----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.040080115000000 4.040080115000000 7.075214825000000 b 4.040080115000000 -4.040080115000000 7.075214825000000 c 4.040080115000000 4.040080115000000 -7.075214825000000 Atomic positions (fractional): *1 Br 0.70149224522820 0.20149224522820 0.18165911695687 79.904 2 Br 0.98016687172867 0.48016687172867 0.18165911695687 79.904 3 Br 0.29850775477180 0.79850775477180 0.81834088304313 79.904 4 Br 0.79850775477180 0.98016687172867 0.50000000000000 79.904 5 Br 0.48016687172867 0.29850775477180 0.50000000000000 79.904 6 Br 0.20149224522820 0.01983312827133 0.50000000000000 79.904 *7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 9 Br 0.01983312827133 0.51983312827133 0.81834088304313 79.904 10 Br 0.51983312827133 0.70149224522820 0.50000000000000 79.904 *11 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 *13 Sn 0.16237319726155 0.33762680273844 0.50000000000000 118.710 14 Sn 0.66237319726155 0.16237319726155 0.82474639452311 118.710 15 Sn 0.83762680273845 0.66237319726155 0.50000000000000 118.710 16 Sn 0.33762680273844 0.83762680273845 0.17525360547689 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.080160230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.080160230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.150429650000000 Atomic positions (fractional): *1 Br 0.84082955847843 0.34082955847843 0.36066268674977 79.904 > 1 2 Br 0.34082955847843 0.84082955847843 0.13933731325023 79.904 > 2 3 Br 0.65917044152157 0.15917044152157 0.13933731325023 79.904 > 3 4 Br 0.84082955847843 0.65917044152157 0.13933731325023 79.904 > 4 5 Br 0.15917044152157 0.34082955847843 0.13933731325023 79.904 > 5 6 Br 0.65917044152157 0.84082955847843 0.36066268674977 79.904 > 6 *7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 7 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 8 9 Br 0.15917044152157 0.65917044152157 0.36066268674977 79.904 > 9 10 Br 0.34082955847843 0.15917044152157 0.36066268674977 79.904 > 10 11 Br 0.34082955847843 0.84082955847843 0.86066268674977 79.904 > 1 12 Br 0.84082955847843 0.34082955847843 0.63933731325023 79.904 > 2 13 Br 0.15917044152157 0.65917044152157 0.63933731325023 79.904 > 3 14 Br 0.34082955847843 0.15917044152157 0.63933731325023 79.904 > 4 15 Br 0.65917044152157 0.84082955847843 0.63933731325023 79.904 > 5 16 Br 0.15917044152157 0.34082955847843 0.86066268674977 79.904 > 6 17 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 7 18 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 19 Br 0.65917044152157 0.15917044152157 0.86066268674977 79.904 > 9 20 Br 0.84082955847843 0.65917044152157 0.86066268674977 79.904 > 10 *21 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 11 22 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 12 23 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 11 24 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 12 *25 Sn 0.33762680273844 0.16237319726155 0.00000000000000 118.710 > 13 26 Sn 0.16237319726155 0.66237319726155 0.00000000000000 118.710 > 14 27 Sn 0.66237319726155 0.83762680273845 0.00000000000000 118.710 > 15 28 Sn 0.83762680273845 0.33762680273844 0.00000000000000 118.710 > 16 29 Sn 0.83762680273845 0.66237319726155 0.50000000000000 118.710 > 13 30 Sn 0.66237319726155 0.16237319726155 0.50000000000000 118.710 > 14 31 Sn 0.16237319726155 0.33762680273844 0.50000000000000 118.710 > 15 32 Sn 0.33762680273844 0.83762680273845 0.50000000000000 118.710 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.160320460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.160320460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.150429650000000 Atomic positions (fractional): *1 Br 0.42041477923922 0.17041477923922 0.36066268674977 79.904 > 1 2 Br 0.92041477923922 0.17041477923922 0.36066268674977 79.904 > 1 3 Br 0.42041477923922 0.67041477923922 0.36066268674977 79.904 > 1 4 Br 0.92041477923922 0.67041477923922 0.36066268674977 79.904 > 1 5 Br 0.17041477923922 0.42041477923922 0.13933731325023 79.904 > 2 6 Br 0.67041477923922 0.42041477923922 0.13933731325023 79.904 > 2 7 Br 0.17041477923922 0.92041477923922 0.13933731325023 79.904 > 2 8 Br 0.67041477923922 0.92041477923922 0.13933731325023 79.904 > 2 9 Br 0.32958522076078 0.07958522076078 0.13933731325023 79.904 > 3 10 Br 0.82958522076078 0.07958522076078 0.13933731325023 79.904 > 3 11 Br 0.32958522076078 0.57958522076078 0.13933731325023 79.904 > 3 12 Br 0.82958522076078 0.57958522076078 0.13933731325023 79.904 > 3 13 Br 0.42041477923922 0.32958522076078 0.13933731325023 79.904 > 4 14 Br 0.92041477923922 0.32958522076078 0.13933731325023 79.904 > 4 15 Br 0.42041477923922 0.82958522076078 0.13933731325023 79.904 > 4 16 Br 0.92041477923922 0.82958522076078 0.13933731325023 79.904 > 4 17 Br 0.07958522076078 0.17041477923922 0.13933731325023 79.904 > 5 18 Br 0.57958522076078 0.17041477923922 0.13933731325023 79.904 > 5 19 Br 0.07958522076078 0.67041477923922 0.13933731325023 79.904 > 5 20 Br 0.57958522076078 0.67041477923922 0.13933731325023 79.904 > 5 21 Br 0.32958522076078 0.42041477923922 0.36066268674977 79.904 > 6 22 Br 0.82958522076078 0.42041477923922 0.36066268674977 79.904 > 6 23 Br 0.32958522076078 0.92041477923922 0.36066268674977 79.904 > 6 24 Br 0.82958522076078 0.92041477923922 0.36066268674977 79.904 > 6 *25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 7 26 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 7 27 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 7 28 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 7 29 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 8 30 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 8 31 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 8 32 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 8 33 Br 0.07958522076078 0.32958522076078 0.36066268674977 79.904 > 9 34 Br 0.57958522076078 0.32958522076078 0.36066268674977 79.904 > 9 35 Br 0.07958522076078 0.82958522076078 0.36066268674977 79.904 > 9 36 Br 0.57958522076078 0.82958522076078 0.36066268674977 79.904 > 9 37 Br 0.17041477923922 0.07958522076078 0.36066268674977 79.904 > 10 38 Br 0.67041477923922 0.07958522076078 0.36066268674977 79.904 > 10 39 Br 0.17041477923922 0.57958522076078 0.36066268674977 79.904 > 10 40 Br 0.67041477923922 0.57958522076078 0.36066268674977 79.904 > 10 41 Br 0.17041477923922 0.42041477923922 0.86066268674977 79.904 > 1 42 Br 0.67041477923922 0.42041477923922 0.86066268674977 79.904 > 1 43 Br 0.17041477923922 0.92041477923922 0.86066268674977 79.904 > 1 44 Br 0.67041477923922 0.92041477923922 0.86066268674977 79.904 > 1 45 Br 0.42041477923922 0.17041477923922 0.63933731325023 79.904 > 2 46 Br 0.92041477923922 0.17041477923922 0.63933731325023 79.904 > 2 47 Br 0.42041477923922 0.67041477923922 0.63933731325023 79.904 > 2 48 Br 0.92041477923922 0.67041477923922 0.63933731325023 79.904 > 2 49 Br 0.07958522076078 0.32958522076078 0.63933731325023 79.904 > 3 50 Br 0.57958522076078 0.32958522076078 0.63933731325023 79.904 > 3 51 Br 0.07958522076078 0.82958522076078 0.63933731325023 79.904 > 3 52 Br 0.57958522076078 0.82958522076078 0.63933731325023 79.904 > 3 53 Br 0.17041477923922 0.07958522076078 0.63933731325023 79.904 > 4 54 Br 0.67041477923922 0.07958522076078 0.63933731325023 79.904 > 4 55 Br 0.17041477923922 0.57958522076078 0.63933731325023 79.904 > 4 56 Br 0.67041477923922 0.57958522076078 0.63933731325023 79.904 > 4 57 Br 0.32958522076078 0.42041477923922 0.63933731325023 79.904 > 5 58 Br 0.82958522076078 0.42041477923922 0.63933731325023 79.904 > 5 59 Br 0.32958522076078 0.92041477923922 0.63933731325023 79.904 > 5 60 Br 0.82958522076078 0.92041477923922 0.63933731325023 79.904 > 5 61 Br 0.07958522076078 0.17041477923922 0.86066268674977 79.904 > 6 62 Br 0.57958522076078 0.17041477923922 0.86066268674977 79.904 > 6 63 Br 0.07958522076078 0.67041477923922 0.86066268674977 79.904 > 6 64 Br 0.57958522076078 0.67041477923922 0.86066268674977 79.904 > 6 65 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 7 66 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 7 67 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 7 68 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 7 69 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 8 70 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 8 71 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 8 72 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 8 73 Br 0.32958522076078 0.07958522076078 0.86066268674977 79.904 > 9 74 Br 0.82958522076078 0.07958522076078 0.86066268674977 79.904 > 9 75 Br 0.32958522076078 0.57958522076078 0.86066268674977 79.904 > 9 76 Br 0.82958522076078 0.57958522076078 0.86066268674977 79.904 > 9 77 Br 0.42041477923922 0.32958522076078 0.86066268674977 79.904 > 10 78 Br 0.92041477923922 0.32958522076078 0.86066268674977 79.904 > 10 79 Br 0.42041477923922 0.82958522076078 0.86066268674977 79.904 > 10 80 Br 0.92041477923922 0.82958522076078 0.86066268674977 79.904 > 10 *81 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 11 82 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 11 83 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 11 84 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 11 85 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 12 86 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 12 87 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 12 88 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 12 89 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 11 90 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 11 91 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 11 92 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 11 93 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 12 94 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 12 95 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 12 96 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 12 *97 Sn 0.16881340136922 0.08118659863078 0.00000000000000 118.710 > 13 98 Sn 0.66881340136922 0.08118659863078 0.00000000000000 118.710 > 13 99 Sn 0.16881340136922 0.58118659863078 0.00000000000000 118.710 > 13 100 Sn 0.66881340136922 0.58118659863078 0.00000000000000 118.710 > 13 101 Sn 0.08118659863078 0.33118659863078 0.00000000000000 118.710 > 14 102 Sn 0.58118659863078 0.33118659863078 0.00000000000000 118.710 > 14 103 Sn 0.08118659863078 0.83118659863078 0.00000000000000 118.710 > 14 104 Sn 0.58118659863078 0.83118659863078 0.00000000000000 118.710 > 14 105 Sn 0.33118659863078 0.41881340136922 0.00000000000000 118.710 > 15 106 Sn 0.83118659863078 0.41881340136922 0.00000000000000 118.710 > 15 107 Sn 0.33118659863078 0.91881340136922 0.00000000000000 118.710 > 15 108 Sn 0.83118659863078 0.91881340136922 0.00000000000000 118.710 > 15 109 Sn 0.41881340136922 0.16881340136922 0.00000000000000 118.710 > 16 110 Sn 0.91881340136922 0.16881340136922 0.00000000000000 118.710 > 16 111 Sn 0.41881340136922 0.66881340136922 0.00000000000000 118.710 > 16 112 Sn 0.91881340136922 0.66881340136922 0.00000000000000 118.710 > 16 113 Sn 0.41881340136922 0.33118659863078 0.50000000000000 118.710 > 13 114 Sn 0.91881340136922 0.33118659863078 0.50000000000000 118.710 > 13 115 Sn 0.41881340136922 0.83118659863078 0.50000000000000 118.710 > 13 116 Sn 0.91881340136922 0.83118659863078 0.50000000000000 118.710 > 13 117 Sn 0.33118659863078 0.08118659863078 0.50000000000000 118.710 > 14 118 Sn 0.83118659863078 0.08118659863078 0.50000000000000 118.710 > 14 119 Sn 0.33118659863078 0.58118659863078 0.50000000000000 118.710 > 14 120 Sn 0.83118659863078 0.58118659863078 0.50000000000000 118.710 > 14 121 Sn 0.08118659863078 0.16881340136922 0.50000000000000 118.710 > 15 122 Sn 0.58118659863078 0.16881340136922 0.50000000000000 118.710 > 15 123 Sn 0.08118659863078 0.66881340136922 0.50000000000000 118.710 > 15 124 Sn 0.58118659863078 0.66881340136922 0.50000000000000 118.710 > 15 125 Sn 0.16881340136922 0.41881340136922 0.50000000000000 118.710 > 16 126 Sn 0.66881340136922 0.41881340136922 0.50000000000000 118.710 > 16 127 Sn 0.16881340136922 0.91881340136922 0.50000000000000 118.710 > 16 128 Sn 0.66881340136922 0.91881340136922 0.50000000000000 118.710 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0019701 0.0000000 0.0000000 0.0000000 8.0019701 0.0000000 0.0000000 0.0000000 6.3786492 -------------------------- Born effective charges -------------------------- 1 Br -2.0651110 -0.0935059 0.0696687 -0.0935059 -2.0651110 0.0696687 -0.0163800 -0.0163800 -1.7839650 2 Br -2.0651110 -0.0935059 -0.0696687 -0.0935059 -2.0651110 -0.0696687 0.0163800 0.0163800 -1.7839650 3 Br -2.0651110 -0.0935059 0.0696687 -0.0935059 -2.0651110 0.0696687 -0.0163800 -0.0163800 -1.7839650 4 Br -2.0651110 0.0935059 -0.0696687 0.0935059 -2.0651110 0.0696687 0.0163800 -0.0163800 -1.7839650 5 Br -2.0651110 0.0935059 0.0696687 0.0935059 -2.0651110 -0.0696687 -0.0163800 0.0163800 -1.7839650 6 Br -2.0651110 0.0935059 -0.0696687 0.0935059 -2.0651110 0.0696687 0.0163800 -0.0163800 -1.7839650 7 Br -3.1688439 0.0645564 0.0000000 -0.0645564 -3.1688439 0.0000000 0.0000000 0.0000000 -1.1524835 8 Br -3.1688439 -0.0645564 0.0000000 0.0645564 -3.1688439 0.0000000 0.0000000 0.0000000 -1.1524835 9 Br -2.0651110 -0.0935059 -0.0696687 -0.0935059 -2.0651110 -0.0696687 0.0163800 0.0163800 -1.7839650 10 Br -2.0651110 0.0935059 0.0696687 0.0935059 -2.0651110 -0.0696687 -0.0163800 0.0163800 -1.7839650 11 In 2.2269851 -0.0000000 0.0000000 -0.0000000 2.2269851 0.0000000 0.0000000 0.0000000 2.7509836 12 In 2.2269851 -0.0000000 0.0000000 -0.0000000 2.2269851 0.0000000 0.0000000 0.0000000 2.7509836 13 Sn 4.6011514 0.1549863 0.0000000 0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 14 Sn 4.6011514 -0.1549863 0.0000000 -0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 15 Sn 4.6011514 0.1549863 0.0000000 0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 16 Sn 4.6011514 -0.1549863 0.0000000 -0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.522 Solver_block: 160 / 160 - Time: 0.343 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.877 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 11568/11568 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 689 Number of blocks in projector: 689 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 163 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (689, 676), data: False |-- (119, 115), data: True |-- (163, 160), data: True |-- (193, 189), data: True |-- (214, 212), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:28:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:56]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.040080115000000 4.040080115000000 7.075214825000000 b 4.040080115000000 -4.040080115000000 7.075214825000000 c 4.040080115000000 4.040080115000000 -7.075214825000000 Atomic positions (fractional): 1 Br 0.70149224522820 0.20149224522820 0.18165911695687 79.904 2 Br 0.98016687172867 0.48016687172867 0.18165911695687 79.904 3 Br 0.29850775477180 0.79850775477180 0.81834088304313 79.904 4 Br 0.79850775477180 0.98016687172867 0.50000000000000 79.904 5 Br 0.48016687172867 0.29850775477180 0.50000000000000 79.904 6 Br 0.20149224522820 0.01983312827133 0.50000000000000 79.904 7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 9 Br 0.01983312827133 0.51983312827133 0.81834088304313 79.904 10 Br 0.51983312827133 0.70149224522820 0.50000000000000 79.904 11 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 13 Sn 0.16237319726155 0.33762680273844 0.50000000000000 118.710 14 Sn 0.66237319726155 0.16237319726155 0.82474639452311 118.710 15 Sn 0.83762680273845 0.66237319726155 0.50000000000000 118.710 16 Sn 0.33762680273844 0.83762680273845 0.17525360547689 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.160320460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.160320460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.150429650000000 Atomic positions (fractional): 1 Br 0.42041477923922 0.17041477923922 0.36066268674977 79.904 > 1 2 Br 0.92041477923922 0.17041477923922 0.36066268674977 79.904 > 1 3 Br 0.42041477923922 0.67041477923922 0.36066268674977 79.904 > 1 4 Br 0.92041477923922 0.67041477923922 0.36066268674977 79.904 > 1 5 Br 0.17041477923922 0.42041477923922 0.13933731325023 79.904 > 5 6 Br 0.67041477923922 0.42041477923922 0.13933731325023 79.904 > 5 7 Br 0.17041477923922 0.92041477923922 0.13933731325023 79.904 > 5 8 Br 0.67041477923922 0.92041477923922 0.13933731325023 79.904 > 5 9 Br 0.32958522076078 0.07958522076078 0.13933731325023 79.904 > 9 10 Br 0.82958522076078 0.07958522076078 0.13933731325023 79.904 > 9 11 Br 0.32958522076078 0.57958522076078 0.13933731325023 79.904 > 9 12 Br 0.82958522076078 0.57958522076078 0.13933731325023 79.904 > 9 13 Br 0.42041477923922 0.32958522076078 0.13933731325023 79.904 > 13 14 Br 0.92041477923922 0.32958522076078 0.13933731325023 79.904 > 13 15 Br 0.42041477923922 0.82958522076078 0.13933731325023 79.904 > 13 16 Br 0.92041477923922 0.82958522076078 0.13933731325023 79.904 > 13 17 Br 0.07958522076078 0.17041477923922 0.13933731325023 79.904 > 17 18 Br 0.57958522076078 0.17041477923922 0.13933731325023 79.904 > 17 19 Br 0.07958522076078 0.67041477923922 0.13933731325023 79.904 > 17 20 Br 0.57958522076078 0.67041477923922 0.13933731325023 79.904 > 17 21 Br 0.32958522076078 0.42041477923922 0.36066268674977 79.904 > 21 22 Br 0.82958522076078 0.42041477923922 0.36066268674977 79.904 > 21 23 Br 0.32958522076078 0.92041477923922 0.36066268674977 79.904 > 21 24 Br 0.82958522076078 0.92041477923922 0.36066268674977 79.904 > 21 25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 25 26 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 25 27 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 25 28 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 25 29 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 29 30 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 29 31 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 29 32 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 29 33 Br 0.07958522076078 0.32958522076078 0.36066268674977 79.904 > 33 34 Br 0.57958522076078 0.32958522076078 0.36066268674977 79.904 > 33 35 Br 0.07958522076078 0.82958522076078 0.36066268674977 79.904 > 33 36 Br 0.57958522076078 0.82958522076078 0.36066268674977 79.904 > 33 37 Br 0.17041477923922 0.07958522076078 0.36066268674977 79.904 > 37 38 Br 0.67041477923922 0.07958522076078 0.36066268674977 79.904 > 37 39 Br 0.17041477923922 0.57958522076078 0.36066268674977 79.904 > 37 40 Br 0.67041477923922 0.57958522076078 0.36066268674977 79.904 > 37 41 Br 0.17041477923922 0.42041477923922 0.86066268674977 79.904 > 1 42 Br 0.67041477923922 0.42041477923922 0.86066268674977 79.904 > 1 43 Br 0.17041477923922 0.92041477923922 0.86066268674977 79.904 > 1 44 Br 0.67041477923922 0.92041477923922 0.86066268674977 79.904 > 1 45 Br 0.42041477923922 0.17041477923922 0.63933731325023 79.904 > 5 46 Br 0.92041477923922 0.17041477923922 0.63933731325023 79.904 > 5 47 Br 0.42041477923922 0.67041477923922 0.63933731325023 79.904 > 5 48 Br 0.92041477923922 0.67041477923922 0.63933731325023 79.904 > 5 49 Br 0.07958522076078 0.32958522076078 0.63933731325023 79.904 > 9 50 Br 0.57958522076078 0.32958522076078 0.63933731325023 79.904 > 9 51 Br 0.07958522076078 0.82958522076078 0.63933731325023 79.904 > 9 52 Br 0.57958522076078 0.82958522076078 0.63933731325023 79.904 > 9 53 Br 0.17041477923922 0.07958522076078 0.63933731325023 79.904 > 13 54 Br 0.67041477923922 0.07958522076078 0.63933731325023 79.904 > 13 55 Br 0.17041477923922 0.57958522076078 0.63933731325023 79.904 > 13 56 Br 0.67041477923922 0.57958522076078 0.63933731325023 79.904 > 13 57 Br 0.32958522076078 0.42041477923922 0.63933731325023 79.904 > 17 58 Br 0.82958522076078 0.42041477923922 0.63933731325023 79.904 > 17 59 Br 0.32958522076078 0.92041477923922 0.63933731325023 79.904 > 17 60 Br 0.82958522076078 0.92041477923922 0.63933731325023 79.904 > 17 61 Br 0.07958522076078 0.17041477923922 0.86066268674977 79.904 > 21 62 Br 0.57958522076078 0.17041477923922 0.86066268674977 79.904 > 21 63 Br 0.07958522076078 0.67041477923922 0.86066268674977 79.904 > 21 64 Br 0.57958522076078 0.67041477923922 0.86066268674977 79.904 > 21 65 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 25 66 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 25 67 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 25 68 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 25 69 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 29 70 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 29 71 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 29 72 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 29 73 Br 0.32958522076078 0.07958522076078 0.86066268674977 79.904 > 33 74 Br 0.82958522076078 0.07958522076078 0.86066268674977 79.904 > 33 75 Br 0.32958522076078 0.57958522076078 0.86066268674977 79.904 > 33 76 Br 0.82958522076078 0.57958522076078 0.86066268674977 79.904 > 33 77 Br 0.42041477923922 0.32958522076078 0.86066268674977 79.904 > 37 78 Br 0.92041477923922 0.32958522076078 0.86066268674977 79.904 > 37 79 Br 0.42041477923922 0.82958522076078 0.86066268674977 79.904 > 37 80 Br 0.92041477923922 0.82958522076078 0.86066268674977 79.904 > 37 81 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 81 82 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 81 83 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 81 84 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 81 85 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 85 86 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 85 87 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 85 88 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 85 89 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 81 90 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 81 91 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 81 92 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 81 93 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 85 94 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 85 95 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 85 96 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 85 97 Sn 0.16881340136922 0.08118659863078 0.00000000000000 118.710 > 97 98 Sn 0.66881340136922 0.08118659863078 0.00000000000000 118.710 > 97 99 Sn 0.16881340136922 0.58118659863078 0.00000000000000 118.710 > 97 100 Sn 0.66881340136922 0.58118659863078 0.00000000000000 118.710 > 97 101 Sn 0.08118659863078 0.33118659863078 0.00000000000000 118.710 > 101 102 Sn 0.58118659863078 0.33118659863078 0.00000000000000 118.710 > 101 103 Sn 0.08118659863078 0.83118659863078 0.00000000000000 118.710 > 101 104 Sn 0.58118659863078 0.83118659863078 0.00000000000000 118.710 > 101 105 Sn 0.33118659863078 0.41881340136922 0.00000000000000 118.710 > 105 106 Sn 0.83118659863078 0.41881340136922 0.00000000000000 118.710 > 105 107 Sn 0.33118659863078 0.91881340136922 0.00000000000000 118.710 > 105 108 Sn 0.83118659863078 0.91881340136922 0.00000000000000 118.710 > 105 109 Sn 0.41881340136922 0.16881340136922 0.00000000000000 118.710 > 109 110 Sn 0.91881340136922 0.16881340136922 0.00000000000000 118.710 > 109 111 Sn 0.41881340136922 0.66881340136922 0.00000000000000 118.710 > 109 112 Sn 0.91881340136922 0.66881340136922 0.00000000000000 118.710 > 109 113 Sn 0.41881340136922 0.33118659863078 0.50000000000000 118.710 > 97 114 Sn 0.91881340136922 0.33118659863078 0.50000000000000 118.710 > 97 115 Sn 0.41881340136922 0.83118659863078 0.50000000000000 118.710 > 97 116 Sn 0.91881340136922 0.83118659863078 0.50000000000000 118.710 > 97 117 Sn 0.33118659863078 0.08118659863078 0.50000000000000 118.710 > 101 118 Sn 0.83118659863078 0.08118659863078 0.50000000000000 118.710 > 101 119 Sn 0.33118659863078 0.58118659863078 0.50000000000000 118.710 > 101 120 Sn 0.83118659863078 0.58118659863078 0.50000000000000 118.710 > 101 121 Sn 0.08118659863078 0.16881340136922 0.50000000000000 118.710 > 105 122 Sn 0.58118659863078 0.16881340136922 0.50000000000000 118.710 > 105 123 Sn 0.08118659863078 0.66881340136922 0.50000000000000 118.710 > 105 124 Sn 0.58118659863078 0.66881340136922 0.50000000000000 118.710 > 105 125 Sn 0.16881340136922 0.41881340136922 0.50000000000000 118.710 > 109 126 Sn 0.66881340136922 0.41881340136922 0.50000000000000 118.710 > 109 127 Sn 0.16881340136922 0.91881340136922 0.50000000000000 118.710 > 109 128 Sn 0.66881340136922 0.91881340136922 0.50000000000000 118.710 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0019701 0.0000000 0.0000000 0.0000000 8.0019701 0.0000000 0.0000000 0.0000000 6.3786492 -------------------------- Born effective charges -------------------------- 1 Br -2.0651110 -0.0935059 0.0696687 -0.0935059 -2.0651110 0.0696687 -0.0163800 -0.0163800 -1.7839650 2 Br -2.0651110 -0.0935059 -0.0696687 -0.0935059 -2.0651110 -0.0696687 0.0163800 0.0163800 -1.7839650 3 Br -2.0651110 -0.0935059 0.0696687 -0.0935059 -2.0651110 0.0696687 -0.0163800 -0.0163800 -1.7839650 4 Br -2.0651110 0.0935059 -0.0696687 0.0935059 -2.0651110 0.0696687 0.0163800 -0.0163800 -1.7839650 5 Br -2.0651110 0.0935059 0.0696687 0.0935059 -2.0651110 -0.0696687 -0.0163800 0.0163800 -1.7839650 6 Br -2.0651110 0.0935059 -0.0696687 0.0935059 -2.0651110 0.0696687 0.0163800 -0.0163800 -1.7839650 7 Br -3.1688439 0.0645564 0.0000000 -0.0645564 -3.1688439 0.0000000 0.0000000 0.0000000 -1.1524835 8 Br -3.1688439 -0.0645564 0.0000000 0.0645564 -3.1688439 0.0000000 0.0000000 0.0000000 -1.1524835 9 Br -2.0651110 -0.0935059 -0.0696687 -0.0935059 -2.0651110 -0.0696687 0.0163800 0.0163800 -1.7839650 10 Br -2.0651110 0.0935059 0.0696687 0.0935059 -2.0651110 -0.0696687 -0.0163800 0.0163800 -1.7839650 11 In 2.2269851 -0.0000000 0.0000000 -0.0000000 2.2269851 0.0000000 0.0000000 0.0000000 2.7509836 12 In 2.2269851 -0.0000000 0.0000000 -0.0000000 2.2269851 0.0000000 0.0000000 0.0000000 2.7509836 13 Sn 4.6011514 0.1549863 0.0000000 0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 14 Sn 4.6011514 -0.1549863 0.0000000 -0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 15 Sn 4.6011514 0.1549863 0.0000000 0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 16 Sn 4.6011514 -0.1549863 0.0000000 -0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxy) 0.00000001 (xxy) 0.00000001 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:06]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.040080115000000 4.040080115000000 7.075214825000000 b 4.040080115000000 -4.040080115000000 7.075214825000000 c 4.040080115000000 4.040080115000000 -7.075214825000000 Atomic positions (fractional): 1 Br 0.70149224522820 0.20149224522820 0.18165911695687 79.904 2 Br 0.98016687172867 0.48016687172867 0.18165911695687 79.904 3 Br 0.29850775477180 0.79850775477180 0.81834088304313 79.904 4 Br 0.79850775477180 0.98016687172867 0.50000000000000 79.904 5 Br 0.48016687172867 0.29850775477180 0.50000000000000 79.904 6 Br 0.20149224522820 0.01983312827133 0.50000000000000 79.904 7 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 8 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 9 Br 0.01983312827133 0.51983312827133 0.81834088304313 79.904 10 Br 0.51983312827133 0.70149224522820 0.50000000000000 79.904 11 In 0.25000000000000 0.25000000000000 0.00000000000000 114.818 12 In 0.75000000000000 0.75000000000000 0.00000000000000 114.818 13 Sn 0.16237319726155 0.33762680273844 0.50000000000000 118.710 14 Sn 0.66237319726155 0.16237319726155 0.82474639452311 118.710 15 Sn 0.83762680273845 0.66237319726155 0.50000000000000 118.710 16 Sn 0.33762680273844 0.83762680273845 0.17525360547689 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.160320460000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.160320460000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.150429650000000 Atomic positions (fractional): 1 Br 0.42041477923922 0.17041477923922 0.36066268674977 79.904 > 1 2 Br 0.92041477923922 0.17041477923922 0.36066268674977 79.904 > 1 3 Br 0.42041477923922 0.67041477923922 0.36066268674977 79.904 > 1 4 Br 0.92041477923922 0.67041477923922 0.36066268674977 79.904 > 1 5 Br 0.17041477923922 0.42041477923922 0.13933731325023 79.904 > 5 6 Br 0.67041477923922 0.42041477923922 0.13933731325023 79.904 > 5 7 Br 0.17041477923922 0.92041477923922 0.13933731325023 79.904 > 5 8 Br 0.67041477923922 0.92041477923922 0.13933731325023 79.904 > 5 9 Br 0.32958522076078 0.07958522076078 0.13933731325023 79.904 > 9 10 Br 0.82958522076078 0.07958522076078 0.13933731325023 79.904 > 9 11 Br 0.32958522076078 0.57958522076078 0.13933731325023 79.904 > 9 12 Br 0.82958522076078 0.57958522076078 0.13933731325023 79.904 > 9 13 Br 0.42041477923922 0.32958522076078 0.13933731325023 79.904 > 13 14 Br 0.92041477923922 0.32958522076078 0.13933731325023 79.904 > 13 15 Br 0.42041477923922 0.82958522076078 0.13933731325023 79.904 > 13 16 Br 0.92041477923922 0.82958522076078 0.13933731325023 79.904 > 13 17 Br 0.07958522076078 0.17041477923922 0.13933731325023 79.904 > 17 18 Br 0.57958522076078 0.17041477923922 0.13933731325023 79.904 > 17 19 Br 0.07958522076078 0.67041477923922 0.13933731325023 79.904 > 17 20 Br 0.57958522076078 0.67041477923922 0.13933731325023 79.904 > 17 21 Br 0.32958522076078 0.42041477923922 0.36066268674977 79.904 > 21 22 Br 0.82958522076078 0.42041477923922 0.36066268674977 79.904 > 21 23 Br 0.32958522076078 0.92041477923922 0.36066268674977 79.904 > 21 24 Br 0.82958522076078 0.92041477923922 0.36066268674977 79.904 > 21 25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 25 26 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 25 27 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 25 28 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 25 29 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 29 30 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 29 31 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 29 32 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 29 33 Br 0.07958522076078 0.32958522076078 0.36066268674977 79.904 > 33 34 Br 0.57958522076078 0.32958522076078 0.36066268674977 79.904 > 33 35 Br 0.07958522076078 0.82958522076078 0.36066268674977 79.904 > 33 36 Br 0.57958522076078 0.82958522076078 0.36066268674977 79.904 > 33 37 Br 0.17041477923922 0.07958522076078 0.36066268674977 79.904 > 37 38 Br 0.67041477923922 0.07958522076078 0.36066268674977 79.904 > 37 39 Br 0.17041477923922 0.57958522076078 0.36066268674977 79.904 > 37 40 Br 0.67041477923922 0.57958522076078 0.36066268674977 79.904 > 37 41 Br 0.17041477923922 0.42041477923922 0.86066268674977 79.904 > 1 42 Br 0.67041477923922 0.42041477923922 0.86066268674977 79.904 > 1 43 Br 0.17041477923922 0.92041477923922 0.86066268674977 79.904 > 1 44 Br 0.67041477923922 0.92041477923922 0.86066268674977 79.904 > 1 45 Br 0.42041477923922 0.17041477923922 0.63933731325023 79.904 > 5 46 Br 0.92041477923922 0.17041477923922 0.63933731325023 79.904 > 5 47 Br 0.42041477923922 0.67041477923922 0.63933731325023 79.904 > 5 48 Br 0.92041477923922 0.67041477923922 0.63933731325023 79.904 > 5 49 Br 0.07958522076078 0.32958522076078 0.63933731325023 79.904 > 9 50 Br 0.57958522076078 0.32958522076078 0.63933731325023 79.904 > 9 51 Br 0.07958522076078 0.82958522076078 0.63933731325023 79.904 > 9 52 Br 0.57958522076078 0.82958522076078 0.63933731325023 79.904 > 9 53 Br 0.17041477923922 0.07958522076078 0.63933731325023 79.904 > 13 54 Br 0.67041477923922 0.07958522076078 0.63933731325023 79.904 > 13 55 Br 0.17041477923922 0.57958522076078 0.63933731325023 79.904 > 13 56 Br 0.67041477923922 0.57958522076078 0.63933731325023 79.904 > 13 57 Br 0.32958522076078 0.42041477923922 0.63933731325023 79.904 > 17 58 Br 0.82958522076078 0.42041477923922 0.63933731325023 79.904 > 17 59 Br 0.32958522076078 0.92041477923922 0.63933731325023 79.904 > 17 60 Br 0.82958522076078 0.92041477923922 0.63933731325023 79.904 > 17 61 Br 0.07958522076078 0.17041477923922 0.86066268674977 79.904 > 21 62 Br 0.57958522076078 0.17041477923922 0.86066268674977 79.904 > 21 63 Br 0.07958522076078 0.67041477923922 0.86066268674977 79.904 > 21 64 Br 0.57958522076078 0.67041477923922 0.86066268674977 79.904 > 21 65 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 25 66 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 25 67 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 25 68 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 25 69 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 29 70 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 29 71 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 29 72 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 29 73 Br 0.32958522076078 0.07958522076078 0.86066268674977 79.904 > 33 74 Br 0.82958522076078 0.07958522076078 0.86066268674977 79.904 > 33 75 Br 0.32958522076078 0.57958522076078 0.86066268674977 79.904 > 33 76 Br 0.82958522076078 0.57958522076078 0.86066268674977 79.904 > 33 77 Br 0.42041477923922 0.32958522076078 0.86066268674977 79.904 > 37 78 Br 0.92041477923922 0.32958522076078 0.86066268674977 79.904 > 37 79 Br 0.42041477923922 0.82958522076078 0.86066268674977 79.904 > 37 80 Br 0.92041477923922 0.82958522076078 0.86066268674977 79.904 > 37 81 In 0.00000000000000 0.00000000000000 0.25000000000000 114.818 > 81 82 In 0.50000000000000 0.00000000000000 0.25000000000000 114.818 > 81 83 In 0.00000000000000 0.50000000000000 0.25000000000000 114.818 > 81 84 In 0.50000000000000 0.50000000000000 0.25000000000000 114.818 > 81 85 In 0.25000000000000 0.25000000000000 0.25000000000000 114.818 > 85 86 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 85 87 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 85 88 In 0.75000000000000 0.75000000000000 0.25000000000000 114.818 > 85 89 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 81 90 In 0.75000000000000 0.25000000000000 0.75000000000000 114.818 > 81 91 In 0.25000000000000 0.75000000000000 0.75000000000000 114.818 > 81 92 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 81 93 In 0.00000000000000 0.00000000000000 0.75000000000000 114.818 > 85 94 In 0.50000000000000 0.00000000000000 0.75000000000000 114.818 > 85 95 In 0.00000000000000 0.50000000000000 0.75000000000000 114.818 > 85 96 In 0.50000000000000 0.50000000000000 0.75000000000000 114.818 > 85 97 Sn 0.16881340136922 0.08118659863078 0.00000000000000 118.710 > 97 98 Sn 0.66881340136922 0.08118659863078 0.00000000000000 118.710 > 97 99 Sn 0.16881340136922 0.58118659863078 0.00000000000000 118.710 > 97 100 Sn 0.66881340136922 0.58118659863078 0.00000000000000 118.710 > 97 101 Sn 0.08118659863078 0.33118659863078 0.00000000000000 118.710 > 101 102 Sn 0.58118659863078 0.33118659863078 0.00000000000000 118.710 > 101 103 Sn 0.08118659863078 0.83118659863078 0.00000000000000 118.710 > 101 104 Sn 0.58118659863078 0.83118659863078 0.00000000000000 118.710 > 101 105 Sn 0.33118659863078 0.41881340136922 0.00000000000000 118.710 > 105 106 Sn 0.83118659863078 0.41881340136922 0.00000000000000 118.710 > 105 107 Sn 0.33118659863078 0.91881340136922 0.00000000000000 118.710 > 105 108 Sn 0.83118659863078 0.91881340136922 0.00000000000000 118.710 > 105 109 Sn 0.41881340136922 0.16881340136922 0.00000000000000 118.710 > 109 110 Sn 0.91881340136922 0.16881340136922 0.00000000000000 118.710 > 109 111 Sn 0.41881340136922 0.66881340136922 0.00000000000000 118.710 > 109 112 Sn 0.91881340136922 0.66881340136922 0.00000000000000 118.710 > 109 113 Sn 0.41881340136922 0.33118659863078 0.50000000000000 118.710 > 97 114 Sn 0.91881340136922 0.33118659863078 0.50000000000000 118.710 > 97 115 Sn 0.41881340136922 0.83118659863078 0.50000000000000 118.710 > 97 116 Sn 0.91881340136922 0.83118659863078 0.50000000000000 118.710 > 97 117 Sn 0.33118659863078 0.08118659863078 0.50000000000000 118.710 > 101 118 Sn 0.83118659863078 0.08118659863078 0.50000000000000 118.710 > 101 119 Sn 0.33118659863078 0.58118659863078 0.50000000000000 118.710 > 101 120 Sn 0.83118659863078 0.58118659863078 0.50000000000000 118.710 > 101 121 Sn 0.08118659863078 0.16881340136922 0.50000000000000 118.710 > 105 122 Sn 0.58118659863078 0.16881340136922 0.50000000000000 118.710 > 105 123 Sn 0.08118659863078 0.66881340136922 0.50000000000000 118.710 > 105 124 Sn 0.58118659863078 0.66881340136922 0.50000000000000 118.710 > 105 125 Sn 0.16881340136922 0.41881340136922 0.50000000000000 118.710 > 109 126 Sn 0.66881340136922 0.41881340136922 0.50000000000000 118.710 > 109 127 Sn 0.16881340136922 0.91881340136922 0.50000000000000 118.710 > 109 128 Sn 0.66881340136922 0.91881340136922 0.50000000000000 118.710 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0019701 0.0000000 0.0000000 0.0000000 8.0019701 0.0000000 0.0000000 0.0000000 6.3786492 -------------------------- Born effective charges -------------------------- 1 Br -2.0651110 -0.0935059 0.0696687 -0.0935059 -2.0651110 0.0696687 -0.0163800 -0.0163800 -1.7839650 2 Br -2.0651110 -0.0935059 -0.0696687 -0.0935059 -2.0651110 -0.0696687 0.0163800 0.0163800 -1.7839650 3 Br -2.0651110 -0.0935059 0.0696687 -0.0935059 -2.0651110 0.0696687 -0.0163800 -0.0163800 -1.7839650 4 Br -2.0651110 0.0935059 -0.0696687 0.0935059 -2.0651110 0.0696687 0.0163800 -0.0163800 -1.7839650 5 Br -2.0651110 0.0935059 0.0696687 0.0935059 -2.0651110 -0.0696687 -0.0163800 0.0163800 -1.7839650 6 Br -2.0651110 0.0935059 -0.0696687 0.0935059 -2.0651110 0.0696687 0.0163800 -0.0163800 -1.7839650 7 Br -3.1688439 0.0645564 0.0000000 -0.0645564 -3.1688439 0.0000000 0.0000000 0.0000000 -1.1524835 8 Br -3.1688439 -0.0645564 0.0000000 0.0645564 -3.1688439 0.0000000 0.0000000 0.0000000 -1.1524835 9 Br -2.0651110 -0.0935059 -0.0696687 -0.0935059 -2.0651110 -0.0696687 0.0163800 0.0163800 -1.7839650 10 Br -2.0651110 0.0935059 0.0696687 0.0935059 -2.0651110 -0.0696687 -0.0163800 0.0163800 -1.7839650 11 In 2.2269851 -0.0000000 0.0000000 -0.0000000 2.2269851 0.0000000 0.0000000 0.0000000 2.7509836 12 In 2.2269851 -0.0000000 0.0000000 -0.0000000 2.2269851 0.0000000 0.0000000 0.0000000 2.7509836 13 Sn 4.6011514 0.1549863 0.0000000 0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 14 Sn 4.6011514 -0.1549863 0.0000000 -0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 15 Sn 4.6011514 0.1549863 0.0000000 0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 16 Sn 4.6011514 -0.1549863 0.0000000 -0.1549863 4.6011514 0.0000000 0.0000000 0.0000000 2.7686800 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxy) 0.00000001 (xxy) 0.00000001 (xyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 6 24 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.047 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 -6.241 0.404) 6.254 0.728 ( -0.000 6.241 -0.404) 6.254 0.881 ( 0.000 -2.028 -1.883) 2.767 0.881 ( -0.000 2.028 1.883) 2.767 0.988 ( 0.000 -1.650 0.192) 1.661 0.988 ( -0.000 1.650 -0.192) 1.661 1.115 ( 0.000 -1.566 -0.721) 1.724 1.115 ( -0.000 1.566 0.721) 1.724 1.160 ( 0.000 -7.678 -0.438) 7.690 1.160 ( -0.000 7.678 0.438) 7.690 1.360 ( 0.000 -8.320 -3.453) 9.008 1.360 ( -0.000 8.320 3.453) 9.008 1.537 ( 0.000 -6.760 2.536) 7.220 1.537 ( -0.000 6.760 -2.536) 7.220 1.623 ( 0.000 -1.415 -2.621) 2.978 1.623 ( -0.000 1.415 2.621) 2.978 1.702 ( 0.000 -4.276 0.389) 4.294 1.702 ( -0.000 4.276 -0.389) 4.294 1.763 ( 0.000 -7.635 -0.155) 7.636 1.763 ( -0.000 7.635 0.155) 7.636 1.988 ( 0.000 -3.705 -1.998) 4.210 1.988 ( -0.000 3.705 1.998) 4.210 2.063 ( 0.000 1.044 -1.221) 1.606 2.063 ( -0.000 -1.044 1.221) 1.606 2.219 ( 0.000 0.127 -1.910) 1.914 2.219 ( -0.000 -0.127 1.910) 1.914 2.373 ( 0.000 3.556 -3.094) 4.714 2.373 ( -0.000 -3.556 3.094) 4.714 2.514 ( 0.000 -3.328 -2.563) 4.201 2.514 ( -0.000 3.328 2.563) 4.201 2.687 ( 0.000 0.492 -1.926) 1.988 2.687 ( -0.000 -0.492 1.926) 1.988 2.887 ( 0.000 -2.663 -4.066) 4.861 2.887 ( -0.000 2.663 4.066) 4.861 3.128 ( 0.000 0.877 -1.022) 1.347 3.128 ( -0.000 -0.877 1.022) 1.347 3.447 ( 0.000 -1.962 -0.320) 1.988 3.447 ( -0.000 1.962 0.320) 1.988 3.507 ( 0.000 -4.846 -0.033) 4.847 3.507 ( -0.000 4.846 0.033) 4.847 3.708 ( 0.000 2.698 -5.350) 5.992 3.708 ( -0.000 -2.698 5.350) 5.992 4.022 ( 0.000 -2.844 0.911) 2.987 4.022 ( -0.000 2.844 -0.911) 2.987 4.266 ( 0.000 -12.723 6.902) 14.475 4.266 ( -0.000 12.723 -6.902) 14.475 4.653 ( 0.000 4.126 -3.537) 5.434 4.653 ( -0.000 -4.126 3.537) 5.434 ======================= Grid point 3 (3/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 2.511 -5.883 -3.154) 7.132 0.740 ( -1.020 -8.413 -5.126) 9.905 0.843 ( 1.540 1.629 -2.126) 3.090 0.881 ( -0.079 -0.757 -1.381) 1.577 0.948 ( -1.666 -1.001 1.727) 2.600 1.007 ( -0.050 -0.289 1.185) 1.221 1.023 ( -0.975 -0.632 -0.288) 1.197 1.112 ( 0.202 0.399 -1.014) 1.108 1.140 ( -0.013 0.637 -0.932) 1.129 1.221 ( 3.763 -6.524 -1.270) 7.637 1.248 ( 1.266 -0.599 -1.066) 1.760 1.351 ( -6.014 -1.589 0.326) 6.229 1.462 ( -2.255 -3.993 -3.571) 5.812 1.508 ( 2.440 0.794 2.377) 3.498 1.569 ( 0.008 0.209 -1.011) 1.033 1.610 ( -1.778 -1.822 -0.421) 2.581 1.655 ( -7.226 9.943 -3.180) 12.696 1.772 ( -0.405 3.446 0.220) 3.476 1.840 ( -0.366 6.789 1.158) 6.897 1.938 ( -3.624 4.016 0.472) 5.430 1.976 ( 2.289 -1.024 -2.406) 3.475 2.047 ( -1.062 0.864 -0.241) 1.390 2.084 ( 0.350 3.532 -0.491) 3.583 2.117 ( -0.761 5.969 -0.965) 6.094 2.210 ( 2.503 -2.173 -0.129) 3.317 2.274 ( 1.486 -1.867 1.180) 2.662 2.296 ( 1.417 -1.055 4.225) 4.580 2.413 ( 0.338 -0.433 2.956) 3.006 2.468 ( 2.471 -1.843 -0.679) 3.156 2.545 ( -1.119 -1.493 3.183) 3.690 2.626 ( 0.112 -3.046 -0.141) 3.051 2.685 ( -0.364 0.150 -1.868) 1.909 2.858 ( -1.408 1.301 -3.466) 3.961 2.934 ( -2.136 3.505 4.450) 6.054 3.141 ( 2.671 -1.482 -0.347) 3.075 3.164 ( 4.528 -1.100 -0.018) 4.659 3.343 ( -1.904 -5.625 -0.054) 5.938 3.463 ( 1.384 -1.341 0.086) 1.929 3.506 ( 4.497 -0.255 3.345) 5.610 3.614 ( 0.555 -3.052 6.264) 6.991 3.639 ( 2.799 0.953 0.830) 3.071 3.731 ( 1.948 -0.990 -0.553) 2.254 3.926 ( -2.852 -6.562 3.067) 7.785 3.962 ( -2.243 -1.184 1.500) 2.946 4.017 ( -4.538 -2.646 -0.125) 5.254 4.400 ( 0.800 0.595 -3.685) 3.817 4.679 ( -3.165 7.472 0.299) 8.121 4.748 ( -0.588 3.596 -1.655) 4.002 ======================= Grid point 4 (4/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 8.142 8.142 0.000) 11.515 0.390 ( 8.591 8.591 0.000) 12.150 0.773 ( 14.814 14.814 0.000) 20.950 0.827 ( 0.310 0.310 0.000) 0.438 0.841 ( 0.928 0.928 0.000) 1.313 0.982 ( -0.353 -0.353 0.000) 0.499 1.041 ( 2.006 2.006 0.000) 2.837 1.089 ( -0.283 -0.283 0.000) 0.400 1.106 ( 5.199 5.199 0.000) 7.353 1.127 ( 0.603 0.603 0.000) 0.852 1.129 ( -2.857 -2.857 0.000) 4.041 1.143 ( 4.319 4.319 0.000) 6.108 1.516 ( -5.081 -5.081 0.000) 7.186 1.540 ( -2.274 -2.274 0.000) 3.216 1.625 ( -7.415 -7.415 0.000) 10.486 1.648 ( -1.239 -1.239 0.000) 1.752 1.755 ( -7.392 -7.392 0.000) 10.453 1.897 ( -1.198 -1.198 0.000) 1.695 1.904 ( 2.740 2.740 0.000) 3.875 1.970 ( -3.711 -3.711 0.000) 5.249 2.003 ( -0.717 -0.717 0.000) 1.014 2.069 ( -0.919 -0.919 0.000) 1.300 2.105 ( -3.116 -3.116 0.000) 4.407 2.153 ( -4.104 -4.104 0.000) 5.804 2.273 ( -0.790 -0.790 0.000) 1.117 2.316 ( 2.270 2.270 0.000) 3.211 2.331 ( 2.347 2.347 0.000) 3.319 2.398 ( 1.278 1.278 0.000) 1.808 2.446 ( 0.765 0.765 0.000) 1.081 2.504 ( 2.841 2.841 0.000) 4.017 2.616 ( -1.223 -1.223 0.000) 1.730 2.723 ( -0.678 -0.678 0.000) 0.958 2.832 ( -2.369 -2.369 0.000) 3.350 3.086 ( 1.248 1.248 0.000) 1.764 3.102 ( 5.402 5.402 0.000) 7.640 3.122 ( -3.065 -3.065 0.000) 4.335 3.272 ( 0.007 0.007 0.000) 0.010 3.478 ( -1.043 -1.043 0.000) 1.475 3.634 ( 2.048 2.048 0.000) 2.896 3.643 ( 0.818 0.818 0.000) 1.156 3.654 ( 1.156 1.156 0.000) 1.635 3.795 ( 6.201 6.201 0.000) 8.770 3.895 ( 0.831 0.831 0.000) 1.175 4.048 ( -0.098 -0.098 0.000) 0.139 4.049 ( -4.377 -4.377 0.000) 6.190 4.332 ( -4.835 -4.835 0.000) 6.837 4.701 ( -0.672 -0.672 0.000) 0.950 4.792 ( -0.853 -0.853 0.000) 1.206 ======================= Grid point 5 (5/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 4.077 4.077 0.000) 5.766 0.691 ( 5.555 5.555 0.000) 7.855 0.820 ( -0.341 -0.341 0.000) 0.482 0.870 ( 0.483 0.483 0.000) 0.683 0.941 ( -1.530 -1.530 0.000) 2.164 1.020 ( -2.013 -2.013 0.000) 2.846 1.058 ( 2.583 2.583 0.000) 3.653 1.074 ( -0.666 -0.666 0.000) 0.942 1.097 ( 0.728 0.728 0.000) 1.030 1.175 ( -9.158 -9.158 0.000) 12.952 1.275 ( 5.405 5.405 0.000) 7.644 1.300 ( 0.362 0.362 0.000) 0.512 1.330 ( -1.918 -1.918 0.000) 2.713 1.472 ( 0.087 0.087 0.000) 0.123 1.537 ( -3.486 -3.486 0.000) 4.930 1.560 ( 1.985 1.985 0.000) 2.807 1.675 ( 9.619 9.619 0.000) 13.604 1.714 ( -4.872 -4.872 0.000) 6.891 1.867 ( -6.230 -6.230 0.000) 8.810 1.895 ( -0.983 -0.983 0.000) 1.390 1.979 ( -2.550 -2.550 0.000) 3.607 2.006 ( 1.044 1.044 0.000) 1.476 2.015 ( -0.443 -0.443 0.000) 0.626 2.127 ( 3.398 3.398 0.000) 4.806 2.277 ( 0.349 0.349 0.000) 0.493 2.388 ( 1.338 1.338 0.000) 1.892 2.406 ( 1.169 1.169 0.000) 1.653 2.446 ( 0.867 0.867 0.000) 1.226 2.462 ( -0.267 -0.267 0.000) 0.377 2.530 ( -0.813 -0.813 0.000) 1.150 2.607 ( -2.799 -2.799 0.000) 3.958 2.641 ( 1.753 1.753 0.000) 2.479 2.781 ( -1.356 -1.356 0.000) 1.918 2.977 ( -3.421 -3.421 0.000) 4.838 3.165 ( 2.919 2.919 0.000) 4.129 3.278 ( -0.258 -0.258 0.000) 0.365 3.336 ( 5.552 5.552 0.000) 7.851 3.471 ( 0.900 0.900 0.000) 1.272 3.602 ( -3.926 -3.926 0.000) 5.553 3.663 ( -0.331 -0.331 0.000) 0.468 3.700 ( 0.903 0.903 0.000) 1.277 3.857 ( -2.953 -2.953 0.000) 4.176 3.862 ( -3.617 -3.617 0.000) 5.115 4.033 ( 3.315 3.315 0.000) 4.688 4.041 ( 0.152 0.152 0.000) 0.215 4.085 ( -5.157 -5.157 0.000) 7.294 4.645 ( -1.845 -1.845 0.000) 2.609 4.776 ( 0.158 0.158 0.000) 0.223 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.817 ( -0.000 -0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.532 ( -0.000 -0.000 0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 15 (7/42) ======================= q-point: (-0.21 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 -9.681 -6.226) 11.510 0.418 ( 0.000 -12.964 -6.761) 14.622 0.685 ( 0.000 -19.165 -12.557) 22.913 0.816 ( 0.000 -0.203 0.140) 0.247 0.831 ( 0.000 -2.037 -0.415) 2.079 0.997 ( 0.000 -1.639 -0.107) 1.642 1.022 ( 0.000 -2.191 1.453) 2.629 1.030 ( 0.000 -0.705 -0.686) 0.984 1.072 ( -0.000 0.429 2.326) 2.366 1.128 ( 0.000 -0.860 -1.131) 1.421 1.142 ( 0.000 0.233 -0.392) 0.457 1.177 ( 0.000 -4.704 -3.032) 5.597 1.575 ( -0.000 4.881 0.248) 4.887 1.600 ( -0.000 2.700 3.783) 4.648 1.607 ( -0.000 0.958 -0.245) 0.989 1.761 ( -0.000 9.677 -1.300) 9.764 1.826 ( 0.000 0.459 -1.339) 1.416 1.881 ( 0.000 0.574 -2.630) 2.692 1.915 ( -0.000 3.154 0.022) 3.154 1.974 ( -0.000 7.442 0.863) 7.492 2.029 ( 0.000 3.060 -2.611) 4.023 2.110 ( -0.000 1.399 0.785) 1.604 2.148 ( -0.000 1.898 3.403) 3.897 2.190 ( 0.000 0.403 -0.708) 0.815 2.222 ( 0.000 0.923 -1.338) 1.625 2.268 ( -0.000 5.597 0.481) 5.617 2.345 ( 0.000 -4.534 -1.673) 4.833 2.362 ( -0.000 -0.647 3.628) 3.685 2.443 ( -0.000 -5.243 6.641) 8.461 2.471 ( 0.000 -4.498 -2.040) 4.939 2.495 ( -0.000 -7.405 6.140) 9.619 2.778 ( 0.000 -3.223 -2.170) 3.886 2.849 ( -0.000 5.559 3.342) 6.486 2.999 ( 0.000 -3.707 -1.994) 4.209 3.090 ( -0.000 1.379 2.118) 2.527 3.133 ( -0.000 -0.058 1.706) 1.707 3.298 ( 0.000 -0.685 -0.659) 0.951 3.442 ( -0.000 -12.757 15.968) 20.438 3.485 ( -0.000 1.496 1.135) 1.878 3.617 ( -0.000 0.297 0.153) 0.334 3.641 ( 0.000 -3.226 0.633) 3.288 3.667 ( -0.000 -6.215 8.523) 10.549 3.754 ( 0.000 -10.687 0.706) 10.710 3.994 ( -0.000 0.834 2.327) 2.472 4.128 ( -0.000 1.607 -0.480) 1.677 4.263 ( 0.000 -7.192 3.287) 7.908 4.802 ( -0.000 2.343 -1.036) 2.562 4.902 ( -0.000 14.014 -8.974) 16.641 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.000 10.471 1.099) 10.529 0.677 ( -0.000 11.084 3.779) 11.711 0.799 ( 0.000 -2.333 0.401) 2.367 0.869 ( -0.000 2.257 0.373) 2.288 0.985 ( -0.000 4.466 2.334) 5.039 1.006 ( 0.000 -0.917 -2.148) 2.336 1.062 ( -0.000 1.735 -1.179) 2.098 1.096 ( -0.000 -0.631 0.771) 0.996 1.126 ( -0.000 6.975 2.831) 7.527 1.129 ( -0.000 1.191 0.255) 1.218 1.172 ( -0.000 11.512 1.793) 11.650 1.368 ( -0.000 10.576 3.620) 11.178 1.497 ( 0.000 -5.519 -3.049) 6.305 1.510 ( 0.000 0.368 -0.467) 0.594 1.583 ( 0.000 -6.987 0.371) 6.997 1.623 ( -0.000 2.390 1.080) 2.622 1.687 ( 0.000 -8.552 2.940) 9.044 1.795 ( 0.000 -6.669 -0.947) 6.736 1.852 ( 0.000 -4.997 -0.208) 5.001 1.931 ( 0.000 -3.330 -0.074) 3.331 1.952 ( 0.000 -2.879 -0.122) 2.881 2.031 ( -0.000 -0.251 2.756) 2.768 2.091 ( 0.000 -3.580 -0.786) 3.665 2.125 ( 0.000 -6.475 -0.169) 6.477 2.211 ( 0.000 -0.674 -0.462) 0.817 2.236 ( 0.000 2.139 -1.857) 2.832 2.377 ( -0.000 -0.961 3.235) 3.374 2.394 ( 0.000 2.295 -5.186) 5.671 2.504 ( 0.000 0.195 -4.437) 4.442 2.567 ( -0.000 4.507 2.817) 5.315 2.620 ( -0.000 5.937 -0.097) 5.938 2.717 ( 0.000 -7.393 -2.761) 7.892 2.799 ( -0.000 0.318 3.447) 3.462 3.027 ( 0.000 -3.555 -3.620) 5.074 3.091 ( -0.000 3.898 0.042) 3.898 3.117 ( -0.000 -1.044 1.438) 1.777 3.372 ( -0.000 5.327 -0.356) 5.339 3.463 ( 0.000 -0.544 -0.387) 0.668 3.510 ( 0.000 -1.297 -3.277) 3.524 3.589 ( 0.000 -2.912 0.790) 3.017 3.685 ( -0.000 0.247 0.905) 0.938 3.778 ( 0.000 3.841 -10.008) 10.719 4.003 ( 0.000 1.303 -2.336) 2.675 4.027 ( -0.000 13.627 -2.569) 13.867 4.086 ( -0.000 -0.921 0.690) 1.150 4.310 ( -0.000 -4.126 5.094) 6.556 4.704 ( 0.000 -3.983 0.079) 3.983 4.725 ( 0.000 -5.240 1.210) 5.378 ======================= Grid point 17 (9/42) ======================= q-point: ( 0.29 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 1.359 -3.004 0.482) 3.332 0.755 ( 2.346 5.418 0.225) 5.908 0.837 ( -1.045 5.887 1.348) 6.129 0.885 ( -1.431 0.158 -0.668) 1.587 0.995 ( -0.469 -1.300 -1.451) 2.004 1.010 ( -0.381 1.478 -2.042) 2.549 1.096 ( -1.452 0.362 1.654) 2.230 1.113 ( -0.807 1.304 -0.254) 1.555 1.138 ( -2.780 -7.020 -1.041) 7.622 1.162 ( -1.469 5.946 -2.095) 6.473 1.320 ( 2.475 5.796 3.011) 6.985 1.382 ( -6.410 -5.307 0.494) 8.336 1.420 ( -1.498 -6.203 0.298) 6.388 1.459 ( -7.014 5.889 -0.372) 9.166 1.583 ( 1.378 7.077 2.148) 7.523 1.648 ( -3.149 0.779 1.192) 3.456 1.677 ( -0.177 -1.578 -1.950) 2.515 1.727 ( -0.002 -2.082 -1.402) 2.510 1.777 ( 1.376 -3.631 1.381) 4.121 1.818 ( 3.449 5.060 -0.610) 6.154 1.985 ( -0.327 0.531 0.667) 0.913 2.004 ( 1.502 2.133 0.463) 2.650 2.035 ( -1.119 0.235 -0.143) 1.152 2.096 ( 2.251 -0.602 -2.148) 3.170 2.216 ( 1.508 0.337 0.799) 1.739 2.291 ( 3.294 -1.167 -1.003) 3.636 2.331 ( 1.268 -3.860 2.129) 4.587 2.430 ( -0.195 -0.799 -2.936) 3.049 2.472 ( -0.068 -1.434 1.769) 2.278 2.548 ( -0.221 -4.567 -1.481) 4.806 2.642 ( -0.839 2.535 2.461) 3.631 2.715 ( -0.424 2.360 -1.514) 2.835 2.805 ( -1.565 1.278 2.886) 3.523 2.932 ( -2.117 -2.848 -3.140) 4.738 3.143 ( 3.353 0.504 1.134) 3.575 3.180 ( 3.090 0.147 -0.666) 3.164 3.462 ( 0.772 2.547 -0.452) 2.699 3.473 ( -0.037 -5.170 -0.810) 5.233 3.504 ( 0.271 4.809 0.880) 4.897 3.530 ( 3.187 -4.344 -0.216) 5.393 3.650 ( 1.941 -4.592 3.186) 5.916 3.815 ( -0.176 -1.326 -5.290) 5.456 3.945 ( -5.020 -1.025 0.610) 5.160 3.978 ( -4.304 -1.445 -0.823) 4.614 4.118 ( -1.993 -9.105 6.432) 11.325 4.323 ( -4.534 14.924 -4.003) 16.103 4.607 ( 0.954 -4.776 2.832) 5.634 4.727 ( 1.291 1.718 -2.698) 3.449 ======================= Grid point 19 (10/42) ======================= q-point: (-0.21 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 8.995 3.908 -0.557) 9.824 0.656 ( 10.927 -0.961 -3.844) 11.623 0.815 ( -2.121 1.438 -0.921) 2.723 0.867 ( 1.508 -0.192 -0.228) 1.537 0.981 ( 1.030 -1.987 1.512) 2.701 1.000 ( 1.928 0.531 -0.507) 2.063 1.044 ( 0.072 -1.024 1.256) 1.623 1.092 ( -0.596 -0.418 -1.183) 1.389 1.118 ( 1.355 0.166 -1.384) 1.944 1.187 ( 5.435 4.423 -1.894) 7.259 1.231 ( 3.246 2.922 -0.954) 4.471 1.347 ( 9.006 -1.987 -0.943) 9.271 1.423 ( -1.557 -5.997 -0.647) 6.230 1.526 ( 0.689 1.471 -0.053) 1.625 1.554 ( -3.392 -1.531 -0.892) 3.827 1.590 ( -1.321 -2.585 -1.246) 3.159 1.609 ( -4.369 -4.706 -1.679) 6.637 1.786 ( -5.403 -1.283 1.258) 5.694 1.862 ( -4.670 0.941 0.835) 4.837 1.943 ( -6.291 -1.705 0.274) 6.524 1.962 ( 0.822 1.448 0.738) 1.821 2.025 ( -1.805 -0.576 -1.601) 2.481 2.073 ( -2.202 -1.314 -0.919) 2.724 2.108 ( -1.972 -0.604 -0.932) 2.263 2.217 ( -0.901 2.053 1.674) 2.798 2.302 ( 0.628 3.336 1.689) 3.791 2.363 ( 1.125 -0.003 1.819) 2.139 2.417 ( -0.541 1.931 0.014) 2.005 2.500 ( -0.273 -0.722 2.704) 2.812 2.550 ( 5.375 -1.102 -1.724) 5.752 2.630 ( 3.760 0.748 -0.356) 3.850 2.671 ( -4.735 -3.101 0.538) 5.686 2.809 ( -1.005 -0.178 -1.895) 2.152 3.007 ( -3.875 -2.168 3.528) 5.671 3.126 ( 1.128 1.644 -1.124) 2.289 3.167 ( 1.195 6.003 0.189) 6.124 3.344 ( 6.141 -2.132 0.132) 6.502 3.463 ( 0.163 0.393 -0.061) 0.429 3.561 ( -2.783 3.203 2.885) 5.131 3.630 ( -4.113 3.324 -0.574) 5.320 3.687 ( 0.767 0.624 -0.441) 1.083 3.805 ( 2.425 1.716 8.666) 9.161 3.967 ( 0.517 -4.793 1.220) 4.972 3.988 ( 0.303 -3.165 2.208) 3.871 4.026 ( 10.500 -2.522 0.921) 10.838 4.299 ( -6.492 -2.353 -7.392) 10.115 4.681 ( -2.717 -1.135 -0.557) 2.997 4.742 ( -3.003 0.728 1.175) 3.306 ======================= Grid point 20 (11/42) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 2.400 -2.400 -0.783) 3.483 0.819 ( 1.073 -1.073 -2.714) 3.109 0.863 ( -0.957 0.957 0.140) 1.361 0.880 ( -0.763 0.763 1.552) 1.890 0.964 ( -1.300 1.300 0.827) 2.016 0.968 ( 0.962 -0.962 -3.973) 4.200 1.047 ( 0.021 -0.021 -1.296) 1.297 1.124 ( -3.053 3.053 -1.910) 4.721 1.126 ( -1.243 1.243 0.252) 1.776 1.167 ( -6.225 6.225 0.372) 8.812 1.261 ( -1.627 1.627 -1.752) 2.892 1.326 ( 5.463 -5.463 1.196) 7.817 1.427 ( -8.105 8.105 -2.418) 11.715 1.499 ( -0.181 0.181 1.028) 1.059 1.523 ( -0.303 0.303 4.311) 4.332 1.620 ( 0.125 -0.125 -2.342) 2.349 1.649 ( 3.908 -3.908 0.025) 5.526 1.772 ( -6.464 6.464 0.324) 9.147 1.787 ( -0.904 0.904 -0.851) 1.536 1.852 ( 1.629 -1.629 1.041) 2.528 1.992 ( -0.745 0.745 2.661) 2.862 2.061 ( -4.188 4.188 -0.707) 5.964 2.108 ( -1.660 1.660 -1.474) 2.772 2.124 ( 2.330 -2.330 -5.702) 6.586 2.254 ( 1.982 -1.982 3.196) 4.250 2.289 ( 3.285 -3.285 0.460) 4.668 2.329 ( 2.554 -2.554 -1.028) 3.755 2.375 ( 2.003 -2.003 1.734) 3.321 2.452 ( 1.542 -1.542 4.049) 4.599 2.563 ( 0.883 -0.883 -1.546) 1.987 2.635 ( -0.395 0.395 -0.436) 0.709 2.706 ( -0.260 0.260 -0.650) 0.747 2.805 ( -3.152 3.152 3.106) 5.433 2.873 ( -1.457 1.457 -3.006) 3.644 3.201 ( 2.174 -2.174 -0.530) 3.119 3.278 ( 4.778 -4.778 1.239) 6.869 3.302 ( -0.187 0.187 -0.483) 0.551 3.525 ( -0.377 0.377 0.746) 0.917 3.526 ( 3.899 -3.899 -0.889) 5.585 3.568 ( 4.742 -4.742 4.126) 7.873 3.687 ( -4.829 4.829 0.573) 6.854 3.705 ( 1.257 -1.257 -1.685) 2.449 3.858 ( 2.720 -2.720 3.342) 5.096 3.906 ( -1.450 1.450 1.916) 2.806 3.987 ( 1.073 -1.073 -2.003) 2.513 4.423 ( -7.953 7.953 -4.828) 12.240 4.579 ( 0.088 -0.088 4.245) 4.246 4.765 ( -0.752 0.752 -1.866) 2.148 ======================= Grid point 22 (12/42) ======================= q-point: (-0.21 -0.04 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -2.235 2.742 -1.906) 4.018 0.797 ( 5.597 -2.889 -1.638) 6.508 0.818 ( 3.123 2.785 -1.503) 4.446 0.864 ( -1.045 -0.976 1.345) 1.963 0.959 ( 1.102 -5.921 -0.065) 6.023 0.980 ( -0.909 -3.514 1.562) 3.951 0.994 ( -0.810 -3.837 1.009) 4.049 1.053 ( 1.921 -3.693 2.841) 5.040 1.098 ( 1.093 -0.620 -0.091) 1.260 1.136 ( 0.267 -0.137 0.792) 0.847 1.262 ( -3.157 -2.286 0.202) 3.903 1.308 ( 3.399 -2.462 1.943) 4.625 1.419 ( 2.867 3.148 -2.875) 5.137 1.452 ( -3.389 1.624 -0.933) 3.872 1.571 ( -1.628 -4.041 -2.354) 4.952 1.586 ( 5.534 -1.437 -2.383) 6.195 1.675 ( 0.752 0.061 2.390) 2.506 1.710 ( -3.697 -1.168 3.241) 5.054 1.823 ( -4.604 2.852 -2.614) 6.013 1.882 ( 4.868 2.662 0.307) 5.557 1.953 ( 0.829 -2.013 -1.568) 2.683 1.998 ( -1.183 -1.952 -0.656) 2.375 2.057 ( 3.166 2.212 0.509) 3.895 2.164 ( -0.790 3.825 4.298) 5.807 2.260 ( 0.518 2.209 -2.812) 3.613 2.363 ( -2.542 2.846 -1.096) 3.971 2.382 ( -2.434 3.506 1.975) 4.703 2.420 ( -0.735 -0.702 2.613) 2.804 2.467 ( -0.793 -0.303 -2.307) 2.458 2.556 ( -0.283 1.158 1.401) 1.839 2.610 ( 2.871 -2.180 -3.307) 4.892 2.701 ( 1.298 -0.729 0.876) 1.727 2.756 ( 0.045 -2.882 -2.059) 3.542 2.884 ( -2.219 -2.018 3.249) 4.422 3.231 ( 2.272 4.522 -0.506) 5.086 3.244 ( -1.266 2.547 0.145) 2.848 3.450 ( -7.814 -1.650 -0.071) 7.987 3.468 ( 5.777 0.416 1.194) 5.913 3.530 ( 3.615 2.122 -2.141) 4.707 3.614 ( -3.996 3.943 2.229) 6.040 3.674 ( -2.050 -0.898 -2.098) 3.067 3.765 ( -2.662 -4.838 2.285) 5.976 3.862 ( 0.050 -1.307 -2.036) 2.420 3.933 ( -1.613 0.408 0.715) 1.811 4.061 ( -5.896 -2.886 -2.835) 7.150 4.199 ( 11.353 -6.710 3.282) 13.589 4.623 ( -2.444 0.462 -3.177) 4.035 4.751 ( 0.424 0.895 2.679) 2.856 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.29 -0.04 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -6.950 6.950 3.667) 10.490 0.450 ( -6.854 6.854 6.322) 11.573 0.817 ( -3.035 3.035 1.796) 4.653 0.836 ( -0.936 0.936 -0.231) 1.343 0.877 ( -9.210 9.210 7.390) 14.975 0.975 ( 0.529 -0.529 -0.891) 1.164 1.050 ( -2.469 2.469 0.868) 3.598 1.062 ( 0.726 -0.726 -2.529) 2.730 1.100 ( -5.279 5.279 -0.588) 7.488 1.129 ( 1.283 -1.283 0.125) 1.819 1.141 ( -0.635 0.635 1.631) 1.862 1.181 ( -3.689 3.689 3.657) 6.372 1.516 ( 5.213 -5.213 0.029) 7.373 1.549 ( 2.173 -2.173 0.336) 3.091 1.621 ( 0.796 -0.796 -2.566) 2.802 1.639 ( 6.988 -6.988 1.775) 10.041 1.794 ( 7.446 -7.446 3.696) 11.160 1.865 ( 1.375 -1.375 -1.713) 2.591 1.917 ( -2.265 2.265 -0.004) 3.203 1.967 ( 4.219 -4.219 0.074) 5.967 2.004 ( 1.979 -1.979 -0.129) 2.802 2.057 ( 0.375 -0.375 -0.403) 0.666 2.118 ( 1.833 -1.833 0.781) 2.707 2.175 ( 3.489 -3.489 1.839) 5.266 2.257 ( 1.132 -1.132 -1.267) 2.041 2.276 ( -0.345 0.345 -3.063) 3.102 2.329 ( -1.951 1.951 -1.131) 2.983 2.419 ( -3.196 3.196 1.171) 4.669 2.444 ( -1.276 1.276 0.364) 1.841 2.485 ( -1.371 1.371 -4.489) 4.890 2.549 ( -3.710 3.710 -2.388) 5.765 2.756 ( 2.681 -2.681 0.807) 3.877 2.833 ( 1.198 -1.198 0.760) 1.857 3.071 ( 1.506 -1.506 -2.717) 3.452 3.095 ( -5.407 5.407 -0.615) 7.671 3.110 ( 0.031 -0.031 -0.099) 0.108 3.278 ( 0.237 -0.237 0.547) 0.642 3.470 ( 0.602 -0.602 -0.980) 1.298 3.586 ( -6.216 6.216 -8.876) 12.492 3.602 ( -0.241 0.241 -2.509) 2.532 3.690 ( -1.848 1.848 1.946) 3.258 3.714 ( -3.230 3.230 -7.613) 8.878 3.807 ( -6.449 6.449 -4.430) 10.139 3.986 ( 0.474 -0.474 -2.245) 2.343 4.053 ( 4.351 -4.351 0.390) 6.166 4.334 ( -2.888 2.888 -0.326) 4.097 4.773 ( 4.015 -4.015 3.652) 6.751 4.812 ( 5.023 -5.023 3.387) 7.869 ======================= Grid point 27 (14/42) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 -6.355 -4.310) 7.678 0.761 ( 0.000 -8.736 -5.151) 10.141 0.825 ( 0.000 1.568 -2.697) 3.120 0.884 ( 0.000 -1.398 -1.211) 1.850 0.968 ( -0.000 0.237 1.942) 1.957 1.005 ( 0.000 -0.357 0.012) 0.358 1.041 ( 0.000 -2.007 1.286) 2.383 1.102 ( 0.000 -0.864 -0.279) 0.908 1.134 ( 0.000 -1.087 -0.044) 1.088 1.181 ( 0.000 -7.372 -2.641) 7.831 1.220 ( 0.000 -6.567 -2.955) 7.201 1.437 ( -0.000 2.927 3.567) 4.614 1.447 ( 0.000 -9.924 -5.089) 11.153 1.499 ( -0.000 0.223 0.752) 0.785 1.582 ( -0.000 7.345 0.068) 7.346 1.635 ( 0.000 -2.240 0.124) 2.243 1.747 ( -0.000 9.925 -3.385) 10.486 1.784 ( -0.000 5.747 0.098) 5.748 1.843 ( -0.000 6.347 0.685) 6.384 1.948 ( 0.000 -1.491 -2.608) 3.004 1.964 ( -0.000 7.118 -1.016) 7.190 2.066 ( -0.000 1.080 1.839) 2.133 2.076 ( -0.000 3.807 -2.401) 4.501 2.123 ( -0.000 6.578 -0.271) 6.584 2.198 ( -0.000 -2.110 2.161) 3.020 2.224 ( 0.000 0.572 -1.165) 1.298 2.298 ( -0.000 -2.741 5.272) 5.942 2.406 ( -0.000 -2.170 3.663) 4.257 2.443 ( 0.000 -2.541 -1.567) 2.985 2.562 ( -0.000 -0.089 4.453) 4.454 2.619 ( 0.000 -6.147 0.060) 6.147 2.692 ( -0.000 1.964 -1.190) 2.296 2.868 ( 0.000 0.176 -4.197) 4.201 2.956 ( -0.000 3.476 4.319) 5.544 3.089 ( 0.000 -3.007 0.262) 3.018 3.136 ( 0.000 0.100 -0.818) 0.824 3.367 ( 0.000 -4.859 0.188) 4.862 3.442 ( -0.000 -4.503 4.075) 6.073 3.452 ( -0.000 -0.592 0.767) 0.968 3.596 ( -0.000 1.400 0.886) 1.657 3.617 ( -0.000 -2.631 6.391) 6.912 3.707 ( 0.000 -2.509 -1.687) 3.023 3.969 ( -0.000 -1.988 1.788) 2.674 3.969 ( 0.000 -12.395 3.858) 12.982 4.096 ( -0.000 1.864 -0.461) 1.920 4.366 ( 0.000 -4.393 -1.380) 4.605 4.723 ( -0.000 12.140 -2.002) 12.304 4.753 ( -0.000 4.538 -1.913) 4.925 ======================= Grid point 28 (15/42) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( -0.000 13.315 -0.000) 13.315 0.349 ( -0.000 15.997 -0.000) 15.997 0.544 ( -0.000 25.318 -0.000) 25.318 0.820 ( -0.000 0.178 -0.000) 0.178 0.830 ( -0.000 1.397 -0.000) 1.397 0.993 ( -0.000 1.867 -0.000) 1.867 1.024 ( -0.000 0.977 -0.000) 0.977 1.035 ( -0.000 2.249 -0.000) 2.249 1.095 ( 0.000 -0.154 0.000) 0.154 1.122 ( -0.000 0.200 -0.000) 0.200 1.132 ( -0.000 7.243 -0.000) 7.243 1.155 ( 0.000 -4.524 0.000) 4.524 1.575 ( 0.000 -4.802 0.000) 4.802 1.600 ( 0.000 -2.338 0.000) 2.338 1.641 ( 0.000 -1.994 0.000) 1.994 1.741 ( 0.000 -10.071 0.000) 10.071 1.820 ( 0.000 -6.190 0.000) 6.190 1.855 ( -0.000 6.852 -0.000) 6.852 1.917 ( 0.000 -2.276 0.000) 2.276 1.983 ( 0.000 -8.971 0.000) 8.971 2.005 ( 0.000 -1.969 0.000) 1.969 2.115 ( 0.000 -6.939 0.000) 6.939 2.186 ( -0.000 4.031 -0.000) 4.031 2.190 ( 0.000 -3.112 0.000) 3.112 2.197 ( -0.000 0.484 -0.000) 0.484 2.275 ( 0.000 -4.939 0.000) 4.939 2.325 ( -0.000 3.415 -0.000) 3.415 2.402 ( -0.000 3.261 -0.000) 3.261 2.445 ( -0.000 2.005 -0.000) 2.005 2.473 ( -0.000 4.712 -0.000) 4.712 2.630 ( 0.000 -1.831 0.000) 1.831 2.727 ( -0.000 1.637 -0.000) 1.637 2.879 ( 0.000 -5.559 0.000) 5.559 2.979 ( -0.000 5.653 -0.000) 5.653 3.104 ( -0.000 0.899 -0.000) 0.899 3.157 ( 0.000 -3.182 0.000) 3.182 3.290 ( -0.000 1.548 -0.000) 1.548 3.496 ( 0.000 -1.743 0.000) 1.743 3.580 ( -0.000 1.552 -0.000) 1.552 3.603 ( 0.000 -2.092 0.000) 2.092 3.646 ( -0.000 2.742 -0.000) 2.742 3.760 ( -0.000 11.285 -0.000) 11.285 3.867 ( 0.000 -0.505 0.000) 0.505 4.048 ( -0.000 0.119 -0.000) 0.119 4.124 ( 0.000 -1.640 0.000) 1.640 4.383 ( 0.000 -5.152 0.000) 5.152 4.708 ( 0.000 -0.266 0.000) 0.266 4.793 ( 0.000 -2.295 0.000) 2.295 ======================= Grid point 29 (16/42) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 4.174 9.298 0.000) 10.192 0.620 ( -1.021 12.069 0.000) 12.112 0.808 ( 0.823 -2.501 -0.000) 2.633 0.867 ( -0.065 1.388 0.000) 1.389 0.988 ( 1.158 3.287 0.000) 3.485 1.007 ( -1.615 4.796 0.000) 5.061 1.046 ( -0.104 -2.944 -0.000) 2.945 1.089 ( -0.556 0.806 0.000) 0.979 1.097 ( -0.247 1.528 0.000) 1.548 1.171 ( 4.078 4.466 0.000) 6.048 1.220 ( 3.428 4.117 0.000) 5.357 1.334 ( -0.025 11.267 0.000) 11.267 1.422 ( -7.610 -3.429 -0.000) 8.347 1.523 ( -1.318 -2.738 -0.000) 3.039 1.542 ( -1.231 0.023 -0.000) 1.231 1.580 ( -3.608 -3.554 -0.000) 5.065 1.595 ( -1.740 -1.809 -0.000) 2.510 1.802 ( -2.055 -7.239 -0.000) 7.525 1.865 ( 1.769 -2.430 -0.000) 3.006 1.947 ( -0.445 -8.065 -0.000) 8.077 1.988 ( 0.412 -2.153 -0.000) 2.192 1.997 ( 1.455 2.419 0.000) 2.823 2.063 ( -3.754 -5.120 -0.000) 6.349 2.092 ( -0.390 1.452 0.000) 1.503 2.246 ( 1.657 -1.252 -0.000) 2.077 2.317 ( 4.349 -0.940 0.000) 4.449 2.358 ( 2.142 -0.891 -0.000) 2.320 2.449 ( -0.790 2.567 0.000) 2.686 2.496 ( -1.897 3.230 0.000) 3.746 2.548 ( -0.489 -0.579 -0.000) 0.758 2.624 ( 0.309 4.283 0.000) 4.294 2.675 ( -3.702 -4.453 -0.000) 5.791 2.793 ( 0.410 -1.147 -0.000) 1.218 3.044 ( -2.715 -4.234 -0.000) 5.029 3.111 ( 2.110 1.121 0.000) 2.389 3.169 ( 6.318 1.324 0.000) 6.455 3.345 ( -2.207 6.463 0.000) 6.830 3.463 ( -0.004 -0.326 -0.000) 0.326 3.601 ( 1.695 -3.855 -0.000) 4.211 3.613 ( 5.421 -3.718 -0.000) 6.573 3.678 ( -0.073 0.045 0.000) 0.086 3.895 ( 0.029 -0.382 -0.000) 0.383 3.975 ( -6.260 -2.451 -0.000) 6.723 4.030 ( -1.854 14.635 0.000) 14.752 4.052 ( -1.364 -0.099 -0.000) 1.368 4.191 ( -3.805 -8.575 -0.000) 9.381 4.673 ( -1.218 -2.507 -0.000) 2.787 4.759 ( 1.704 -1.718 -0.000) 2.420 ======================= Grid point 30 (17/42) ======================= q-point: (-0.42 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 2.843 -2.843 -8.887) 9.754 0.578 ( 5.204 -5.204 -7.462) 10.481 0.844 ( 0.865 -0.865 -1.265) 1.760 0.853 ( 1.318 -1.318 -2.790) 3.355 0.948 ( -0.775 0.775 2.209) 2.466 1.011 ( -0.439 0.439 3.119) 3.181 1.013 ( 1.796 -1.796 -4.773) 5.407 1.064 ( 8.451 -8.451 -0.872) 11.983 1.091 ( 4.277 -4.277 -0.558) 6.074 1.133 ( -0.731 0.731 -0.285) 1.073 1.191 ( 0.229 -0.229 -4.146) 4.159 1.263 ( 3.447 -3.447 -5.316) 7.213 1.520 ( -5.057 5.057 -0.586) 7.175 1.535 ( -1.015 1.015 1.900) 2.381 1.563 ( 0.353 -0.353 3.966) 3.997 1.676 ( -6.370 6.370 -1.641) 9.156 1.851 ( -3.673 3.673 0.022) 5.194 1.865 ( -7.508 7.508 -3.976) 11.337 1.923 ( 0.361 -0.361 -1.543) 1.625 1.972 ( -2.140 2.140 -0.616) 3.088 1.997 ( -2.437 2.437 0.358) 3.464 2.066 ( -1.678 1.678 -0.883) 2.532 2.109 ( 1.903 -1.903 1.708) 3.188 2.197 ( -1.798 1.798 -0.004) 2.543 2.234 ( -2.153 2.153 1.556) 3.419 2.247 ( -2.156 2.156 -0.019) 3.050 2.289 ( 1.286 -1.286 2.098) 2.777 2.345 ( 5.492 -5.492 7.654) 10.905 2.448 ( 2.306 -2.306 -0.313) 3.276 2.468 ( 1.923 -1.923 -2.128) 3.454 2.540 ( 4.292 -4.292 0.655) 6.105 2.733 ( -2.862 2.862 2.284) 4.648 2.867 ( 2.044 -2.044 -2.615) 3.898 2.998 ( -2.377 2.377 4.900) 5.943 3.082 ( 4.731 -4.731 1.002) 6.765 3.120 ( 1.136 -1.136 -0.864) 1.824 3.288 ( -0.345 0.345 -0.537) 0.726 3.363 ( 10.226 -10.226 10.016) 17.591 3.455 ( 0.158 -0.158 1.670) 1.685 3.561 ( -0.058 0.058 2.092) 2.094 3.662 ( 1.669 -1.669 1.060) 2.588 3.716 ( 2.381 -2.381 -1.059) 3.530 3.746 ( 5.142 -5.142 3.018) 7.874 3.954 ( -0.045 0.045 1.859) 1.860 4.062 ( -4.220 4.220 -0.622) 6.001 4.323 ( 5.560 -5.560 0.700) 7.894 4.806 ( -1.935 1.935 -1.445) 3.095 4.890 ( -9.805 9.805 -3.951) 14.419 ======================= Grid point 32 (18/42) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 2.071 -2.003 -0.000) 2.881 0.781 ( -3.659 7.528 0.000) 8.370 0.801 ( 2.019 2.184 0.000) 2.974 0.877 ( 0.098 -0.125 -0.000) 0.159 0.955 ( -8.237 0.375 -0.000) 8.246 0.994 ( -4.954 -0.864 -0.000) 5.029 1.010 ( -2.296 1.314 0.000) 2.646 1.068 ( -1.026 -1.365 -0.000) 1.708 1.128 ( 1.121 1.868 0.000) 2.179 1.130 ( -1.521 2.598 0.000) 3.010 1.269 ( -1.686 -2.483 -0.000) 3.001 1.334 ( -3.027 3.259 0.000) 4.448 1.377 ( 3.587 4.090 0.000) 5.440 1.438 ( 0.940 -5.347 -0.000) 5.429 1.550 ( -4.788 -3.380 -0.000) 5.861 1.563 ( -1.318 6.906 0.000) 7.030 1.707 ( 0.885 4.193 0.000) 4.286 1.731 ( 1.075 -4.890 -0.000) 5.007 1.798 ( 0.948 -5.995 -0.000) 6.070 1.883 ( 2.477 4.891 0.000) 5.483 1.938 ( -2.170 1.125 0.000) 2.444 1.988 ( -2.222 -1.834 -0.000) 2.881 2.067 ( 2.178 3.664 0.000) 4.263 2.194 ( 4.241 2.565 0.000) 4.956 2.256 ( 2.052 -1.656 -0.000) 2.637 2.336 ( 3.364 -4.468 -0.000) 5.593 2.401 ( 4.000 -2.267 -0.000) 4.597 2.444 ( -0.518 -2.743 -0.000) 2.792 2.458 ( -0.721 -0.951 -0.000) 1.194 2.567 ( -3.107 4.146 0.000) 5.181 2.573 ( 1.263 -0.055 0.000) 1.264 2.703 ( -1.686 3.752 0.000) 4.114 2.744 ( -1.998 -2.131 -0.000) 2.921 2.915 ( -1.908 -2.227 -0.000) 2.932 3.226 ( 4.987 2.384 0.000) 5.528 3.245 ( 2.137 -0.979 -0.000) 2.351 3.450 ( -2.076 -8.247 -0.000) 8.504 3.493 ( 1.080 7.453 0.000) 7.531 3.498 ( 1.504 1.497 0.000) 2.122 3.643 ( 5.837 -4.924 -0.000) 7.636 3.648 ( -0.636 -2.501 -0.000) 2.581 3.788 ( -5.431 -3.072 -0.000) 6.240 3.843 ( -3.224 1.214 0.000) 3.445 3.934 ( -2.576 -6.865 -0.000) 7.333 4.037 ( 1.004 -0.939 -0.000) 1.375 4.231 ( -6.759 12.042 0.000) 13.809 4.592 ( 0.238 -3.191 -0.000) 3.200 4.776 ( 0.858 0.072 0.000) 0.861 ======================= Grid point 34 (19/42) ======================= q-point: ( 0.58 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -6.082 2.216 -0.705) 6.511 0.750 ( 6.082 2.216 0.705) 6.511 0.864 ( 2.649 -1.270 -1.548) 3.321 0.864 ( -2.649 -1.270 1.548) 3.321 0.985 ( -1.981 -0.542 -0.571) 2.132 0.985 ( 1.981 -0.542 0.571) 2.132 1.113 ( -2.423 -0.807 -0.003) 2.554 1.113 ( 2.423 -0.807 0.003) 2.554 1.130 ( -5.328 -2.504 -1.209) 6.010 1.130 ( 5.328 -2.504 1.209) 6.010 1.367 ( -3.247 -1.411 -0.671) 3.604 1.367 ( 3.247 -1.411 0.671) 3.604 1.442 ( -4.994 -5.277 -1.528) 7.424 1.442 ( 4.994 -5.277 1.528) 7.424 1.631 ( 1.993 1.078 -2.490) 3.367 1.631 ( -1.993 1.078 2.490) 3.367 1.684 ( -1.509 -2.035 -1.880) 3.155 1.684 ( 1.509 -2.035 1.880) 3.155 1.806 ( -7.647 2.919 -0.820) 8.226 1.806 ( 7.647 2.919 0.820) 8.226 2.001 ( -1.075 0.913 -1.022) 1.742 2.001 ( 1.075 0.913 1.022) 1.742 2.048 ( 0.873 -0.442 -2.587) 2.766 2.048 ( -0.873 -0.442 2.587) 2.766 2.255 ( 0.854 3.081 -2.555) 4.093 2.255 ( -0.854 3.081 2.555) 4.093 2.375 ( -3.418 0.214 -2.778) 4.410 2.375 ( 3.418 0.214 2.778) 4.410 2.512 ( 2.426 -0.060 -2.414) 3.423 2.512 ( -2.426 -0.060 2.414) 3.423 2.683 ( -0.340 -0.400 -2.000) 2.067 2.683 ( 0.340 -0.400 2.000) 2.067 2.866 ( 2.456 -2.003 -3.879) 5.009 2.866 ( -2.456 -2.003 3.879) 5.009 3.164 ( -0.006 3.179 -1.087) 3.360 3.164 ( 0.006 3.179 1.087) 3.360 3.461 ( -4.182 0.582 0.365) 4.238 3.461 ( 4.182 0.582 -0.365) 4.238 3.520 ( -4.586 1.482 0.775) 4.881 3.520 ( 4.586 1.482 -0.775) 4.881 3.723 ( -1.944 1.364 -4.835) 5.387 3.723 ( 1.944 1.364 4.835) 5.387 3.961 ( -0.426 -4.841 -1.046) 4.971 3.961 ( 0.426 -4.841 1.046) 4.971 4.232 ( -12.510 -3.482 -6.052) 14.326 4.232 ( 12.510 -3.482 6.052) 14.326 4.667 ( -3.260 1.177 -3.652) 5.035 4.667 ( 3.260 1.177 3.652) 5.035 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -5.433 5.433 0.413) 7.694 0.753 ( -2.499 2.499 4.466) 5.695 0.861 ( 0.273 -0.273 0.040) 0.388 0.897 ( -0.773 0.773 3.688) 3.847 0.915 ( 0.672 -0.672 -1.843) 2.074 0.987 ( 1.498 -1.498 -1.673) 2.700 1.012 ( 0.938 -0.938 1.693) 2.151 1.092 ( 2.233 -2.233 1.536) 3.512 1.130 ( 0.787 -0.787 -0.060) 1.114 1.172 ( 7.480 -7.480 -0.250) 10.582 1.253 ( 0.621 -0.621 -0.568) 1.046 1.342 ( -5.459 5.459 -0.120) 7.721 1.379 ( 5.811 -5.811 2.697) 8.649 1.510 ( 1.357 -1.357 0.266) 1.937 1.571 ( -0.277 0.277 2.568) 2.597 1.573 ( -0.518 0.518 -0.866) 1.135 1.655 ( -3.539 3.539 -0.632) 5.045 1.766 ( -0.888 0.888 1.485) 1.945 1.794 ( 6.569 -6.569 -2.156) 9.537 1.871 ( -0.961 0.961 -0.984) 1.678 2.016 ( 2.058 -2.058 0.813) 3.022 2.027 ( -1.473 1.473 2.815) 3.502 2.059 ( 2.448 -2.448 1.562) 3.799 2.109 ( 0.030 -0.030 -2.123) 2.124 2.279 ( -2.563 2.563 1.787) 4.042 2.295 ( -3.325 3.325 -1.249) 4.866 2.340 ( -0.990 0.990 -3.525) 3.793 2.417 ( 0.074 -0.074 -2.483) 2.485 2.526 ( -0.811 0.811 2.504) 2.754 2.527 ( -0.012 0.012 -3.762) 3.762 2.611 ( -0.194 0.194 2.108) 2.126 2.692 ( -0.477 0.477 1.231) 1.404 2.817 ( 1.888 -1.888 2.804) 3.872 2.874 ( 3.299 -3.299 -4.394) 6.409 3.188 ( -2.440 2.440 0.863) 3.556 3.292 ( 0.174 -0.174 0.628) 0.674 3.302 ( -4.867 4.867 -1.363) 7.017 3.505 ( -2.661 2.661 1.350) 3.998 3.546 ( 1.181 -1.181 -1.627) 2.332 3.664 ( -0.111 0.111 -3.909) 3.912 3.690 ( -3.356 3.356 -2.380) 5.310 3.698 ( 3.846 -3.846 -0.574) 5.470 3.906 ( 0.630 -0.630 -2.088) 2.270 3.939 ( -0.096 0.096 3.218) 3.221 3.961 ( -2.399 2.399 -3.864) 5.143 4.325 ( 7.879 -7.879 6.317) 12.808 4.653 ( -0.947 0.947 -3.471) 3.721 4.727 ( 1.436 -1.436 1.648) 2.616 ======================= Grid point 41 (21/42) ======================= q-point: ( 0.38 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.000 -3.929 -0.003) 3.929 0.730 ( -0.000 7.333 0.118) 7.334 0.848 ( -0.000 5.419 1.663) 5.668 0.908 ( -0.000 1.455 -1.029) 1.782 1.001 ( 0.000 -1.356 -1.434) 1.973 1.007 ( 0.000 1.144 -1.700) 2.049 1.101 ( -0.000 1.177 0.983) 1.533 1.127 ( 0.000 -0.595 -0.575) 0.827 1.165 ( -0.000 6.505 -1.293) 6.633 1.172 ( 0.000 -9.391 -0.739) 9.420 1.286 ( -0.000 7.511 4.576) 8.795 1.403 ( 0.000 -9.049 -1.489) 9.171 1.486 ( -0.000 -3.308 2.705) 4.273 1.566 ( -0.000 9.094 -0.813) 9.131 1.588 ( -0.000 2.016 1.271) 2.383 1.670 ( -0.000 3.537 -2.127) 4.127 1.691 ( 0.000 -3.008 0.564) 3.060 1.705 ( -0.000 4.933 -0.148) 4.935 1.764 ( 0.000 -5.509 0.280) 5.516 1.769 ( -0.000 4.007 -0.944) 4.116 1.971 ( -0.000 2.917 -0.427) 2.948 2.004 ( 0.000 -1.911 0.727) 2.044 2.053 ( 0.000 -1.699 -0.196) 1.710 2.068 ( -0.000 1.889 0.885) 2.086 2.202 ( 0.000 -0.456 -0.675) 0.814 2.255 ( 0.000 -0.073 -1.891) 1.893 2.321 ( -0.000 -4.060 3.157) 5.143 2.431 ( 0.000 -0.065 -3.091) 3.091 2.472 ( -0.000 -2.501 1.878) 3.128 2.553 ( 0.000 -6.680 -1.726) 6.900 2.649 ( -0.000 1.980 2.201) 2.961 2.718 ( -0.000 2.816 -1.762) 3.322 2.819 ( -0.000 2.155 3.414) 4.037 2.955 ( 0.000 -2.797 -3.342) 4.358 3.108 ( -0.000 -0.253 1.219) 1.245 3.143 ( -0.000 1.173 -0.578) 1.308 3.450 ( -0.000 0.851 -0.601) 1.041 3.461 ( 0.000 -3.227 -1.163) 3.430 3.502 ( 0.000 -4.800 0.687) 4.849 3.503 ( -0.000 5.229 0.390) 5.244 3.628 ( 0.000 -5.952 3.453) 6.881 3.815 ( 0.000 -0.674 -6.615) 6.649 4.008 ( 0.000 -3.614 0.654) 3.673 4.035 ( -0.000 0.963 -0.294) 1.007 4.135 ( -0.000 -9.918 7.419) 12.386 4.370 ( -0.000 15.110 -4.656) 15.811 4.595 ( 0.000 -5.967 2.828) 6.603 4.711 ( 0.000 2.989 -2.686) 4.019 ======================= Grid point 42 (22/42) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 0.000 0.000 -12.681) 12.681 0.239 ( 0.000 0.000 -12.681) 12.681 0.400 ( 0.000 0.000 -22.037) 22.037 0.810 ( -0.000 -0.000 0.196) 0.196 0.810 ( -0.000 -0.000 0.196) 0.196 0.978 ( 0.000 0.000 -0.335) 0.335 0.978 ( 0.000 0.000 -0.335) 0.335 1.037 ( 0.000 0.000 -1.521) 1.521 1.076 ( 0.000 0.000 -2.630) 2.630 1.076 ( 0.000 0.000 -2.630) 2.630 1.078 ( -0.000 -0.000 2.256) 2.256 1.189 ( -0.000 -0.000 1.260) 1.260 1.624 ( -0.000 -0.000 3.808) 3.808 1.624 ( -0.000 -0.000 3.808) 3.808 1.636 ( 0.000 0.000 -0.054) 0.054 1.794 ( 0.000 0.000 -4.493) 4.493 1.921 ( 0.000 0.000 -3.075) 3.075 1.921 ( 0.000 0.000 -3.377) 3.377 1.921 ( -0.000 -0.000 1.122) 1.122 1.950 ( -0.000 -0.000 1.327) 1.327 2.068 ( 0.000 0.000 -4.130) 4.130 2.085 ( -0.000 -0.000 3.512) 3.512 2.085 ( -0.000 -0.000 3.512) 3.512 2.221 ( 0.000 0.000 -1.752) 1.752 2.230 ( 0.000 0.000 -1.340) 1.340 2.230 ( 0.000 0.000 -1.340) 1.340 2.251 ( 0.000 0.000 -0.214) 0.214 2.336 ( -0.000 -0.000 0.106) 0.106 2.361 ( 0.000 0.000 -0.643) 0.643 2.410 ( -0.000 -0.000 1.330) 1.330 2.410 ( -0.000 -0.000 1.330) 1.330 2.678 ( -0.000 -0.000 2.985) 2.985 2.931 ( -0.000 -0.000 4.429) 4.429 3.014 ( 0.000 0.000 -2.070) 2.070 3.057 ( 0.000 0.000 -1.075) 1.075 3.057 ( 0.000 0.000 -1.075) 1.075 3.147 ( -0.000 -0.000 4.438) 4.438 3.314 ( 0.000 0.000 -1.333) 1.333 3.513 ( -0.000 -0.000 1.596) 1.596 3.592 ( -0.000 -0.000 1.444) 1.444 3.592 ( -0.000 -0.000 1.444) 1.444 3.629 ( 0.000 0.000 -0.268) 0.268 3.629 ( 0.000 0.000 -0.268) 0.268 4.026 ( -0.000 -0.000 2.072) 2.072 4.145 ( 0.000 0.000 -0.462) 0.462 4.145 ( 0.000 0.000 -0.462) 0.462 4.825 ( 0.000 0.000 -1.116) 1.116 5.136 ( 0.000 0.000 -0.869) 0.869 ======================= Grid point 44 (23/42) ======================= q-point: (-0.62 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.523 -0.335 -3.942) 3.990 0.819 ( -1.034 -3.608 -3.292) 4.992 0.874 ( -0.364 0.919 -0.935) 1.360 0.894 ( -0.784 -0.466 0.081) 0.916 0.952 ( -0.346 -1.916 -2.013) 2.801 0.979 ( -0.123 -2.452 1.086) 2.685 1.038 ( 0.587 -0.870 -1.184) 1.583 1.125 ( 1.374 0.016 -0.333) 1.414 1.138 ( 0.303 1.110 1.391) 1.806 1.234 ( 2.488 -7.808 -0.559) 8.214 1.269 ( 0.758 1.439 -1.340) 2.107 1.347 ( -6.753 2.544 -0.237) 7.220 1.444 ( 1.876 2.480 4.091) 5.138 1.534 ( -0.582 -3.821 -3.481) 5.202 1.577 ( -2.381 -3.714 0.770) 4.479 1.609 ( -0.621 0.114 -0.442) 0.771 1.706 ( -7.309 11.364 -2.197) 13.689 1.778 ( 0.022 2.565 -0.760) 2.675 1.827 ( -0.578 7.131 0.525) 7.174 1.925 ( -4.653 4.991 0.794) 6.870 2.020 ( -1.163 -0.074 0.095) 1.169 2.052 ( 1.791 -0.348 -3.006) 3.517 2.103 ( 0.584 4.872 -1.106) 5.030 2.140 ( -0.189 7.194 -1.198) 7.295 2.198 ( 2.439 -2.635 1.230) 3.796 2.240 ( 1.137 -4.499 0.370) 4.655 2.275 ( 2.689 -0.249 -0.400) 2.730 2.351 ( 1.207 -4.880 3.366) 6.049 2.425 ( -0.048 -2.285 6.167) 6.577 2.521 ( 2.224 0.304 -1.379) 2.634 2.631 ( 1.072 -3.719 -0.021) 3.871 2.719 ( -0.975 -1.125 -1.865) 2.386 2.860 ( -2.017 3.181 3.561) 5.183 2.921 ( -2.185 1.772 -3.315) 4.348 3.134 ( 4.678 -1.759 0.904) 5.079 3.170 ( 2.513 -1.560 -0.464) 2.994 3.344 ( -1.599 -5.491 -0.034) 5.719 3.447 ( 5.188 -8.065 2.702) 9.963 3.462 ( 2.239 -2.418 0.275) 3.307 3.525 ( 0.605 -0.863 3.076) 3.252 3.636 ( 3.002 4.565 0.044) 5.464 3.753 ( 0.695 -4.324 -1.682) 4.691 3.865 ( -2.622 -7.568 3.492) 8.738 3.936 ( -1.236 -0.949 1.245) 1.995 4.025 ( -4.522 0.088 -0.505) 4.551 4.433 ( 3.619 -5.327 -0.598) 6.468 4.686 ( -6.577 13.501 -0.874) 15.043 4.779 ( -0.577 2.852 -1.505) 3.275 ======================= Grid point 46 (24/42) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 3.599 3.599 -3.540) 6.199 0.693 ( 6.069 6.069 -0.250) 8.587 0.842 ( 0.086 0.086 -2.393) 2.396 0.865 ( 0.338 0.338 0.389) 0.616 0.937 ( -1.183 -1.183 0.626) 1.787 1.012 ( -1.741 -1.741 0.933) 2.633 1.015 ( 0.477 0.477 2.157) 2.260 1.075 ( -1.224 -1.224 -0.342) 1.764 1.124 ( 0.513 0.513 -1.005) 1.240 1.175 ( -8.700 -8.700 0.065) 12.304 1.266 ( 1.757 1.757 0.684) 2.577 1.324 ( 3.980 3.980 -1.821) 5.916 1.342 ( -3.162 -3.162 -1.402) 4.687 1.487 ( -0.568 -0.568 -1.620) 1.808 1.544 ( -2.130 -2.130 -0.732) 3.100 1.567 ( 1.258 1.258 -0.722) 1.921 1.667 ( 5.887 5.887 0.665) 8.353 1.735 ( -0.703 -0.703 -1.870) 2.118 1.839 ( -6.178 -6.178 2.585) 9.112 1.887 ( -0.392 -0.392 0.837) 1.004 1.991 ( -2.582 -2.582 -1.308) 3.878 2.000 ( 2.004 2.004 -0.255) 2.845 2.035 ( -1.962 -1.962 -1.359) 3.089 2.138 ( 2.596 2.596 -0.045) 3.671 2.258 ( 0.488 0.488 0.616) 0.925 2.339 ( 2.380 2.380 3.468) 4.833 2.397 ( 1.274 1.274 2.086) 2.757 2.453 ( -1.011 -1.011 1.090) 1.798 2.480 ( 0.175 0.175 -2.306) 2.319 2.547 ( 1.644 1.644 -1.737) 2.902 2.596 ( -3.084 -3.084 1.044) 4.485 2.661 ( 1.629 1.629 -1.908) 2.991 2.786 ( -1.732 -1.732 -0.743) 2.559 2.946 ( -3.365 -3.365 3.284) 5.782 3.173 ( 2.738 2.738 -0.798) 3.954 3.282 ( -0.224 -0.224 -0.438) 0.541 3.325 ( 5.239 5.239 1.142) 7.497 3.482 ( 1.493 1.493 -1.110) 2.385 3.580 ( -2.502 -2.502 2.031) 4.079 3.666 ( -0.244 -0.244 -0.363) 0.501 3.703 ( -1.564 -1.564 -0.049) 2.212 3.806 ( -0.907 -0.907 6.316) 6.446 3.883 ( -1.608 -1.608 -2.721) 3.547 3.948 ( -0.907 -0.907 3.416) 3.649 4.022 ( 3.945 3.945 2.636) 6.170 4.201 ( -6.612 -6.612 -7.601) 12.051 4.660 ( -1.171 -1.171 -1.478) 2.219 4.748 ( 0.021 0.021 2.753) 2.753 ======================= Grid point 47 (25/42) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 0.000 0.000 -2.096) 2.096 0.822 ( 0.000 0.000 1.858) 1.858 0.828 ( 0.000 0.000 -3.375) 3.375 0.847 ( -0.000 -0.000 -3.191) 3.191 0.891 ( 0.000 0.000 -0.768) 0.768 0.917 ( 0.000 0.000 0.514) 0.514 0.966 ( 0.000 0.000 1.524) 1.524 1.043 ( 0.000 0.000 7.192) 7.192 1.088 ( 0.000 0.000 -0.549) 0.549 1.135 ( 0.000 0.000 1.297) 1.297 1.240 ( 0.000 0.000 0.277) 0.277 1.292 ( 0.000 0.000 2.133) 2.133 1.468 ( 0.000 0.000 -1.737) 1.737 1.488 ( -0.000 -0.000 -5.896) 5.896 1.493 ( 0.000 0.000 -0.576) 0.576 1.563 ( 0.000 0.000 -2.354) 2.354 1.674 ( 0.000 0.000 4.245) 4.245 1.696 ( 0.000 0.000 3.772) 3.772 1.868 ( -0.000 -0.000 -3.213) 3.213 1.914 ( 0.000 0.000 -1.988) 1.988 1.923 ( 0.000 0.000 0.087) 0.087 1.969 ( 0.000 0.000 -0.678) 0.678 2.082 ( 0.000 0.000 0.140) 0.140 2.214 ( 0.000 0.000 5.782) 5.782 2.284 ( 0.000 0.000 -3.896) 3.896 2.400 ( 0.000 0.000 1.230) 1.230 2.408 ( 0.000 0.000 2.411) 2.411 2.427 ( 0.000 0.000 2.725) 2.725 2.465 ( 0.000 0.000 -4.514) 4.514 2.573 ( 0.000 0.000 -4.229) 4.229 2.581 ( 0.000 0.000 1.648) 1.648 2.696 ( -0.000 -0.000 2.037) 2.037 2.711 ( 0.000 0.000 -3.375) 3.375 2.862 ( 0.000 0.000 3.455) 3.455 3.269 ( 0.000 0.000 -0.507) 0.507 3.291 ( 0.000 0.000 0.442) 0.442 3.427 ( -0.000 -0.000 -1.064) 1.064 3.484 ( 0.000 0.000 2.024) 2.024 3.569 ( -0.000 -0.000 -2.595) 2.595 3.620 ( 0.000 0.000 -1.151) 1.151 3.676 ( 0.000 0.000 3.423) 3.423 3.689 ( 0.000 0.000 2.186) 2.186 3.875 ( 0.000 0.000 -4.806) 4.806 3.943 ( 0.000 0.000 -4.047) 4.047 4.029 ( 0.000 0.000 2.769) 2.769 4.107 ( 0.000 0.000 3.709) 3.709 4.627 ( 0.000 0.000 -3.450) 3.450 4.761 ( 0.000 0.000 2.654) 2.654 ======================= Grid point 54 (26/42) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -0.000 10.979 -0.000) 10.979 0.642 ( -0.000 11.906 -0.000) 11.906 0.799 ( 0.000 -2.721 0.000) 2.721 0.868 ( -0.000 2.191 -0.000) 2.191 0.954 ( -0.000 9.773 -0.000) 9.773 1.042 ( 0.000 -3.278 0.000) 3.278 1.051 ( -0.000 3.740 -0.000) 3.740 1.097 ( -0.000 1.123 -0.000) 1.123 1.097 ( -0.000 4.644 -0.000) 4.644 1.128 ( -0.000 0.322 -0.000) 0.322 1.158 ( -0.000 11.583 -0.000) 11.583 1.332 ( -0.000 10.800 -0.000) 10.800 1.513 ( -0.000 1.017 -0.000) 1.017 1.534 ( 0.000 -8.310 0.000) 8.310 1.572 ( 0.000 -5.148 0.000) 5.148 1.612 ( -0.000 3.211 -0.000) 3.211 1.659 ( 0.000 -8.303 0.000) 8.303 1.806 ( 0.000 -7.583 0.000) 7.583 1.852 ( 0.000 -3.596 0.000) 3.596 1.929 ( 0.000 -8.818 0.000) 8.818 1.980 ( 0.000 -1.884 0.000) 1.884 1.983 ( -0.000 4.862 -0.000) 4.862 2.106 ( 0.000 -7.364 0.000) 7.364 2.114 ( 0.000 -3.798 0.000) 3.798 2.230 ( 0.000 -0.201 0.000) 0.201 2.254 ( -0.000 2.088 -0.000) 2.088 2.338 ( 0.000 -1.701 0.000) 1.701 2.460 ( -0.000 2.010 -0.000) 2.010 2.519 ( -0.000 5.121 -0.000) 5.121 2.550 ( 0.000 -2.251 0.000) 2.251 2.621 ( -0.000 5.074 -0.000) 5.074 2.745 ( 0.000 -7.941 0.000) 7.941 2.762 ( -0.000 1.420 -0.000) 1.420 3.075 ( 0.000 -4.472 0.000) 4.472 3.089 ( 0.000 -0.574 0.000) 0.574 3.090 ( -0.000 4.394 -0.000) 4.394 3.376 ( -0.000 5.645 -0.000) 5.645 3.466 ( 0.000 -1.034 0.000) 1.034 3.546 ( 0.000 -3.176 0.000) 3.176 3.575 ( 0.000 -2.489 0.000) 2.489 3.676 ( 0.000 -0.634 0.000) 0.634 3.885 ( -0.000 2.020 -0.000) 2.020 4.048 ( -0.000 0.035 -0.000) 0.035 4.054 ( -0.000 16.527 -0.000) 16.527 4.075 ( 0.000 -3.029 0.000) 3.029 4.231 ( 0.000 -9.340 0.000) 9.340 4.707 ( -0.000 0.462 -0.000) 0.462 4.714 ( 0.000 -5.499 0.000) 5.499 ======================= Grid point 55 (27/42) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 0.000 -3.797 -10.600) 11.260 0.552 ( 0.000 -9.578 -7.675) 12.274 0.830 ( 0.000 -0.650 -1.988) 2.091 0.840 ( 0.000 -2.291 -2.046) 3.071 0.921 ( 0.000 -12.380 -11.075) 16.611 0.981 ( -0.000 -0.311 2.015) 2.038 0.986 ( -0.000 -1.507 2.204) 2.670 1.025 ( -0.000 -1.024 2.643) 2.835 1.047 ( 0.000 -0.147 -1.084) 1.094 1.143 ( -0.000 1.042 0.096) 1.046 1.174 ( 0.000 -0.197 -4.158) 4.162 1.259 ( 0.000 -7.567 -5.823) 9.548 1.512 ( -0.000 2.775 5.325) 6.004 1.578 ( -0.000 4.978 -0.061) 4.978 1.584 ( -0.000 -2.947 2.994) 4.201 1.772 ( -0.000 9.449 0.082) 9.449 1.890 ( 0.000 1.100 -5.890) 5.992 1.920 ( -0.000 5.921 -0.431) 5.937 1.936 ( 0.000 3.699 -3.297) 4.955 1.960 ( -0.000 4.947 0.613) 4.985 2.065 ( -0.000 -1.603 5.590) 5.815 2.079 ( 0.000 0.850 -0.663) 1.078 2.100 ( 0.000 1.185 -1.984) 2.311 2.201 ( -0.000 1.471 0.633) 1.602 2.228 ( -0.000 -1.754 3.148) 3.604 2.257 ( -0.000 0.640 0.705) 0.952 2.284 ( -0.000 -2.058 3.819) 4.338 2.295 ( -0.000 3.022 2.862) 4.162 2.390 ( 0.000 -4.978 -2.012) 5.369 2.471 ( 0.000 -6.414 -0.141) 6.415 2.498 ( 0.000 -4.945 -0.492) 4.969 2.772 ( -0.000 4.376 4.713) 6.431 2.794 ( 0.000 -10.154 -0.086) 10.154 3.022 ( -0.000 2.757 4.879) 5.604 3.034 ( 0.000 -0.724 -1.662) 1.812 3.121 ( 0.000 -2.126 -0.080) 2.128 3.227 ( 0.000 -12.186 6.649) 13.882 3.307 ( 0.000 0.075 -0.395) 0.402 3.457 ( -0.000 0.831 1.946) 2.116 3.570 ( -0.000 -0.588 3.017) 3.074 3.625 ( 0.000 -4.641 1.104) 4.771 3.637 ( 0.000 0.095 -0.267) 0.284 3.739 ( 0.000 -8.996 0.828) 9.034 3.956 ( -0.000 0.897 2.233) 2.407 4.138 ( -0.000 1.614 -0.557) 1.707 4.233 ( 0.000 -6.350 0.761) 6.395 4.826 ( -0.000 2.374 -1.502) 2.810 5.004 ( -0.000 12.646 -3.683) 13.171 ======================= Grid point 57 (28/42) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.823 -2.338 -0.000) 2.479 0.751 ( 2.123 5.501 0.000) 5.896 0.824 ( -0.821 7.041 0.000) 7.088 0.890 ( -1.414 0.837 0.000) 1.644 1.012 ( -0.335 -0.487 -0.000) 0.591 1.041 ( -0.291 2.047 0.000) 2.067 1.069 ( -1.929 -0.314 -0.000) 1.954 1.118 ( -0.312 0.798 0.000) 0.856 1.147 ( -2.957 -6.809 -0.000) 7.423 1.190 ( -2.109 7.857 0.000) 8.135 1.283 ( 4.972 5.420 0.000) 7.355 1.374 ( -8.031 -5.700 -0.000) 9.848 1.420 ( 0.560 -8.712 -0.000) 8.730 1.461 ( -8.253 8.395 0.000) 11.772 1.563 ( 1.243 8.049 0.000) 8.144 1.638 ( -3.359 -0.907 -0.000) 3.479 1.710 ( -0.730 1.834 0.000) 1.974 1.711 ( -0.007 -1.032 -0.000) 1.032 1.775 ( 1.963 -4.742 -0.000) 5.132 1.828 ( 2.916 4.292 0.000) 5.189 1.975 ( -1.232 -0.099 -0.000) 1.236 2.014 ( 2.274 3.612 0.000) 4.268 2.022 ( -0.875 0.264 -0.000) 0.914 2.111 ( 3.348 0.168 0.000) 3.352 2.232 ( 0.023 0.163 0.000) 0.164 2.276 ( 2.022 -3.053 -0.000) 3.661 2.319 ( 3.298 -2.204 -0.000) 3.967 2.452 ( -0.286 -5.204 -0.000) 5.212 2.465 ( 0.010 -2.773 -0.000) 2.773 2.563 ( -0.272 -4.205 -0.000) 4.213 2.612 ( -1.228 4.065 0.000) 4.246 2.732 ( -1.046 5.151 0.000) 5.256 2.774 ( -0.758 -1.068 -0.000) 1.310 2.963 ( -2.261 -2.986 -0.000) 3.745 3.131 ( 3.549 0.741 0.000) 3.625 3.186 ( 3.058 0.284 0.000) 3.071 3.469 ( 1.056 0.996 0.000) 1.452 3.482 ( -0.818 -3.878 -0.000) 3.963 3.494 ( -0.437 3.938 0.000) 3.962 3.530 ( 4.423 -3.932 -0.000) 5.918 3.620 ( 2.141 -5.824 -0.000) 6.205 3.877 ( -2.759 -1.557 -0.000) 3.168 3.942 ( -5.118 -0.992 -0.000) 5.213 3.988 ( -2.208 -10.422 -0.000) 10.653 4.040 ( -1.330 -0.922 -0.000) 1.618 4.362 ( -5.042 16.671 0.000) 17.417 4.579 ( 0.959 -6.333 -0.000) 6.405 4.752 ( 1.272 1.140 0.000) 1.708 ======================= Grid point 58 (29/42) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.639 -0.639 -0.000) 0.904 0.840 ( -0.611 0.611 0.000) 0.864 0.859 ( -0.939 0.939 0.000) 1.328 0.871 ( -0.137 0.137 0.000) 0.194 0.957 ( -1.319 1.319 0.000) 1.865 1.013 ( 2.201 -2.201 -0.000) 3.112 1.051 ( -2.175 2.175 0.000) 3.076 1.123 ( 0.821 -0.821 -0.000) 1.162 1.151 ( -0.008 0.008 0.000) 0.012 1.156 ( -9.110 9.110 0.000) 12.883 1.292 ( -1.676 1.676 0.000) 2.371 1.313 ( 5.123 -5.123 -0.000) 7.244 1.452 ( -8.878 8.878 0.000) 12.555 1.468 ( -0.998 0.998 0.000) 1.411 1.487 ( 0.173 -0.173 -0.000) 0.244 1.641 ( -0.743 0.743 0.000) 1.051 1.650 ( 4.730 -4.730 -0.000) 6.689 1.773 ( -5.608 5.608 0.000) 7.930 1.794 ( -2.989 2.989 0.000) 4.227 1.841 ( 2.558 -2.558 -0.000) 3.618 1.963 ( -0.351 0.351 0.000) 0.496 2.066 ( -4.977 4.977 0.000) 7.038 2.126 ( -1.834 1.834 0.000) 2.593 2.221 ( 1.654 -1.654 -0.000) 2.339 2.225 ( 4.486 -4.486 -0.000) 6.345 2.236 ( -0.128 0.128 0.000) 0.181 2.338 ( 3.168 -3.168 -0.000) 4.480 2.377 ( 3.152 -3.152 -0.000) 4.458 2.403 ( 3.830 -3.830 -0.000) 5.417 2.577 ( 0.805 -0.805 -0.000) 1.139 2.636 ( -1.531 1.531 0.000) 2.165 2.713 ( 0.012 -0.012 -0.000) 0.017 2.776 ( -3.039 3.039 0.000) 4.298 2.903 ( -1.397 1.397 0.000) 1.976 3.206 ( 2.058 -2.058 -0.000) 2.910 3.265 ( 4.876 -4.876 -0.000) 6.895 3.307 ( -0.219 0.219 0.000) 0.309 3.518 ( -0.040 0.040 0.000) 0.057 3.528 ( 5.226 -5.226 -0.000) 7.390 3.538 ( 4.744 -4.744 -0.000) 6.709 3.681 ( -5.131 5.131 0.000) 7.256 3.728 ( 0.945 -0.945 -0.000) 1.336 3.817 ( 3.818 -3.818 -0.000) 5.400 3.891 ( -2.432 2.432 0.000) 3.440 4.005 ( 1.399 -1.399 -0.000) 1.978 4.488 ( -12.013 12.013 0.000) 16.989 4.519 ( 3.780 -3.780 -0.000) 5.346 4.782 ( -0.474 0.474 0.000) 0.670 ======================= Grid point 61 (30/42) ======================= q-point: ( 0.67 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -2.856 3.276 -1.245) 4.521 0.818 ( 2.856 3.276 1.245) 4.521 0.835 ( 2.073 -1.094 -1.536) 2.802 0.835 ( -2.073 -1.094 1.536) 2.802 0.954 ( -3.513 -3.009 -0.386) 4.642 0.954 ( 3.513 -3.009 0.386) 4.642 1.005 ( -2.959 -6.489 -1.858) 7.370 1.005 ( 2.959 -6.489 1.858) 7.370 1.114 ( 0.471 -0.430 -1.324) 1.470 1.114 ( -0.471 -0.430 1.324) 1.470 1.275 ( -3.322 -2.777 -1.556) 4.600 1.275 ( 3.322 -2.777 1.556) 4.600 1.453 ( -3.896 2.622 -0.217) 4.701 1.453 ( 3.896 2.622 0.217) 4.701 1.625 ( -2.362 -2.168 -2.442) 4.030 1.625 ( 2.362 -2.168 2.442) 4.030 1.643 ( 3.002 -1.397 -2.801) 4.337 1.643 ( -3.002 -1.397 2.801) 4.337 1.865 ( -4.686 2.954 -1.731) 5.804 1.865 ( 4.686 2.954 1.731) 5.804 1.986 ( -0.466 -1.731 -1.733) 2.493 1.986 ( 0.466 -1.731 1.733) 2.493 2.085 ( 2.053 2.750 -3.729) 5.068 2.085 ( -2.053 2.750 3.729) 5.068 2.326 ( 1.513 3.160 -3.842) 5.199 2.326 ( -1.513 3.160 3.842) 5.199 2.382 ( -3.193 0.345 -1.120) 3.401 2.382 ( 3.193 0.345 1.120) 3.401 2.518 ( -0.260 0.828 -2.854) 2.983 2.518 ( 0.260 0.828 2.854) 2.983 2.667 ( 0.297 -1.245 -2.619) 2.915 2.667 ( -0.297 -1.245 2.619) 2.915 2.815 ( 1.911 -2.478 -4.104) 5.161 2.815 ( -1.911 -2.478 4.104) 5.161 3.240 ( -2.290 3.519 0.141) 4.201 3.240 ( 2.290 3.519 -0.141) 4.201 3.454 ( -7.157 -0.626 -0.433) 7.198 3.454 ( 7.157 -0.626 0.433) 7.198 3.571 ( 3.530 2.940 -2.440) 5.202 3.571 ( -3.530 2.940 2.440) 5.202 3.719 ( 0.310 -3.209 -2.730) 4.225 3.719 ( -0.310 -3.209 2.730) 4.225 3.903 ( -1.174 1.186 -2.337) 2.872 3.903 ( 1.174 1.186 2.337) 2.872 4.128 ( -9.955 -6.057 -4.316) 12.427 4.128 ( 9.955 -6.057 4.316) 12.427 4.690 ( -1.482 0.810 -3.959) 4.305 4.690 ( 1.482 0.810 3.959) 4.305 ======================= Grid point 70 (31/42) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 -0.088 -4.817) 4.818 0.832 ( 0.000 0.255 -2.090) 2.105 0.886 ( 0.000 -4.204 -3.764) 5.643 0.903 ( 0.000 -0.077 -0.601) 0.606 0.958 ( 0.000 -2.323 -1.331) 2.678 1.008 ( 0.000 -2.341 -0.999) 2.545 1.011 ( -0.000 -2.165 2.307) 3.164 1.108 ( 0.000 -2.066 -0.395) 2.103 1.118 ( -0.000 -0.147 2.010) 2.015 1.211 ( 0.000 -7.872 -0.778) 7.910 1.259 ( 0.000 0.723 -1.637) 1.790 1.372 ( -0.000 1.904 3.825) 4.272 1.484 ( -0.000 2.923 0.794) 3.029 1.535 ( 0.000 -9.167 -4.317) 10.133 1.592 ( -0.000 5.569 -1.052) 5.668 1.618 ( 0.000 -3.716 1.501) 4.008 1.794 ( -0.000 4.856 -1.126) 4.985 1.795 ( -0.000 11.092 -1.898) 11.253 1.832 ( -0.000 6.269 0.576) 6.295 1.976 ( -0.000 7.983 -0.652) 8.010 2.013 ( 0.000 0.168 -3.230) 3.235 2.049 ( -0.000 1.754 -0.229) 1.769 2.110 ( -0.000 7.425 -0.825) 7.470 2.117 ( -0.000 4.686 1.415) 4.895 2.169 ( 0.000 -1.976 0.925) 2.182 2.233 ( 0.000 -4.141 0.551) 4.177 2.244 ( 0.000 -0.966 -1.272) 1.597 2.330 ( 0.000 -7.675 3.726) 8.532 2.445 ( -0.000 0.781 7.805) 7.844 2.487 ( 0.000 -1.396 -2.288) 2.680 2.614 ( 0.000 -5.573 0.437) 5.590 2.732 ( 0.000 -0.809 -2.586) 2.710 2.882 ( -0.000 3.236 3.775) 4.972 2.942 ( 0.000 0.678 -3.965) 4.023 3.078 ( 0.000 -3.234 1.088) 3.412 3.147 ( 0.000 -0.519 -0.377) 0.642 3.367 ( 0.000 -4.847 -0.121) 4.849 3.381 ( 0.000 -11.194 2.472) 11.464 3.438 ( 0.000 -1.560 0.765) 1.737 3.514 ( -0.000 -0.606 3.706) 3.755 3.602 ( -0.000 3.712 -0.011) 3.712 3.745 ( 0.000 -5.961 -2.491) 6.460 3.896 ( 0.000 -9.364 4.115) 10.229 3.941 ( 0.000 -2.491 1.252) 2.788 4.102 ( -0.000 2.287 -0.232) 2.299 4.376 ( 0.000 -8.174 -0.129) 8.175 4.760 ( -0.000 15.739 -1.785) 15.840 4.785 ( -0.000 3.720 -1.483) 4.005 ======================= Grid point 71 (32/42) ======================= q-point: (-0.54 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 4.454 -4.454 -5.668) 8.473 0.700 ( 0.245 -0.245 -9.689) 9.695 0.874 ( 0.359 -0.359 -1.257) 1.355 0.905 ( -0.800 0.800 1.750) 2.084 0.912 ( 1.734 -1.734 -3.321) 4.128 0.959 ( 0.043 -0.043 2.486) 2.487 0.991 ( 3.765 -3.765 4.220) 6.794 1.077 ( 2.663 -2.663 0.156) 3.769 1.138 ( 0.053 -0.053 -0.259) 0.269 1.142 ( 2.618 -2.618 -2.965) 4.743 1.272 ( -0.132 0.132 -4.140) 4.145 1.351 ( 1.564 -1.564 -4.119) 4.676 1.489 ( 1.232 -1.232 3.933) 4.301 1.490 ( 1.006 -1.006 2.789) 3.131 1.540 ( -3.539 3.539 -1.606) 5.257 1.693 ( -5.754 5.754 -0.748) 8.172 1.851 ( -4.785 4.785 -0.053) 6.767 1.924 ( -7.053 7.053 -2.502) 10.283 1.939 ( -2.693 2.693 0.570) 3.851 1.994 ( -1.216 1.216 0.188) 1.730 2.022 ( 1.488 -1.488 -4.212) 4.708 2.074 ( -5.796 5.796 -0.119) 8.198 2.100 ( 5.000 -5.000 -1.785) 7.292 2.149 ( 1.630 -1.630 3.830) 4.471 2.218 ( 3.477 -3.477 5.082) 7.071 2.230 ( -3.736 3.736 -0.812) 5.345 2.262 ( -0.541 0.541 -0.016) 0.765 2.276 ( 0.641 -0.641 0.100) 0.912 2.418 ( -0.880 0.880 4.213) 4.392 2.507 ( 1.924 -1.924 -1.972) 3.360 2.524 ( 5.237 -5.237 0.295) 7.411 2.705 ( -0.225 0.225 0.707) 0.775 2.916 ( -2.048 2.048 3.831) 4.802 2.917 ( 6.312 -6.312 -2.853) 9.372 3.054 ( 2.359 -2.359 2.236) 4.017 3.134 ( 1.046 -1.046 -0.585) 1.591 3.252 ( 7.229 -7.229 3.103) 10.684 3.297 ( -0.190 0.190 -0.424) 0.503 3.429 ( 0.786 -0.786 1.210) 1.643 3.530 ( -0.024 0.024 1.311) 1.311 3.645 ( 3.370 -3.370 0.964) 4.862 3.704 ( 2.636 -2.636 1.521) 4.026 3.729 ( 2.527 -2.527 -0.379) 3.593 3.922 ( 0.385 -0.385 1.527) 1.621 4.072 ( -4.009 4.009 -0.477) 5.690 4.313 ( 5.626 -5.626 0.448) 7.968 4.830 ( -1.891 1.891 -1.120) 2.899 4.942 ( -9.777 9.777 -1.997) 13.970 ======================= Grid point 81 (33/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 0.000 0.000 -9.552) 9.552 0.437 ( 0.000 0.000 -9.552) 9.552 0.767 ( 0.000 0.000 -19.101) 19.101 0.819 ( 0.000 0.000 -1.456) 1.456 0.819 ( 0.000 0.000 -1.456) 1.456 0.964 ( -0.000 -0.000 1.843) 1.843 0.964 ( -0.000 -0.000 1.843) 1.843 1.026 ( -0.000 -0.000 3.327) 3.327 1.068 ( 0.000 0.000 -1.761) 1.761 1.161 ( 0.000 0.000 -6.588) 6.588 1.161 ( 0.000 0.000 -6.588) 6.588 1.163 ( -0.000 -0.000 1.529) 1.529 1.539 ( -0.000 -0.000 5.527) 5.527 1.539 ( -0.000 -0.000 5.527) 5.527 1.637 ( 0.000 0.000 -0.077) 0.077 1.889 ( -0.000 -0.000 2.437) 2.437 1.904 ( -0.000 -0.000 3.496) 3.496 1.906 ( 0.000 0.000 -7.900) 7.900 1.986 ( 0.000 0.000 -3.642) 3.642 1.986 ( 0.000 0.000 -3.642) 3.642 2.031 ( -0.000 -0.000 2.481) 2.481 2.031 ( -0.000 -0.000 2.481) 2.481 2.163 ( 0.000 0.000 -6.158) 6.158 2.208 ( -0.000 -0.000 3.792) 3.792 2.208 ( -0.000 -0.000 3.792) 3.792 2.256 ( 0.000 0.000 -0.324) 0.324 2.266 ( 0.000 0.000 -3.167) 3.167 2.334 ( -0.000 -0.000 0.171) 0.171 2.371 ( 0.000 0.000 -0.189) 0.189 2.404 ( 0.000 0.000 -0.873) 0.873 2.404 ( 0.000 0.000 -0.873) 0.873 2.620 ( -0.000 -0.000 3.208) 3.208 2.828 ( -0.000 -0.000 6.625) 6.625 3.052 ( 0.000 0.000 -1.988) 1.988 3.055 ( -0.000 -0.000 5.634) 5.634 3.081 ( 0.000 0.000 -1.474) 1.474 3.081 ( 0.000 0.000 -1.474) 1.474 3.331 ( 0.000 0.000 -0.635) 0.635 3.474 ( -0.000 -0.000 2.577) 2.577 3.561 ( -0.000 -0.000 1.927) 1.927 3.561 ( -0.000 -0.000 1.927) 1.927 3.633 ( 0.000 0.000 -0.221) 0.221 3.633 ( 0.000 0.000 -0.221) 0.221 3.979 ( -0.000 -0.000 2.949) 2.949 4.155 ( 0.000 0.000 -0.615) 0.615 4.155 ( 0.000 0.000 -0.615) 0.615 4.850 ( 0.000 0.000 -1.532) 1.532 5.155 ( 0.000 0.000 -1.162) 1.162 ======================= Grid point 82 (34/42) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -2.846 0.000) 2.846 0.728 ( -0.000 7.289 -0.000) 7.289 0.831 ( -0.000 6.454 -0.000) 6.454 0.917 ( -0.000 2.504 -0.000) 2.504 1.019 ( 0.000 -0.390 0.000) 0.390 1.031 ( -0.000 1.860 -0.000) 1.860 1.085 ( -0.000 0.117 -0.000) 0.117 1.132 ( 0.000 -0.039 0.000) 0.039 1.179 ( 0.000 -9.861 0.000) 9.861 1.204 ( -0.000 7.192 -0.000) 7.192 1.216 ( -0.000 5.871 -0.000) 5.871 1.416 ( 0.000 -9.653 0.000) 9.653 1.459 ( 0.000 -1.694 0.000) 1.694 1.572 ( -0.000 10.043 -0.000) 10.043 1.577 ( -0.000 2.003 -0.000) 2.003 1.686 ( 0.000 -4.304 0.000) 4.304 1.688 ( -0.000 8.950 -0.000) 8.950 1.707 ( -0.000 5.523 -0.000) 5.523 1.758 ( 0.000 -4.120 0.000) 4.120 1.783 ( -0.000 0.781 -0.000) 0.781 1.985 ( -0.000 2.341 -0.000) 2.341 1.994 ( 0.000 -1.148 0.000) 1.148 2.050 ( 0.000 -2.045 0.000) 2.045 2.050 ( -0.000 1.909 -0.000) 1.909 2.238 ( -0.000 1.197 -0.000) 1.197 2.267 ( 0.000 -4.843 0.000) 4.843 2.274 ( -0.000 0.112 -0.000) 0.112 2.455 ( 0.000 -5.986 0.000) 5.986 2.463 ( 0.000 -3.398 0.000) 3.398 2.570 ( 0.000 -6.868 0.000) 6.868 2.623 ( -0.000 3.572 -0.000) 3.572 2.743 ( -0.000 5.539 -0.000) 5.539 2.779 ( -0.000 0.133 -0.000) 0.133 2.989 ( 0.000 -3.029 0.000) 3.029 3.094 ( -0.000 0.341 -0.000) 0.341 3.148 ( -0.000 1.250 -0.000) 1.250 3.459 ( -0.000 0.430 -0.000) 0.430 3.481 ( 0.000 -2.958 0.000) 2.958 3.486 ( 0.000 -5.631 0.000) 5.631 3.498 ( -0.000 5.837 -0.000) 5.837 3.595 ( 0.000 -7.709 0.000) 7.709 3.906 ( 0.000 -0.815 0.000) 0.815 4.002 ( 0.000 -3.896 0.000) 3.896 4.012 ( 0.000 -11.434 0.000) 11.434 4.062 ( -0.000 1.502 -0.000) 1.502 4.416 ( -0.000 18.024 -0.000) 18.024 4.565 ( 0.000 -8.676 0.000) 8.676 4.736 ( -0.000 2.419 -0.000) 2.419 ======================= Grid point 83 (35/42) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -0.475 2.938 0.000) 2.976 0.842 ( -0.114 2.685 0.000) 2.687 0.883 ( -1.440 -3.808 -0.000) 4.072 0.901 ( -3.151 0.172 -0.000) 3.156 0.952 ( 0.985 -3.406 -0.000) 3.546 0.985 ( 0.424 -2.488 -0.000) 2.524 1.081 ( 3.049 -4.016 -0.000) 5.042 1.086 ( -0.637 1.184 0.000) 1.345 1.133 ( 0.860 0.868 0.000) 1.222 1.240 ( 2.291 -7.425 -0.000) 7.770 1.285 ( 0.169 1.327 0.000) 1.338 1.369 ( -8.675 3.106 0.000) 9.214 1.382 ( 5.040 4.062 0.000) 6.473 1.563 ( -3.392 -4.492 -0.000) 5.629 1.566 ( 0.236 -1.866 -0.000) 1.881 1.621 ( -1.494 -0.372 -0.000) 1.540 1.726 ( -7.267 11.769 0.000) 13.832 1.788 ( -0.001 3.191 0.000) 3.191 1.820 ( -0.319 6.175 0.000) 6.183 1.917 ( -5.297 5.889 0.000) 7.920 2.011 ( -3.260 -1.354 -0.000) 3.530 2.095 ( 0.797 6.733 0.000) 6.780 2.104 ( 4.757 -0.478 0.000) 4.781 2.149 ( 0.717 7.278 0.000) 7.313 2.195 ( 2.388 -4.581 -0.000) 5.166 2.264 ( -2.241 3.362 0.000) 4.041 2.283 ( 1.817 -1.223 -0.000) 2.190 2.318 ( 3.472 -8.885 -0.000) 9.539 2.331 ( 1.301 -5.858 -0.000) 6.001 2.539 ( 2.191 -0.075 0.000) 2.193 2.628 ( 1.468 -3.035 -0.000) 3.371 2.741 ( -1.830 -2.221 -0.000) 2.878 2.823 ( -1.569 3.585 0.000) 3.913 2.956 ( -2.723 2.469 0.000) 3.675 3.122 ( 5.203 -2.532 -0.000) 5.786 3.175 ( 2.259 -1.783 -0.000) 2.878 3.344 ( -1.286 -5.752 -0.000) 5.894 3.422 ( 4.287 -10.888 -0.000) 11.701 3.459 ( 2.756 -2.817 -0.000) 3.941 3.499 ( 1.439 1.569 0.000) 2.129 3.636 ( 3.118 5.191 0.000) 6.055 3.780 ( 0.327 -9.148 -0.000) 9.154 3.821 ( -2.806 -3.997 -0.000) 4.884 3.924 ( -1.080 -0.918 -0.000) 1.418 4.030 ( -4.208 0.500 -0.000) 4.238 4.436 ( 4.184 -6.910 -0.000) 8.078 4.696 ( -7.528 15.176 0.000) 16.941 4.793 ( -0.514 2.468 0.000) 2.521 ======================= Grid point 90 (36/42) ======================= q-point: ( 0.75 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -0.000 -0.000 -2.656) 2.656 0.781 ( 0.000 0.000 2.656) 2.656 0.905 ( 0.000 0.000 -0.784) 0.784 0.905 ( 0.000 0.000 0.784) 0.784 0.915 ( -0.000 -0.000 -3.946) 3.946 0.915 ( 0.000 0.000 3.946) 3.946 0.916 ( -0.000 -0.000 -6.475) 6.475 0.916 ( 0.000 0.000 6.475) 6.475 1.107 ( 0.000 0.000 -1.573) 1.573 1.107 ( 0.000 0.000 1.573) 1.573 1.254 ( 0.000 0.000 -1.776) 1.776 1.254 ( -0.000 -0.000 1.776) 1.776 1.492 ( 0.000 0.000 -0.764) 0.764 1.492 ( 0.000 0.000 0.764) 0.764 1.590 ( -0.000 -0.000 -5.310) 5.310 1.590 ( 0.000 0.000 5.310) 5.310 1.622 ( -0.000 -0.000 -4.084) 4.084 1.622 ( 0.000 0.000 4.084) 4.084 1.911 ( 0.000 0.000 -1.521) 1.521 1.911 ( -0.000 -0.000 1.521) 1.521 1.955 ( -0.000 -0.000 -2.208) 2.208 1.955 ( 0.000 0.000 2.208) 2.208 2.119 ( -0.000 -0.000 -4.365) 4.365 2.119 ( 0.000 0.000 4.365) 4.365 2.362 ( -0.000 -0.000 -4.428) 4.428 2.362 ( -0.000 -0.000 4.428) 4.428 2.385 ( 0.000 0.000 -0.109) 0.109 2.385 ( -0.000 -0.000 0.109) 0.109 2.537 ( 0.000 0.000 -3.337) 3.337 2.537 ( 0.000 0.000 3.337) 3.337 2.645 ( 0.000 0.000 -3.683) 3.683 2.645 ( 0.000 0.000 3.683) 3.683 2.786 ( 0.000 0.000 -4.701) 4.701 2.786 ( -0.000 -0.000 4.701) 4.701 3.280 ( 0.000 0.000 -0.667) 0.667 3.280 ( 0.000 0.000 0.667) 0.667 3.452 ( -0.000 -0.000 -1.634) 1.634 3.452 ( -0.000 -0.000 1.634) 1.634 3.619 ( 0.000 0.000 -3.017) 3.017 3.619 ( 0.000 0.000 3.017) 3.017 3.649 ( 0.000 0.000 -2.066) 2.066 3.649 ( 0.000 0.000 2.066) 2.066 3.962 ( 0.000 0.000 -4.603) 4.603 3.962 ( 0.000 0.000 4.603) 4.603 4.027 ( 0.000 0.000 -4.979) 4.979 4.027 ( 0.000 0.000 4.979) 4.979 4.698 ( 0.000 0.000 -4.139) 4.139 4.698 ( 0.000 0.000 4.139) 4.139 ======================= Grid point 98 (37/42) ======================= q-point: (-0.46 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 -4.124 -9.048) 9.943 0.671 ( 0.000 -8.509 -5.414) 10.085 0.872 ( 0.000 -1.353 -0.484) 1.437 0.882 ( 0.000 -1.261 -3.478) 3.699 0.927 ( -0.000 -2.609 2.263) 3.454 0.937 ( -0.000 0.489 2.476) 2.524 0.982 ( -0.000 -2.815 2.246) 3.601 1.062 ( -0.000 0.942 -0.460) 1.048 1.091 ( 0.000 -2.075 -6.307) 6.640 1.141 ( 0.000 -0.550 0.135) 0.566 1.262 ( 0.000 0.990 -4.881) 4.981 1.362 ( 0.000 -6.805 -5.188) 8.557 1.421 ( -0.000 2.019 4.425) 4.864 1.519 ( 0.000 -5.586 3.632) 6.663 1.581 ( -0.000 5.100 -0.299) 5.109 1.765 ( -0.000 8.308 0.435) 8.319 1.925 ( -0.000 7.229 0.046) 7.229 1.944 ( -0.000 3.349 1.547) 3.688 1.976 ( -0.000 6.097 -2.472) 6.579 1.992 ( 0.000 -7.291 1.514) 7.447 2.012 ( 0.000 -0.311 -4.224) 4.236 2.077 ( 0.000 -2.207 -0.926) 2.394 2.125 ( -0.000 -3.874 5.689) 6.883 2.151 ( 0.000 -0.504 0.182) 0.535 2.161 ( -0.000 5.614 -0.932) 5.691 2.260 ( 0.000 0.155 -0.310) 0.347 2.267 ( -0.000 5.173 0.251) 5.179 2.282 ( -0.000 5.520 0.173) 5.523 2.428 ( 0.000 -5.790 -2.177) 6.186 2.468 ( -0.000 -0.537 3.708) 3.747 2.475 ( 0.000 -5.177 0.000) 5.177 2.715 ( -0.000 -0.110 1.276) 1.281 2.792 ( 0.000 -15.767 0.146) 15.768 2.938 ( -0.000 2.083 4.089) 4.589 3.052 ( -0.000 1.813 -0.452) 1.869 3.126 ( 0.000 -1.468 -0.342) 1.508 3.170 ( 0.000 -6.366 0.971) 6.440 3.312 ( -0.000 0.244 -0.177) 0.301 3.423 ( -0.000 0.069 1.634) 1.636 3.525 ( -0.000 0.554 1.898) 1.977 3.605 ( 0.000 -6.238 0.974) 6.314 3.641 ( 0.000 0.194 -0.171) 0.259 3.727 ( 0.000 -7.134 0.458) 7.149 3.919 ( -0.000 0.388 1.718) 1.762 4.146 ( -0.000 1.713 -0.330) 1.744 4.227 ( 0.000 -5.549 0.133) 5.551 4.850 ( -0.000 2.299 -1.083) 2.541 5.050 ( -0.000 11.119 -1.674) 11.244 ======================= Grid point 110 (38/42) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -0.000 3.340 -0.000) 3.340 0.843 ( -0.000 4.138 -0.000) 4.138 0.905 ( -0.000 0.353 -0.000) 0.353 0.943 ( 0.000 -11.712 0.000) 11.712 0.968 ( -0.000 2.171 -0.000) 2.171 0.982 ( 0.000 -2.707 0.000) 2.707 1.033 ( 0.000 -6.472 0.000) 6.472 1.084 ( -0.000 2.871 -0.000) 2.871 1.112 ( 0.000 -2.642 0.000) 2.642 1.215 ( 0.000 -7.995 0.000) 7.995 1.284 ( -0.000 0.717 -0.000) 0.717 1.321 ( -0.000 4.059 -0.000) 4.059 1.476 ( -0.000 4.111 -0.000) 4.111 1.577 ( 0.000 -8.892 0.000) 8.892 1.601 ( 0.000 -4.646 0.000) 4.646 1.604 ( -0.000 5.446 -0.000) 5.446 1.810 ( -0.000 4.969 -0.000) 4.969 1.812 ( -0.000 11.508 -0.000) 11.508 1.824 ( -0.000 5.576 -0.000) 5.576 1.983 ( -0.000 9.089 -0.000) 9.089 2.036 ( -0.000 0.572 -0.000) 0.572 2.071 ( -0.000 0.243 -0.000) 0.243 2.081 ( -0.000 5.705 -0.000) 5.705 2.116 ( -0.000 9.858 -0.000) 9.858 2.155 ( 0.000 -5.542 0.000) 5.542 2.268 ( 0.000 -0.452 0.000) 0.452 2.285 ( 0.000 -10.625 0.000) 10.625 2.297 ( -0.000 5.087 -0.000) 5.087 2.316 ( 0.000 -7.005 0.000) 7.005 2.510 ( 0.000 -1.581 0.000) 1.581 2.608 ( 0.000 -5.195 0.000) 5.195 2.764 ( 0.000 -1.752 0.000) 1.752 2.840 ( -0.000 3.761 -0.000) 3.761 2.987 ( -0.000 2.688 -0.000) 2.688 3.060 ( 0.000 -5.394 0.000) 5.394 3.150 ( 0.000 -0.719 0.000) 0.719 3.359 ( 0.000 -13.645 0.000) 13.645 3.368 ( 0.000 -5.027 0.000) 5.027 3.430 ( 0.000 -1.850 0.000) 1.850 3.481 ( -0.000 1.474 -0.000) 1.474 3.602 ( -0.000 3.833 -0.000) 3.833 3.780 ( 0.000 -10.553 0.000) 10.553 3.846 ( 0.000 -4.825 0.000) 4.825 3.929 ( 0.000 -2.736 0.000) 2.736 4.104 ( -0.000 2.349 -0.000) 2.349 4.376 ( 0.000 -8.901 0.000) 8.901 4.777 ( -0.000 16.397 -0.000) 16.397 4.799 ( -0.000 3.345 -0.000) 3.345 ======================= Grid point 114 (39/42) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 4.722 -4.722 -0.000) 6.678 0.831 ( -4.353 4.353 0.000) 6.157 0.861 ( -0.796 0.796 0.000) 1.125 0.898 ( 7.130 -7.130 -0.000) 10.083 0.912 ( -1.331 1.331 0.000) 1.883 0.932 ( 1.131 -1.131 -0.000) 1.599 0.962 ( 3.685 -3.685 -0.000) 5.212 1.070 ( 1.554 -1.554 -0.000) 2.198 1.141 ( 0.408 -0.408 -0.000) 0.577 1.169 ( 0.284 -0.284 -0.000) 0.402 1.313 ( -0.772 0.772 0.000) 1.092 1.393 ( -0.072 0.072 0.000) 0.102 1.445 ( 1.814 -1.814 -0.000) 2.565 1.458 ( 1.445 -1.445 -0.000) 2.044 1.560 ( -2.226 2.226 0.000) 3.148 1.703 ( -5.232 5.232 0.000) 7.399 1.853 ( -4.584 4.584 0.000) 6.482 1.929 ( -2.934 2.934 0.000) 4.150 1.948 ( -6.960 6.960 0.000) 9.843 1.988 ( -0.556 0.556 0.000) 0.786 2.079 ( -8.242 8.242 0.000) 11.656 2.086 ( 8.756 -8.756 -0.000) 12.384 2.088 ( 1.865 -1.865 -0.000) 2.637 2.108 ( 2.545 -2.545 -0.000) 3.599 2.228 ( 3.045 -3.045 -0.000) 4.306 2.230 ( -1.256 1.256 0.000) 1.776 2.241 ( -3.389 3.389 0.000) 4.793 2.274 ( 0.554 -0.554 -0.000) 0.784 2.357 ( -3.793 3.793 0.000) 5.365 2.525 ( 5.590 -5.590 -0.000) 7.906 2.527 ( 1.833 -1.833 -0.000) 2.593 2.700 ( 0.771 -0.771 -0.000) 1.091 2.879 ( -1.819 1.819 0.000) 2.572 2.952 ( 12.195 -12.195 -0.000) 17.247 3.023 ( -2.982 2.982 0.000) 4.217 3.139 ( 0.977 -0.977 -0.000) 1.382 3.229 ( 5.866 -5.866 -0.000) 8.296 3.301 ( -0.089 0.089 0.000) 0.125 3.418 ( 1.163 -1.163 -0.000) 1.645 3.518 ( 0.040 -0.040 -0.000) 0.057 3.634 ( 4.439 -4.439 -0.000) 6.277 3.692 ( 1.285 -1.285 -0.000) 1.817 3.732 ( 2.524 -2.524 -0.000) 3.570 3.907 ( 0.544 -0.544 -0.000) 0.770 4.077 ( -3.905 3.905 0.000) 5.522 4.308 ( 5.466 -5.466 -0.000) 7.730 4.840 ( -1.813 1.813 0.000) 2.563 4.960 ( -9.644 9.644 0.000) 13.638 ======================= Grid point 128 (40/42) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 0.000 -5.678) 5.678 0.573 ( 0.000 0.000 -5.678) 5.678 0.859 ( 0.000 0.000 -2.604) 2.604 0.859 ( 0.000 0.000 -2.604) 2.604 0.923 ( -0.000 -0.000 2.336) 2.336 0.923 ( -0.000 -0.000 2.336) 2.336 0.972 ( -0.000 -0.000 2.456) 2.456 1.058 ( 0.000 0.000 -13.076) 13.076 1.094 ( 0.000 0.000 -1.032) 1.032 1.140 ( -0.000 -0.000 0.971) 0.971 1.282 ( 0.000 0.000 -6.260) 6.260 1.282 ( 0.000 0.000 -6.260) 6.260 1.442 ( -0.000 -0.000 4.955) 4.955 1.442 ( -0.000 -0.000 4.955) 4.955 1.638 ( 0.000 0.000 -0.054) 0.054 1.807 ( -0.000 -0.000 5.480) 5.480 1.869 ( -0.000 -0.000 1.183) 1.183 1.999 ( -0.000 -0.000 1.120) 1.120 1.999 ( -0.000 -0.000 1.120) 1.120 2.040 ( 0.000 0.000 -2.245) 2.245 2.040 ( 0.000 0.000 -2.245) 2.245 2.060 ( 0.000 0.000 -9.068) 9.068 2.124 ( -0.000 -0.000 4.758) 4.758 2.124 ( -0.000 -0.000 4.758) 4.758 2.262 ( 0.000 0.000 -0.249) 0.249 2.267 ( 0.000 0.000 -4.980) 4.980 2.322 ( 0.000 0.000 -2.790) 2.790 2.331 ( -0.000 -0.000 0.141) 0.141 2.350 ( -0.000 -0.000 3.123) 3.123 2.426 ( 0.000 0.000 -1.146) 1.146 2.426 ( 0.000 0.000 -1.146) 1.146 2.572 ( -0.000 -0.000 2.120) 2.120 2.722 ( -0.000 -0.000 4.582) 4.582 2.961 ( -0.000 -0.000 4.447) 4.447 3.080 ( 0.000 0.000 -1.065) 1.065 3.104 ( 0.000 0.000 -1.061) 1.061 3.104 ( 0.000 0.000 -1.061) 1.061 3.338 ( 0.000 0.000 -0.137) 0.137 3.431 ( -0.000 -0.000 2.086) 2.086 3.530 ( -0.000 -0.000 1.406) 1.406 3.530 ( -0.000 -0.000 1.406) 1.406 3.636 ( 0.000 0.000 -0.138) 0.138 3.636 ( 0.000 0.000 -0.138) 0.138 3.932 ( -0.000 -0.000 2.113) 2.113 4.165 ( 0.000 0.000 -0.413) 0.413 4.165 ( 0.000 0.000 -0.413) 0.413 4.874 ( 0.000 0.000 -1.054) 1.054 5.173 ( 0.000 0.000 -0.781) 0.781 ======================= Grid point 141 (41/42) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 -8.665 0.000) 8.665 0.778 ( 0.000 -11.304 0.000) 11.304 0.828 ( -0.000 4.909 -0.000) 4.909 0.909 ( -0.000 1.684 -0.000) 1.684 0.925 ( 0.000 -2.129 0.000) 2.129 0.927 ( 0.000 -2.281 0.000) 2.281 0.954 ( 0.000 -3.590 0.000) 3.590 1.065 ( -0.000 1.496 -0.000) 1.496 1.139 ( 0.000 -1.105 0.000) 1.105 1.146 ( -0.000 3.048 -0.000) 3.048 1.310 ( -0.000 2.122 -0.000) 2.122 1.378 ( -0.000 1.424 -0.000) 1.424 1.414 ( 0.000 -6.118 0.000) 6.118 1.482 ( 0.000 -6.596 0.000) 6.596 1.585 ( -0.000 5.071 -0.000) 5.071 1.761 ( -0.000 6.825 -0.000) 6.825 1.916 ( -0.000 0.322 -0.000) 0.322 1.933 ( -0.000 4.746 -0.000) 4.746 1.989 ( 0.000 -6.259 0.000) 6.259 2.000 ( -0.000 6.522 -0.000) 6.522 2.032 ( 0.000 -2.755 0.000) 2.755 2.065 ( 0.000 -0.572 0.000) 0.572 2.074 ( 0.000 -1.053 0.000) 1.053 2.183 ( -0.000 9.496 -0.000) 9.496 2.201 ( 0.000 -3.135 0.000) 3.135 2.250 ( -0.000 3.628 -0.000) 3.628 2.263 ( -0.000 5.499 -0.000) 5.499 2.264 ( -0.000 0.055 -0.000) 0.055 2.422 ( -0.000 4.419 -0.000) 4.419 2.456 ( 0.000 -8.117 0.000) 8.117 2.468 ( 0.000 -2.390 0.000) 2.390 2.710 ( 0.000 -2.824 0.000) 2.824 2.791 ( 0.000 -17.837 0.000) 17.837 2.898 ( -0.000 1.899 -0.000) 1.899 3.056 ( -0.000 3.015 -0.000) 3.015 3.130 ( 0.000 -1.123 0.000) 1.123 3.165 ( 0.000 -4.909 0.000) 4.909 3.314 ( -0.000 0.234 -0.000) 0.234 3.408 ( 0.000 -0.283 0.000) 0.283 3.508 ( -0.000 0.927 -0.000) 0.927 3.596 ( 0.000 -6.891 0.000) 6.891 3.643 ( -0.000 0.213 -0.000) 0.213 3.723 ( 0.000 -6.380 0.000) 6.380 3.902 ( -0.000 0.166 -0.000) 0.166 4.149 ( -0.000 1.774 -0.000) 1.774 4.226 ( 0.000 -5.287 0.000) 5.287 4.860 ( -0.000 2.240 -0.000) 2.240 5.064 ( -0.000 10.615 -0.000) 10.615 ======================= Grid point 170 (42/42) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.25e-05 1.25e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 0.000 0.000 -0.000) 0.000 0.626 ( 0.000 0.000 -0.000) 0.000 0.885 ( -0.000 -0.000 0.000) 0.000 0.885 ( -0.000 -0.000 0.000) 0.000 0.901 ( 0.000 0.000 -0.000) 0.000 0.901 ( 0.000 0.000 -0.000) 0.000 0.949 ( 0.000 0.000 -0.000) 0.000 1.103 ( 0.000 0.000 -0.000) 0.000 1.131 ( 0.000 0.000 -0.000) 0.000 1.186 ( 0.000 0.000 -0.000) 0.000 1.348 ( 0.000 0.000 -0.000) 0.000 1.348 ( 0.000 0.000 -0.000) 0.000 1.389 ( 0.000 0.000 -0.000) 0.000 1.389 ( 0.000 0.000 -0.000) 0.000 1.639 ( 0.000 0.000 -0.000) 0.000 1.746 ( 0.000 0.000 -0.000) 0.000 1.858 ( 0.000 0.000 -0.000) 0.000 1.990 ( 0.000 0.000 -0.000) 0.000 1.990 ( 0.000 0.000 -0.000) 0.000 2.064 ( -0.000 -0.000 0.000) 0.000 2.064 ( -0.000 -0.000 0.000) 0.000 2.071 ( 0.000 0.000 -0.000) 0.000 2.071 ( 0.000 0.000 -0.000) 0.000 2.180 ( -0.000 -0.000 0.000) 0.000 2.264 ( 0.000 0.000 -0.000) 0.000 2.284 ( 0.000 0.000 -0.000) 0.000 2.316 ( 0.000 0.000 -0.000) 0.000 2.330 ( 0.000 0.000 -0.000) 0.000 2.350 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.682 ( 0.000 0.000 -0.000) 0.000 2.918 ( 0.000 0.000 -0.000) 0.000 3.089 ( 0.000 0.000 -0.000) 0.000 3.114 ( 0.000 0.000 -0.000) 0.000 3.114 ( 0.000 0.000 -0.000) 0.000 3.339 ( 0.000 0.000 -0.000) 0.000 3.411 ( 0.000 0.000 -0.000) 0.000 3.517 ( 0.000 0.000 -0.000) 0.000 3.517 ( 0.000 0.000 -0.000) 0.000 3.638 ( 0.000 0.000 -0.000) 0.000 3.638 ( 0.000 0.000 -0.000) 0.000 3.912 ( 0.000 0.000 -0.000) 0.000 4.169 ( 0.000 0.000 -0.000) 0.000 4.169 ( 0.000 0.000 -0.000) 0.000 4.884 ( 0.000 0.000 -0.000) 0.000 5.180 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 11.261 11.261 10.092 -0.000 -0.000 -0.000 3/13824 20.0 2.846 2.846 2.261 -0.000 -0.000 -0.000 3/13824 30.0 1.618 1.618 1.199 -0.000 -0.000 -0.000 3/13824 40.0 1.156 1.156 0.830 -0.000 -0.000 -0.000 3/13824 50.0 0.914 0.914 0.645 -0.000 -0.000 -0.000 3/13824 60.0 0.762 0.762 0.531 -0.000 -0.000 -0.000 3/13824 70.0 0.656 0.656 0.453 -0.000 -0.000 -0.000 3/13824 80.0 0.577 0.577 0.396 -0.000 -0.000 -0.000 3/13824 90.0 0.515 0.515 0.352 -0.000 -0.000 -0.000 3/13824 100.0 0.466 0.466 0.317 -0.000 -0.000 -0.000 3/13824 110.0 0.425 0.425 0.289 -0.000 -0.000 -0.000 3/13824 120.0 0.391 0.391 0.265 -0.000 -0.000 -0.000 3/13824 130.0 0.362 0.362 0.245 -0.000 -0.000 -0.000 3/13824 140.0 0.337 0.337 0.227 -0.000 -0.000 -0.000 3/13824 150.0 0.315 0.315 0.212 -0.000 -0.000 -0.000 3/13824 160.0 0.295 0.295 0.199 -0.000 -0.000 -0.000 3/13824 170.0 0.278 0.278 0.187 -0.000 -0.000 -0.000 3/13824 180.0 0.263 0.263 0.177 -0.000 -0.000 -0.000 3/13824 190.0 0.250 0.250 0.168 -0.000 -0.000 -0.000 3/13824 200.0 0.237 0.237 0.160 -0.000 -0.000 -0.000 3/13824 210.0 0.226 0.226 0.152 -0.000 -0.000 -0.000 3/13824 220.0 0.216 0.216 0.145 -0.000 -0.000 -0.000 3/13824 230.0 0.207 0.207 0.139 -0.000 -0.000 -0.000 3/13824 240.0 0.198 0.198 0.133 -0.000 -0.000 -0.000 3/13824 250.0 0.191 0.191 0.128 -0.000 -0.000 -0.000 3/13824 260.0 0.183 0.183 0.123 -0.000 -0.000 -0.000 3/13824 270.0 0.177 0.177 0.118 -0.000 -0.000 -0.000 3/13824 280.0 0.170 0.170 0.114 -0.000 -0.000 -0.000 3/13824 290.0 0.165 0.165 0.110 -0.000 -0.000 -0.000 3/13824 300.0 0.159 0.159 0.107 -0.000 -0.000 -0.000 3/13824 310.0 0.154 0.154 0.103 -0.000 -0.000 -0.000 3/13824 320.0 0.149 0.149 0.100 -0.000 -0.000 -0.000 3/13824 330.0 0.145 0.145 0.097 -0.000 -0.000 -0.000 3/13824 340.0 0.141 0.141 0.094 -0.000 -0.000 -0.000 3/13824 350.0 0.137 0.137 0.091 -0.000 -0.000 -0.000 3/13824 360.0 0.133 0.133 0.089 -0.000 -0.000 -0.000 3/13824 370.0 0.129 0.129 0.086 -0.000 -0.000 -0.000 3/13824 380.0 0.126 0.126 0.084 -0.000 -0.000 -0.000 3/13824 390.0 0.123 0.123 0.082 -0.000 -0.000 -0.000 3/13824 400.0 0.120 0.120 0.080 -0.000 -0.000 -0.000 3/13824 410.0 0.117 0.117 0.078 -0.000 -0.000 -0.000 3/13824 420.0 0.114 0.114 0.076 -0.000 -0.000 -0.000 3/13824 430.0 0.111 0.111 0.074 -0.000 -0.000 -0.000 3/13824 440.0 0.109 0.109 0.073 -0.000 -0.000 -0.000 3/13824 450.0 0.106 0.106 0.071 -0.000 -0.000 -0.000 3/13824 460.0 0.104 0.104 0.070 -0.000 -0.000 -0.000 3/13824 470.0 0.102 0.102 0.068 -0.000 -0.000 -0.000 3/13824 480.0 0.100 0.100 0.067 -0.000 -0.000 -0.000 3/13824 490.0 0.098 0.098 0.065 -0.000 -0.000 -0.000 3/13824 500.0 0.096 0.096 0.064 -0.000 -0.000 -0.000 3/13824 510.0 0.094 0.094 0.063 -0.000 -0.000 -0.000 3/13824 520.0 0.092 0.092 0.062 -0.000 -0.000 -0.000 3/13824 530.0 0.090 0.090 0.060 -0.000 -0.000 -0.000 3/13824 540.0 0.089 0.089 0.059 -0.000 -0.000 -0.000 3/13824 550.0 0.087 0.087 0.058 -0.000 -0.000 -0.000 3/13824 560.0 0.086 0.086 0.057 -0.000 -0.000 -0.000 3/13824 570.0 0.084 0.084 0.056 -0.000 -0.000 -0.000 3/13824 580.0 0.083 0.083 0.055 -0.000 -0.000 -0.000 3/13824 590.0 0.081 0.081 0.054 -0.000 -0.000 -0.000 3/13824 600.0 0.080 0.080 0.053 -0.000 -0.000 -0.000 3/13824 610.0 0.079 0.079 0.052 -0.000 -0.000 -0.000 3/13824 620.0 0.077 0.077 0.052 -0.000 -0.000 -0.000 3/13824 630.0 0.076 0.076 0.051 -0.000 -0.000 -0.000 3/13824 640.0 0.075 0.075 0.050 -0.000 -0.000 -0.000 3/13824 650.0 0.074 0.074 0.049 -0.000 -0.000 -0.000 3/13824 660.0 0.073 0.073 0.049 -0.000 -0.000 -0.000 3/13824 670.0 0.072 0.072 0.048 -0.000 -0.000 -0.000 3/13824 680.0 0.070 0.070 0.047 -0.000 -0.000 -0.000 3/13824 690.0 0.069 0.069 0.046 -0.000 -0.000 -0.000 3/13824 700.0 0.068 0.068 0.046 -0.000 -0.000 -0.000 3/13824 710.0 0.068 0.068 0.045 -0.000 -0.000 -0.000 3/13824 720.0 0.067 0.067 0.044 -0.000 -0.000 -0.000 3/13824 730.0 0.066 0.066 0.044 -0.000 -0.000 -0.000 3/13824 740.0 0.065 0.065 0.043 -0.000 -0.000 -0.000 3/13824 750.0 0.064 0.064 0.043 -0.000 -0.000 -0.000 3/13824 760.0 0.063 0.063 0.042 -0.000 -0.000 -0.000 3/13824 770.0 0.062 0.062 0.042 -0.000 -0.000 -0.000 3/13824 780.0 0.061 0.061 0.041 -0.000 -0.000 -0.000 3/13824 790.0 0.061 0.061 0.041 -0.000 -0.000 -0.000 3/13824 800.0 0.060 0.060 0.040 -0.000 -0.000 -0.000 3/13824 810.0 0.059 0.059 0.040 -0.000 -0.000 -0.000 3/13824 820.0 0.058 0.058 0.039 -0.000 -0.000 -0.000 3/13824 830.0 0.058 0.058 0.039 -0.000 -0.000 -0.000 3/13824 840.0 0.057 0.057 0.038 -0.000 -0.000 -0.000 3/13824 850.0 0.056 0.056 0.038 -0.000 -0.000 -0.000 3/13824 860.0 0.056 0.056 0.037 -0.000 -0.000 -0.000 3/13824 870.0 0.055 0.055 0.037 -0.000 -0.000 -0.000 3/13824 880.0 0.054 0.054 0.036 -0.000 -0.000 -0.000 3/13824 890.0 0.054 0.054 0.036 -0.000 -0.000 -0.000 3/13824 900.0 0.053 0.053 0.036 -0.000 -0.000 -0.000 3/13824 910.0 0.053 0.053 0.035 -0.000 -0.000 -0.000 3/13824 920.0 0.052 0.052 0.035 -0.000 -0.000 -0.000 3/13824 930.0 0.052 0.052 0.034 -0.000 -0.000 -0.000 3/13824 940.0 0.051 0.051 0.034 -0.000 -0.000 -0.000 3/13824 950.0 0.050 0.050 0.034 -0.000 -0.000 -0.000 3/13824 960.0 0.050 0.050 0.033 -0.000 -0.000 -0.000 3/13824 970.0 0.049 0.049 0.033 -0.000 -0.000 -0.000 3/13824 980.0 0.049 0.049 0.033 -0.000 -0.000 -0.000 3/13824 990.0 0.048 0.048 0.032 -0.000 -0.000 -0.000 3/13824 1000.0 0.048 0.048 0.032 -0.000 -0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m2624.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|