000000 1.0 0.27777778 -0.27777778 0.50000000 1.0 0.25925926 -0.25925926 0.50000000 1.0 0.24074074 -0.24074074 0.50000000 1.0 0.22222222 -0.22222222 0.50000000 1.0 0.20370370 -0.20370370 0.50000000 1.0 0.18518519 -0.18518519 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.14814815 -0.14814815 0.50000000 1.0 0.12962963 -0.12962963 0.50000000 1.0 0.11111111 -0.11111111 0.50000000 1.0 0.09259259 -0.09259259 0.50000000 1.0 0.07407407 -0.07407407 0.50000000 1.0 0.05555556 -0.05555556 0.50000000 1.0 0.03703704 -0.03703704 0.50000000 1.0 0.01851852 -0.01851852 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48148148 1.0 0.00000000 -0.00000000 0.46296296 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.42592593 1.0 0.00000000 0.00000000 0.40740741 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.37037037 1.0 0.00000000 -0.00000000 0.35185185 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.31481481 1.0 0.00000000 0.00000000 0.29629630 1.0 0.00000000 -0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.25925926 1.0 0.00000000 0.00000000 0.24074074 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 -0.00000000 0.20370370 1.0 0.00000000 0.00000000 0.18518519 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.14814815 1.0 0.00000000 -0.00000000 0.12962963 1.0 0.00000000 -0.00000000 0.11111111 1.0 0.00000000 -0.00000000 0.09259259 1.0 0.00000000 -0.00000000 0.07407407 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.03703704 1.0 0.00000000 -0.00000000 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00757576 0.00757576 0.00757576 1.0 0.01515152 0.01515152 0.01515152 1.0 0.02272727 0.02272727 0.02272727 1.0 0.03030303 0.03030303 0.03030303 1.0 0.03787879 0.03787879 0.03787879 1.0 0.04545455 0.04545455 0.04545455 1.0 0.05303030 0.05303030 0.05303030 1.0 0.06060606 0.06060606 0.06060606 1.0 0.06818182 0.06818182 0.06818182 1.0 0.07575758 0.07575758 0.07575758 1.0 0.08333333 0.08333333 0.08333333 1.0 0.09090909 0.09090909 0.09090909 1.0 0.09848485 0.09848485 0.09848485 1.0 0.10606061 0.10606061 0.10606061 1.0 0.11363636 0.11363636 0.11363636 1.0 0.12121212 0.12121212 0.12121212 1.0 0.12878788 0.12878788 0.12878788 1.0 0.13636364 0.13636364 0.13636364 1.0 0.14393939 0.14393939 0.14393939 1.0 0.15151515 0.15151515 0.15151515 1.0 0.15909091 0.15909091 0.15909091 1.0 0.16666667 0.16666667 0.16666667 1.0 0.17424242 0.17424242 0.17424242 1.0 0.18181818 0.18181818 0.18181818 1.0 0.18939394 0.18939394 0.18939394 1.0 0.19696970 0.19696970 0.19696970 1.0 0.20454545 0.20454545 0.20454545 1.0 0.21212121 0.21212121 0.21212121 1.0 0.21969697 0.21969697 0.21969697 1.0 0.22727273 0.22727273 0.22727273 1.0 0.23484848 0.23484848 0.23484848 1.0 0.24242424 0.24242424 0.24242424 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25757576 0.22727273 0.25757576 1.0 0.26515152 0.20454545 0.26515152 1.0 0.27272727 0.18181818 0.27272727 1.0 0.28030303 0.15909091 0.28030303 1.0 0.28787879 0.13636364 0.28787879 1.0 0.29545455 0.11363636 0.29545455 1.0 0.30303030 0.09090909 0.30303030 1.0 0.31060606 0.06818182 0.31060606 1.0 0.31818182 0.04545455 0.31818182 1.0 0.32575758 0.02272727 0.32575758 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.34090909 -0.02272727 0.34090909 1.0 0.34848485 -0.04545455 0.34848485 1.0 0.35606061 -0.06818182 0.35606061 1.0 0.36363636 -0.09090909 0.36363636 1.0 0.37121212 -0.11363636 0.37121212 1.0 0.37878788 -0.13636364 0.37878788 1.0 0.38636364 -0.15909091 0.38636364 1.0 0.39393939 -0.18181818 0.39393939 1.0 0.40151515 -0.20454545 0.40151515 1.0 0.40909091 -0.22727273 0.40909091 1.0 0.41666667 -0.25000000 0.41666667 1.0 0.42424242 -0.27272727 0.42424242 1.0 0.43181818 -0.29545455 0.43181818 1.0 0.43939394 -0.31818182 0.43939394 1.0 0.44696970 -0.34090909 0.44696970 1.0 0.45454545 -0.36363636 0.45454545 1.0 0.46212121 -0.38636364 0.46212121 1.0 0.46969697 -0.40909091 0.46969697 1.0 0.47727273 -0.43181818 0.47727273 1.0 0.48484848 -0.45454545 0.48484848 1.0 0.49242424 -0.47727273 0.49242424 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.23684211 0.26315789 1.0 0.22368421 0.22368421 0.27631579 1.0 0.21052632 0.21052632 0.28947368 1.0 0.19736842 0.19736842 0.30263158 1.0 0.18421053 0.18421053 0.31578947 1.0 0.17105263 0.17105263 0.32894737 1.0 0.15789474 0.15789474 0.34210526 1.0 0.14473684 0.14473684 0.35526316 1.0 0.13157895 0.13157895 0.36842105 1.0 0.11842105 0.11842105 0.38157895 1.0 0.10526316 0.10526316 0.39473684 1.0 0.09210526 0.09210526 0.40789474 1.0 0.07894737 0.07894737 0.42105263 1.0 0.06578947 0.06578947 0.43421053 1.0 0.05263158 0.05263158 0.44736842 1.0 0.03947368 0.03947368 0.46052632 1.0 0.02631579 0.02631579 0.47368421 1.0 0.01315789 0.01315789 0.48684211 1.0 0.00000000 -0.00000000 0.50000000 1.0