----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:17:03]------------------------- Compiled with OpenMP support (max 128 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.904435480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.044774050000000 Atomic positions (fractional): *1 Ba 0.49825261607375 0.89109174281492 0.01366085797001 137.327 2 Ba 0.49825261607375 0.60890825718508 0.01366085797001 137.327 3 Ba 0.99825261607375 0.89109174281492 0.48633914202999 137.327 4 Ba 0.99825261607375 0.60890825718508 0.48633914202999 137.327 5 Ba 0.00174738392625 0.39109174281492 0.51366085797001 137.327 6 Ba 0.00174738392625 0.10890825718508 0.51366085797001 137.327 7 Ba 0.50174738392625 0.39109174281492 0.98633914202999 137.327 8 Ba 0.50174738392625 0.10890825718508 0.98633914202999 137.327 *9 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 10 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 *11 Sc 0.03101868427450 0.25000000000000 0.06782215986477 44.956 12 Sc 0.53101868427450 0.25000000000000 0.43217784013523 44.956 13 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 14 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 15 Sc 0.46898131572550 0.75000000000000 0.56782215986477 44.956 16 Sc 0.96898131572550 0.75000000000000 0.93217784013523 44.956 *17 O 0.00943753741400 0.86301870752083 0.04797019628126 15.999 18 O 0.00943753741400 0.63698129247917 0.04797019628126 15.999 *19 O 0.35282953355482 0.25000000000000 0.15521243315097 15.999 *20 O 0.24775427208883 0.49264655838332 0.25258123030083 15.999 21 O 0.24775427208883 0.00735344161669 0.25258123030083 15.999 22 O 0.74775427208882 0.49264655838332 0.24741876969917 15.999 23 O 0.74775427208882 0.00735344161669 0.24741876969917 15.999 24 O 0.85282953355482 0.25000000000000 0.34478756684903 15.999 25 O 0.50943753741400 0.86301870752083 0.45202980371874 15.999 26 O 0.50943753741400 0.63698129247917 0.45202980371874 15.999 27 O 0.49056246258600 0.36301870752083 0.54797019628126 15.999 28 O 0.49056246258600 0.13698129247917 0.54797019628126 15.999 29 O 0.14717046644518 0.75000000000000 0.65521243315097 15.999 30 O 0.25224572791117 0.99264655838331 0.75258123030083 15.999 31 O 0.25224572791117 0.50735344161669 0.75258123030083 15.999 32 O 0.75224572791118 0.99264655838331 0.74741876969917 15.999 33 O 0.75224572791118 0.50735344161669 0.74741876969917 15.999 34 O 0.64717046644518 0.75000000000000 0.84478756684903 15.999 35 O 0.99056246258600 0.36301870752083 0.95202980371874 15.999 36 O 0.99056246258600 0.13698129247917 0.95202980371874 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.904435480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.044774050000000 Atomic positions (fractional): *1 Ba 0.49825261607375 0.89109174281492 0.01366085797001 137.327 > 1 2 Ba 0.49825261607375 0.60890825718508 0.01366085797001 137.327 > 2 3 Ba 0.99825261607375 0.89109174281492 0.48633914202999 137.327 > 3 4 Ba 0.99825261607375 0.60890825718508 0.48633914202999 137.327 > 4 5 Ba 0.00174738392625 0.39109174281492 0.51366085797001 137.327 > 5 6 Ba 0.00174738392625 0.10890825718508 0.51366085797001 137.327 > 6 7 Ba 0.50174738392625 0.39109174281492 0.98633914202999 137.327 > 7 8 Ba 0.50174738392625 0.10890825718508 0.98633914202999 137.327 > 8 *9 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 9 10 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 10 *11 Sc 0.03101868427450 0.25000000000000 0.06782215986477 44.956 > 11 12 Sc 0.53101868427450 0.25000000000000 0.43217784013523 44.956 > 12 13 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 13 14 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 14 15 Sc 0.46898131572550 0.75000000000000 0.56782215986477 44.956 > 15 16 Sc 0.96898131572550 0.75000000000000 0.93217784013523 44.956 > 16 *17 O 0.00943753741400 0.86301870752083 0.04797019628126 15.999 > 17 18 O 0.00943753741400 0.63698129247917 0.04797019628126 15.999 > 18 *19 O 0.35282953355482 0.25000000000000 0.15521243315097 15.999 > 19 *20 O 0.24775427208883 0.49264655838332 0.25258123030083 15.999 > 20 21 O 0.24775427208883 0.00735344161669 0.25258123030083 15.999 > 21 22 O 0.74775427208882 0.49264655838332 0.24741876969917 15.999 > 22 23 O 0.74775427208882 0.00735344161669 0.24741876969917 15.999 > 23 24 O 0.85282953355482 0.25000000000000 0.34478756684903 15.999 > 24 25 O 0.50943753741400 0.86301870752083 0.45202980371874 15.999 > 25 26 O 0.50943753741400 0.63698129247917 0.45202980371874 15.999 > 26 27 O 0.49056246258600 0.36301870752083 0.54797019628126 15.999 > 27 28 O 0.49056246258600 0.13698129247917 0.54797019628126 15.999 > 28 29 O 0.14717046644518 0.75000000000000 0.65521243315097 15.999 > 29 30 O 0.25224572791117 0.99264655838331 0.75258123030083 15.999 > 30 31 O 0.25224572791117 0.50735344161669 0.75258123030083 15.999 > 31 32 O 0.75224572791118 0.99264655838331 0.74741876969917 15.999 > 32 33 O 0.75224572791118 0.50735344161669 0.74741876969917 15.999 > 33 34 O 0.64717046644518 0.75000000000000 0.84478756684903 15.999 > 34 35 O 0.99056246258600 0.36301870752083 0.95202980371874 15.999 > 35 36 O 0.99056246258600 0.13698129247917 0.95202980371874 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.808870960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.089548100000000 Atomic positions (fractional): *1 Ba 0.24912630803688 0.89109174281492 0.00683042898500 137.327 > 1 2 Ba 0.74912630803688 0.89109174281492 0.00683042898500 137.327 > 1 3 Ba 0.24912630803688 0.89109174281492 0.50683042898500 137.327 > 1 4 Ba 0.74912630803688 0.89109174281492 0.50683042898500 137.327 > 1 5 Ba 0.24912630803688 0.60890825718508 0.00683042898500 137.327 > 2 6 Ba 0.74912630803688 0.60890825718508 0.00683042898500 137.327 > 2 7 Ba 0.24912630803688 0.60890825718508 0.50683042898500 137.327 > 2 8 Ba 0.74912630803688 0.60890825718508 0.50683042898500 137.327 > 2 9 Ba 0.49912630803688 0.89109174281492 0.24316957101500 137.327 > 3 10 Ba 0.99912630803688 0.89109174281492 0.24316957101500 137.327 > 3 11 Ba 0.49912630803688 0.89109174281492 0.74316957101500 137.327 > 3 12 Ba 0.99912630803688 0.89109174281492 0.74316957101500 137.327 > 3 13 Ba 0.49912630803688 0.60890825718508 0.24316957101500 137.327 > 4 14 Ba 0.99912630803688 0.60890825718508 0.24316957101500 137.327 > 4 15 Ba 0.49912630803688 0.60890825718508 0.74316957101500 137.327 > 4 16 Ba 0.99912630803688 0.60890825718508 0.74316957101500 137.327 > 4 17 Ba 0.00087369196312 0.39109174281492 0.25683042898500 137.327 > 5 18 Ba 0.50087369196312 0.39109174281492 0.25683042898500 137.327 > 5 19 Ba 0.00087369196312 0.39109174281492 0.75683042898500 137.327 > 5 20 Ba 0.50087369196312 0.39109174281492 0.75683042898500 137.327 > 5 21 Ba 0.00087369196312 0.10890825718508 0.25683042898500 137.327 > 6 22 Ba 0.50087369196312 0.10890825718508 0.25683042898500 137.327 > 6 23 Ba 0.00087369196312 0.10890825718508 0.75683042898500 137.327 > 6 24 Ba 0.50087369196312 0.10890825718508 0.75683042898500 137.327 > 6 25 Ba 0.25087369196312 0.39109174281492 0.49316957101500 137.327 > 7 26 Ba 0.75087369196312 0.39109174281492 0.49316957101500 137.327 > 7 27 Ba 0.25087369196312 0.39109174281492 0.99316957101500 137.327 > 7 28 Ba 0.75087369196312 0.39109174281492 0.99316957101500 137.327 > 7 29 Ba 0.25087369196312 0.10890825718508 0.49316957101500 137.327 > 8 30 Ba 0.75087369196312 0.10890825718508 0.49316957101500 137.327 > 8 31 Ba 0.25087369196312 0.10890825718508 0.99316957101500 137.327 > 8 32 Ba 0.75087369196312 0.10890825718508 0.99316957101500 137.327 > 8 *33 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 9 34 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 9 35 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 9 36 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 9 37 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 10 38 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 10 39 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 10 40 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 10 *41 Sc 0.01550934213725 0.25000000000000 0.03391107993238 44.956 > 11 42 Sc 0.51550934213725 0.25000000000000 0.03391107993238 44.956 > 11 43 Sc 0.01550934213725 0.25000000000000 0.53391107993238 44.956 > 11 44 Sc 0.51550934213725 0.25000000000000 0.53391107993238 44.956 > 11 45 Sc 0.26550934213725 0.25000000000000 0.21608892006762 44.956 > 12 46 Sc 0.76550934213725 0.25000000000000 0.21608892006762 44.956 > 12 47 Sc 0.26550934213725 0.25000000000000 0.71608892006762 44.956 > 12 48 Sc 0.76550934213725 0.25000000000000 0.71608892006762 44.956 > 12 49 Sc 0.25000000000000 0.50000000000000 0.25000000000000 44.956 > 13 50 Sc 0.75000000000000 0.50000000000000 0.25000000000000 44.956 > 13 51 Sc 0.25000000000000 0.50000000000000 0.75000000000000 44.956 > 13 52 Sc 0.75000000000000 0.50000000000000 0.75000000000000 44.956 > 13 53 Sc 0.25000000000000 0.00000000000000 0.25000000000000 44.956 > 14 54 Sc 0.75000000000000 0.00000000000000 0.25000000000000 44.956 > 14 55 Sc 0.25000000000000 0.00000000000000 0.75000000000000 44.956 > 14 56 Sc 0.75000000000000 0.00000000000000 0.75000000000000 44.956 > 14 57 Sc 0.23449065786275 0.75000000000000 0.28391107993238 44.956 > 15 58 Sc 0.73449065786275 0.75000000000000 0.28391107993238 44.956 > 15 59 Sc 0.23449065786275 0.75000000000000 0.78391107993238 44.956 > 15 60 Sc 0.73449065786275 0.75000000000000 0.78391107993238 44.956 > 15 61 Sc 0.48449065786275 0.75000000000000 0.46608892006762 44.956 > 16 62 Sc 0.98449065786275 0.75000000000000 0.46608892006762 44.956 > 16 63 Sc 0.48449065786275 0.75000000000000 0.96608892006762 44.956 > 16 64 Sc 0.98449065786275 0.75000000000000 0.96608892006762 44.956 > 16 *65 O 0.00471876870700 0.86301870752083 0.02398509814063 15.999 > 17 66 O 0.50471876870700 0.86301870752083 0.02398509814063 15.999 > 17 67 O 0.00471876870700 0.86301870752083 0.52398509814063 15.999 > 17 68 O 0.50471876870700 0.86301870752083 0.52398509814063 15.999 > 17 69 O 0.00471876870700 0.63698129247917 0.02398509814063 15.999 > 18 70 O 0.50471876870700 0.63698129247917 0.02398509814063 15.999 > 18 71 O 0.00471876870700 0.63698129247917 0.52398509814063 15.999 > 18 72 O 0.50471876870700 0.63698129247917 0.52398509814063 15.999 > 18 *73 O 0.17641476677741 0.25000000000000 0.07760621657548 15.999 > 19 74 O 0.67641476677741 0.25000000000000 0.07760621657548 15.999 > 19 75 O 0.17641476677741 0.25000000000000 0.57760621657548 15.999 > 19 76 O 0.67641476677741 0.25000000000000 0.57760621657548 15.999 > 19 *77 O 0.12387713604441 0.49264655838332 0.12629061515041 15.999 > 20 78 O 0.62387713604441 0.49264655838332 0.12629061515041 15.999 > 20 79 O 0.12387713604441 0.49264655838332 0.62629061515041 15.999 > 20 80 O 0.62387713604441 0.49264655838332 0.62629061515041 15.999 > 20 81 O 0.12387713604441 0.00735344161669 0.12629061515041 15.999 > 21 82 O 0.62387713604441 0.00735344161669 0.12629061515041 15.999 > 21 83 O 0.12387713604441 0.00735344161669 0.62629061515041 15.999 > 21 84 O 0.62387713604441 0.00735344161669 0.62629061515041 15.999 > 21 85 O 0.37387713604441 0.49264655838332 0.12370938484959 15.999 > 22 86 O 0.87387713604441 0.49264655838332 0.12370938484959 15.999 > 22 87 O 0.37387713604441 0.49264655838332 0.62370938484959 15.999 > 22 88 O 0.87387713604441 0.49264655838332 0.62370938484959 15.999 > 22 89 O 0.37387713604441 0.00735344161669 0.12370938484959 15.999 > 23 90 O 0.87387713604441 0.00735344161669 0.12370938484959 15.999 > 23 91 O 0.37387713604441 0.00735344161669 0.62370938484959 15.999 > 23 92 O 0.87387713604441 0.00735344161669 0.62370938484959 15.999 > 23 93 O 0.42641476677741 0.25000000000000 0.17239378342452 15.999 > 24 94 O 0.92641476677741 0.25000000000000 0.17239378342452 15.999 > 24 95 O 0.42641476677741 0.25000000000000 0.67239378342452 15.999 > 24 96 O 0.92641476677741 0.25000000000000 0.67239378342452 15.999 > 24 97 O 0.25471876870700 0.86301870752083 0.22601490185937 15.999 > 25 98 O 0.75471876870700 0.86301870752083 0.22601490185937 15.999 > 25 99 O 0.25471876870700 0.86301870752083 0.72601490185937 15.999 > 25 100 O 0.75471876870700 0.86301870752083 0.72601490185937 15.999 > 25 101 O 0.25471876870700 0.63698129247917 0.22601490185937 15.999 > 26 102 O 0.75471876870700 0.63698129247917 0.22601490185937 15.999 > 26 103 O 0.25471876870700 0.63698129247917 0.72601490185937 15.999 > 26 104 O 0.75471876870700 0.63698129247917 0.72601490185937 15.999 > 26 105 O 0.24528123129300 0.36301870752083 0.27398509814063 15.999 > 27 106 O 0.74528123129300 0.36301870752083 0.27398509814063 15.999 > 27 107 O 0.24528123129300 0.36301870752083 0.77398509814063 15.999 > 27 108 O 0.74528123129300 0.36301870752083 0.77398509814063 15.999 > 27 109 O 0.24528123129300 0.13698129247917 0.27398509814063 15.999 > 28 110 O 0.74528123129300 0.13698129247917 0.27398509814063 15.999 > 28 111 O 0.24528123129300 0.13698129247917 0.77398509814063 15.999 > 28 112 O 0.74528123129300 0.13698129247917 0.77398509814063 15.999 > 28 113 O 0.07358523322259 0.75000000000000 0.32760621657548 15.999 > 29 114 O 0.57358523322259 0.75000000000000 0.32760621657548 15.999 > 29 115 O 0.07358523322259 0.75000000000000 0.82760621657548 15.999 > 29 116 O 0.57358523322259 0.75000000000000 0.82760621657548 15.999 > 29 117 O 0.12612286395559 0.99264655838331 0.37629061515041 15.999 > 30 118 O 0.62612286395559 0.99264655838331 0.37629061515041 15.999 > 30 119 O 0.12612286395559 0.99264655838331 0.87629061515041 15.999 > 30 120 O 0.62612286395559 0.99264655838331 0.87629061515041 15.999 > 30 121 O 0.12612286395559 0.50735344161669 0.37629061515041 15.999 > 31 122 O 0.62612286395559 0.50735344161669 0.37629061515041 15.999 > 31 123 O 0.12612286395559 0.50735344161669 0.87629061515041 15.999 > 31 124 O 0.62612286395559 0.50735344161669 0.87629061515041 15.999 > 31 125 O 0.37612286395559 0.99264655838331 0.37370938484959 15.999 > 32 126 O 0.87612286395559 0.99264655838331 0.37370938484959 15.999 > 32 127 O 0.37612286395559 0.99264655838331 0.87370938484959 15.999 > 32 128 O 0.87612286395559 0.99264655838331 0.87370938484959 15.999 > 32 129 O 0.37612286395559 0.50735344161669 0.37370938484959 15.999 > 33 130 O 0.87612286395559 0.50735344161669 0.37370938484959 15.999 > 33 131 O 0.37612286395559 0.50735344161669 0.87370938484959 15.999 > 33 132 O 0.87612286395559 0.50735344161669 0.87370938484959 15.999 > 33 133 O 0.32358523322259 0.75000000000000 0.42239378342452 15.999 > 34 134 O 0.82358523322259 0.75000000000000 0.42239378342452 15.999 > 34 135 O 0.32358523322259 0.75000000000000 0.92239378342452 15.999 > 34 136 O 0.82358523322259 0.75000000000000 0.92239378342452 15.999 > 34 137 O 0.49528123129300 0.36301870752083 0.47601490185937 15.999 > 35 138 O 0.99528123129300 0.36301870752083 0.47601490185937 15.999 > 35 139 O 0.49528123129300 0.36301870752083 0.97601490185937 15.999 > 35 140 O 0.99528123129300 0.36301870752083 0.97601490185937 15.999 > 35 141 O 0.49528123129300 0.13698129247917 0.47601490185937 15.999 > 36 142 O 0.99528123129300 0.13698129247917 0.47601490185937 15.999 > 36 143 O 0.49528123129300 0.13698129247917 0.97601490185937 15.999 > 36 144 O 0.99528123129300 0.13698129247917 0.97601490185937 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3811320 0.0000000 0.0000000 0.0000000 4.4048475 0.0000000 0.0000000 0.0000000 4.3529829 -------------------------- Born effective charges -------------------------- 1 Ba 2.6058415 -0.1522920 -0.0622178 -0.1157215 2.4846746 0.0300901 -0.0539054 0.1281508 2.7667823 2 Ba 2.6058415 0.1522920 -0.0622178 0.1157215 2.4846746 -0.0300901 -0.0539054 -0.1281508 2.7667823 3 Ba 2.6058415 -0.1522920 0.0622178 -0.1157215 2.4846746 -0.0300901 0.0539054 -0.1281508 2.7667823 4 Ba 2.6058415 0.1522920 0.0622178 0.1157215 2.4846746 0.0300901 0.0539054 0.1281508 2.7667823 5 Ba 2.6058415 0.1522920 0.0622178 0.1157215 2.4846746 0.0300901 0.0539054 0.1281508 2.7667823 6 Ba 2.6058415 -0.1522920 0.0622178 -0.1157215 2.4846746 -0.0300901 0.0539054 -0.1281508 2.7667823 7 Ba 2.6058415 0.1522920 -0.0622178 0.1157215 2.4846746 -0.0300901 -0.0539054 -0.1281508 2.7667823 8 Ba 2.6058415 -0.1522920 -0.0622178 -0.1157215 2.4846746 0.0300901 -0.0539054 0.1281508 2.7667823 9 Sc 4.3864972 -0.0355047 -0.0230013 -0.0635900 3.6764254 -0.2226747 0.0175187 0.0805025 4.5371287 10 Sc 4.3864972 0.0355047 -0.0230013 0.0635900 3.6764254 0.2226747 0.0175187 -0.0805025 4.5371287 11 Sc 3.0708186 0.0000000 -0.3456159 0.0000000 4.2063333 0.0000000 -0.0493163 0.0000000 2.4826562 12 Sc 3.0708186 0.0000000 0.3456159 0.0000000 4.2063333 0.0000000 0.0493163 0.0000000 2.4826562 13 Sc 4.3864972 0.0355047 0.0230013 0.0635900 3.6764254 -0.2226747 -0.0175187 0.0805025 4.5371287 14 Sc 4.3864972 -0.0355047 0.0230013 -0.0635900 3.6764254 0.2226747 -0.0175187 -0.0805025 4.5371287 15 Sc 3.0708186 0.0000000 0.3456159 0.0000000 4.2063333 0.0000000 0.0493163 0.0000000 2.4826562 16 Sc 3.0708186 0.0000000 -0.3456159 0.0000000 4.2063333 0.0000000 -0.0493163 0.0000000 2.4826562 17 O -1.8647185 -0.1266147 -0.0274643 -0.1679747 -3.4838976 -0.5817421 -0.0577659 -0.4436595 -2.0796723 18 O -1.8647185 0.1266147 -0.0274643 0.1679747 -3.4838976 0.5817421 -0.0577659 0.4436595 -2.0796723 19 O -2.8720753 0.0000000 -0.8257516 0.0000000 -1.9602361 0.0000000 -0.6253774 0.0000000 -2.0520734 20 O -3.0337432 -0.0100911 -0.6435308 -0.0065871 -1.9620383 0.0147283 -0.6493404 -0.0217534 -3.1709658 21 O -3.0337432 0.0100911 -0.6435308 0.0065871 -1.9620383 -0.0147283 -0.6493404 0.0217534 -3.1709658 22 O -3.0337432 -0.0100911 0.6435308 -0.0065871 -1.9620383 -0.0147283 0.6493404 0.0217534 -3.1709658 23 O -3.0337432 0.0100911 0.6435308 0.0065871 -1.9620383 0.0147283 0.6493404 -0.0217534 -3.1709658 24 O -2.8720753 0.0000000 0.8257516 0.0000000 -1.9602361 0.0000000 0.6253774 0.0000000 -2.0520734 25 O -1.8647185 -0.1266147 0.0274643 -0.1679747 -3.4838976 0.5817421 0.0577659 0.4436595 -2.0796723 26 O -1.8647185 0.1266147 0.0274643 0.1679747 -3.4838976 -0.5817421 0.0577659 -0.4436595 -2.0796723 27 O -1.8647185 0.1266147 0.0274643 0.1679747 -3.4838976 -0.5817421 0.0577659 -0.4436595 -2.0796723 28 O -1.8647185 -0.1266147 0.0274643 -0.1679747 -3.4838976 0.5817421 0.0577659 0.4436595 -2.0796723 29 O -2.8720753 0.0000000 0.8257516 0.0000000 -1.9602361 0.0000000 0.6253774 0.0000000 -2.0520734 30 O -3.0337432 0.0100911 0.6435308 0.0065871 -1.9620383 0.0147283 0.6493404 -0.0217534 -3.1709658 31 O -3.0337432 -0.0100911 0.6435308 -0.0065871 -1.9620383 -0.0147283 0.6493404 0.0217534 -3.1709658 32 O -3.0337432 0.0100911 -0.6435308 0.0065871 -1.9620383 -0.0147283 -0.6493404 0.0217534 -3.1709658 33 O -3.0337432 -0.0100911 -0.6435308 -0.0065871 -1.9620383 0.0147283 -0.6493404 -0.0217534 -3.1709658 34 O -2.8720753 0.0000000 -0.8257516 0.0000000 -1.9602361 0.0000000 -0.6253774 0.0000000 -2.0520734 35 O -1.8647185 0.1266147 -0.0274643 0.1679747 -3.4838976 0.5817421 -0.0577659 0.4436595 -2.0796723 36 O -1.8647185 -0.1266147 -0.0274643 -0.1679747 -3.4838976 -0.5817421 -0.0577659 -0.4436595 -2.0796723 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3058 Number of blocks in projector: 3058 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 684 / 684 (1) 174 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 113 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 113 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 378 Use standard eigh solver. Tree of FC basis block matrices: - (3058, 3012), data: False |-- (378, 372), data: True |-- (378, 372), data: True |-- (378, 372), data: True |-- (620, 612), data: False |-- (620, 7), data: (620, 15) @ (15, 7) |-- (120, 113), data: True |-- (500, 492), data: False |-- (500, 7), data: (500, 15) @ (15, 7) |-- (250, 243), data: True |-- (250, 242), data: True |-- (620, 612), data: False |-- (620, 7), data: (620, 15) @ (15, 7) |-- (120, 113), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (684, 672), data: False |-- (684, 10), data: (684, 22) @ (22, 10) |-- (184, 174), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.071 Solver_block: 200 / 560 - Time: 1.014 Solver_block: 300 / 560 - Time: 1.018 Solver_block: 400 / 560 - Time: 1.011 Solver_block: 500 / 560 - Time: 1.020 Solver_block: 560 / 560 - Time: 0.662 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.926 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3058 Number of blocks in projector: 3058 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 684 / 684 (1) 174 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 113 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 620 Use submatrix version of eigh solver. (1) Block: 500 / 620 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 620 / 620 (1) 113 eigenvectors found. (1) Complementary block size: 15 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 378 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 378 Use standard eigh solver. Tree of FC basis block matrices: - (3058, 3012), data: False |-- (378, 372), data: True |-- (378, 372), data: True |-- (378, 372), data: True |-- (620, 612), data: False |-- (620, 7), data: (620, 15) @ (15, 7) |-- (120, 113), data: True |-- (500, 492), data: False |-- (500, 7), data: (500, 15) @ (15, 7) |-- (250, 243), data: True |-- (250, 242), data: True |-- (620, 612), data: False |-- (620, 7), data: (620, 15) @ (15, 7) |-- (120, 113), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (684, 672), data: False |-- (684, 10), data: (684, 22) @ (22, 10) |-- (184, 174), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), 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 2026-01-09 02:17:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:17:41]------------------------- Compiled with OpenMP support (max 128 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.904435480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.044774050000000 Atomic positions (fractional): 1 Ba 0.49825261607375 0.89109174281492 0.01366085797001 137.327 2 Ba 0.49825261607375 0.60890825718508 0.01366085797001 137.327 3 Ba 0.99825261607375 0.89109174281492 0.48633914202999 137.327 4 Ba 0.99825261607375 0.60890825718508 0.48633914202999 137.327 5 Ba 0.00174738392625 0.39109174281492 0.51366085797001 137.327 6 Ba 0.00174738392625 0.10890825718508 0.51366085797001 137.327 7 Ba 0.50174738392625 0.39109174281492 0.98633914202999 137.327 8 Ba 0.50174738392625 0.10890825718508 0.98633914202999 137.327 9 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 10 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 11 Sc 0.03101868427450 0.25000000000000 0.06782215986477 44.956 12 Sc 0.53101868427450 0.25000000000000 0.43217784013523 44.956 13 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 14 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 15 Sc 0.46898131572550 0.75000000000000 0.56782215986477 44.956 16 Sc 0.96898131572550 0.75000000000000 0.93217784013523 44.956 17 O 0.00943753741400 0.86301870752083 0.04797019628126 15.999 18 O 0.00943753741400 0.63698129247917 0.04797019628126 15.999 19 O 0.35282953355482 0.25000000000000 0.15521243315097 15.999 20 O 0.24775427208883 0.49264655838332 0.25258123030083 15.999 21 O 0.24775427208883 0.00735344161669 0.25258123030083 15.999 22 O 0.74775427208882 0.49264655838332 0.24741876969917 15.999 23 O 0.74775427208882 0.00735344161669 0.24741876969917 15.999 24 O 0.85282953355482 0.25000000000000 0.34478756684903 15.999 25 O 0.50943753741400 0.86301870752083 0.45202980371874 15.999 26 O 0.50943753741400 0.63698129247917 0.45202980371874 15.999 27 O 0.49056246258600 0.36301870752083 0.54797019628126 15.999 28 O 0.49056246258600 0.13698129247917 0.54797019628126 15.999 29 O 0.14717046644518 0.75000000000000 0.65521243315097 15.999 30 O 0.25224572791117 0.99264655838331 0.75258123030083 15.999 31 O 0.25224572791117 0.50735344161669 0.75258123030083 15.999 32 O 0.75224572791118 0.99264655838331 0.74741876969917 15.999 33 O 0.75224572791118 0.50735344161669 0.74741876969917 15.999 34 O 0.64717046644518 0.75000000000000 0.84478756684903 15.999 35 O 0.99056246258600 0.36301870752083 0.95202980371874 15.999 36 O 0.99056246258600 0.13698129247917 0.95202980371874 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.808870960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.089548100000000 Atomic positions (fractional): 1 Ba 0.24912630803688 0.89109174281492 0.00683042898500 137.327 > 1 2 Ba 0.74912630803688 0.89109174281492 0.00683042898500 137.327 > 1 3 Ba 0.24912630803688 0.89109174281492 0.50683042898500 137.327 > 1 4 Ba 0.74912630803688 0.89109174281492 0.50683042898500 137.327 > 1 5 Ba 0.24912630803688 0.60890825718508 0.00683042898500 137.327 > 5 6 Ba 0.74912630803688 0.60890825718508 0.00683042898500 137.327 > 5 7 Ba 0.24912630803688 0.60890825718508 0.50683042898500 137.327 > 5 8 Ba 0.74912630803688 0.60890825718508 0.50683042898500 137.327 > 5 9 Ba 0.49912630803688 0.89109174281492 0.24316957101500 137.327 > 9 10 Ba 0.99912630803688 0.89109174281492 0.24316957101500 137.327 > 9 11 Ba 0.49912630803688 0.89109174281492 0.74316957101500 137.327 > 9 12 Ba 0.99912630803688 0.89109174281492 0.74316957101500 137.327 > 9 13 Ba 0.49912630803688 0.60890825718508 0.24316957101500 137.327 > 13 14 Ba 0.99912630803688 0.60890825718508 0.24316957101500 137.327 > 13 15 Ba 0.49912630803688 0.60890825718508 0.74316957101500 137.327 > 13 16 Ba 0.99912630803688 0.60890825718508 0.74316957101500 137.327 > 13 17 Ba 0.00087369196312 0.39109174281492 0.25683042898500 137.327 > 17 18 Ba 0.50087369196312 0.39109174281492 0.25683042898500 137.327 > 17 19 Ba 0.00087369196312 0.39109174281492 0.75683042898500 137.327 > 17 20 Ba 0.50087369196312 0.39109174281492 0.75683042898500 137.327 > 17 21 Ba 0.00087369196312 0.10890825718508 0.25683042898500 137.327 > 21 22 Ba 0.50087369196312 0.10890825718508 0.25683042898500 137.327 > 21 23 Ba 0.00087369196312 0.10890825718508 0.75683042898500 137.327 > 21 24 Ba 0.50087369196312 0.10890825718508 0.75683042898500 137.327 > 21 25 Ba 0.25087369196312 0.39109174281492 0.49316957101500 137.327 > 25 26 Ba 0.75087369196312 0.39109174281492 0.49316957101500 137.327 > 25 27 Ba 0.25087369196312 0.39109174281492 0.99316957101500 137.327 > 25 28 Ba 0.75087369196312 0.39109174281492 0.99316957101500 137.327 > 25 29 Ba 0.25087369196312 0.10890825718508 0.49316957101500 137.327 > 29 30 Ba 0.75087369196312 0.10890825718508 0.49316957101500 137.327 > 29 31 Ba 0.25087369196312 0.10890825718508 0.99316957101500 137.327 > 29 32 Ba 0.75087369196312 0.10890825718508 0.99316957101500 137.327 > 29 33 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 33 34 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 33 35 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 33 36 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 33 37 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 37 38 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 37 39 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 37 40 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 37 41 Sc 0.01550934213725 0.25000000000000 0.03391107993238 44.956 > 41 42 Sc 0.51550934213725 0.25000000000000 0.03391107993238 44.956 > 41 43 Sc 0.01550934213725 0.25000000000000 0.53391107993238 44.956 > 41 44 Sc 0.51550934213725 0.25000000000000 0.53391107993238 44.956 > 41 45 Sc 0.26550934213725 0.25000000000000 0.21608892006762 44.956 > 45 46 Sc 0.76550934213725 0.25000000000000 0.21608892006762 44.956 > 45 47 Sc 0.26550934213725 0.25000000000000 0.71608892006762 44.956 > 45 48 Sc 0.76550934213725 0.25000000000000 0.71608892006762 44.956 > 45 49 Sc 0.25000000000000 0.50000000000000 0.25000000000000 44.956 > 49 50 Sc 0.75000000000000 0.50000000000000 0.25000000000000 44.956 > 49 51 Sc 0.25000000000000 0.50000000000000 0.75000000000000 44.956 > 49 52 Sc 0.75000000000000 0.50000000000000 0.75000000000000 44.956 > 49 53 Sc 0.25000000000000 0.00000000000000 0.25000000000000 44.956 > 53 54 Sc 0.75000000000000 0.00000000000000 0.25000000000000 44.956 > 53 55 Sc 0.25000000000000 0.00000000000000 0.75000000000000 44.956 > 53 56 Sc 0.75000000000000 0.00000000000000 0.75000000000000 44.956 > 53 57 Sc 0.23449065786275 0.75000000000000 0.28391107993238 44.956 > 57 58 Sc 0.73449065786275 0.75000000000000 0.28391107993238 44.956 > 57 59 Sc 0.23449065786275 0.75000000000000 0.78391107993238 44.956 > 57 60 Sc 0.73449065786275 0.75000000000000 0.78391107993238 44.956 > 57 61 Sc 0.48449065786275 0.75000000000000 0.46608892006762 44.956 > 61 62 Sc 0.98449065786275 0.75000000000000 0.46608892006762 44.956 > 61 63 Sc 0.48449065786275 0.75000000000000 0.96608892006762 44.956 > 61 64 Sc 0.98449065786275 0.75000000000000 0.96608892006762 44.956 > 61 65 O 0.00471876870700 0.86301870752083 0.02398509814063 15.999 > 65 66 O 0.50471876870700 0.86301870752083 0.02398509814063 15.999 > 65 67 O 0.00471876870700 0.86301870752083 0.52398509814063 15.999 > 65 68 O 0.50471876870700 0.86301870752083 0.52398509814063 15.999 > 65 69 O 0.00471876870700 0.63698129247917 0.02398509814063 15.999 > 69 70 O 0.50471876870700 0.63698129247917 0.02398509814063 15.999 > 69 71 O 0.00471876870700 0.63698129247917 0.52398509814063 15.999 > 69 72 O 0.50471876870700 0.63698129247917 0.52398509814063 15.999 > 69 73 O 0.17641476677741 0.25000000000000 0.07760621657548 15.999 > 73 74 O 0.67641476677741 0.25000000000000 0.07760621657548 15.999 > 73 75 O 0.17641476677741 0.25000000000000 0.57760621657548 15.999 > 73 76 O 0.67641476677741 0.25000000000000 0.57760621657548 15.999 > 73 77 O 0.12387713604441 0.49264655838332 0.12629061515041 15.999 > 77 78 O 0.62387713604441 0.49264655838332 0.12629061515041 15.999 > 77 79 O 0.12387713604441 0.49264655838332 0.62629061515041 15.999 > 77 80 O 0.62387713604441 0.49264655838332 0.62629061515041 15.999 > 77 81 O 0.12387713604441 0.00735344161669 0.12629061515041 15.999 > 81 82 O 0.62387713604441 0.00735344161669 0.12629061515041 15.999 > 81 83 O 0.12387713604441 0.00735344161669 0.62629061515041 15.999 > 81 84 O 0.62387713604441 0.00735344161669 0.62629061515041 15.999 > 81 85 O 0.37387713604441 0.49264655838332 0.12370938484959 15.999 > 85 86 O 0.87387713604441 0.49264655838332 0.12370938484959 15.999 > 85 87 O 0.37387713604441 0.49264655838332 0.62370938484959 15.999 > 85 88 O 0.87387713604441 0.49264655838332 0.62370938484959 15.999 > 85 89 O 0.37387713604441 0.00735344161669 0.12370938484959 15.999 > 89 90 O 0.87387713604441 0.00735344161669 0.12370938484959 15.999 > 89 91 O 0.37387713604441 0.00735344161669 0.62370938484959 15.999 > 89 92 O 0.87387713604441 0.00735344161669 0.62370938484959 15.999 > 89 93 O 0.42641476677741 0.25000000000000 0.17239378342452 15.999 > 93 94 O 0.92641476677741 0.25000000000000 0.17239378342452 15.999 > 93 95 O 0.42641476677741 0.25000000000000 0.67239378342452 15.999 > 93 96 O 0.92641476677741 0.25000000000000 0.67239378342452 15.999 > 93 97 O 0.25471876870700 0.86301870752083 0.22601490185937 15.999 > 97 98 O 0.75471876870700 0.86301870752083 0.22601490185937 15.999 > 97 99 O 0.25471876870700 0.86301870752083 0.72601490185937 15.999 > 97 100 O 0.75471876870700 0.86301870752083 0.72601490185937 15.999 > 97 101 O 0.25471876870700 0.63698129247917 0.22601490185937 15.999 > 101 102 O 0.75471876870700 0.63698129247917 0.22601490185937 15.999 > 101 103 O 0.25471876870700 0.63698129247917 0.72601490185937 15.999 > 101 104 O 0.75471876870700 0.63698129247917 0.72601490185937 15.999 > 101 105 O 0.24528123129300 0.36301870752083 0.27398509814063 15.999 > 105 106 O 0.74528123129300 0.36301870752083 0.27398509814063 15.999 > 105 107 O 0.24528123129300 0.36301870752083 0.77398509814063 15.999 > 105 108 O 0.74528123129300 0.36301870752083 0.77398509814063 15.999 > 105 109 O 0.24528123129300 0.13698129247917 0.27398509814063 15.999 > 109 110 O 0.74528123129300 0.13698129247917 0.27398509814063 15.999 > 109 111 O 0.24528123129300 0.13698129247917 0.77398509814063 15.999 > 109 112 O 0.74528123129300 0.13698129247917 0.77398509814063 15.999 > 109 113 O 0.07358523322259 0.75000000000000 0.32760621657548 15.999 > 113 114 O 0.57358523322259 0.75000000000000 0.32760621657548 15.999 > 113 115 O 0.07358523322259 0.75000000000000 0.82760621657548 15.999 > 113 116 O 0.57358523322259 0.75000000000000 0.82760621657548 15.999 > 113 117 O 0.12612286395559 0.99264655838331 0.37629061515041 15.999 > 117 118 O 0.62612286395559 0.99264655838331 0.37629061515041 15.999 > 117 119 O 0.12612286395559 0.99264655838331 0.87629061515041 15.999 > 117 120 O 0.62612286395559 0.99264655838331 0.87629061515041 15.999 > 117 121 O 0.12612286395559 0.50735344161669 0.37629061515041 15.999 > 121 122 O 0.62612286395559 0.50735344161669 0.37629061515041 15.999 > 121 123 O 0.12612286395559 0.50735344161669 0.87629061515041 15.999 > 121 124 O 0.62612286395559 0.50735344161669 0.87629061515041 15.999 > 121 125 O 0.37612286395559 0.99264655838331 0.37370938484959 15.999 > 125 126 O 0.87612286395559 0.99264655838331 0.37370938484959 15.999 > 125 127 O 0.37612286395559 0.99264655838331 0.87370938484959 15.999 > 125 128 O 0.87612286395559 0.99264655838331 0.87370938484959 15.999 > 125 129 O 0.37612286395559 0.50735344161669 0.37370938484959 15.999 > 129 130 O 0.87612286395559 0.50735344161669 0.37370938484959 15.999 > 129 131 O 0.37612286395559 0.50735344161669 0.87370938484959 15.999 > 129 132 O 0.87612286395559 0.50735344161669 0.87370938484959 15.999 > 129 133 O 0.32358523322259 0.75000000000000 0.42239378342452 15.999 > 133 134 O 0.82358523322259 0.75000000000000 0.42239378342452 15.999 > 133 135 O 0.32358523322259 0.75000000000000 0.92239378342452 15.999 > 133 136 O 0.82358523322259 0.75000000000000 0.92239378342452 15.999 > 133 137 O 0.49528123129300 0.36301870752083 0.47601490185937 15.999 > 137 138 O 0.99528123129300 0.36301870752083 0.47601490185937 15.999 > 137 139 O 0.49528123129300 0.36301870752083 0.97601490185937 15.999 > 137 140 O 0.99528123129300 0.36301870752083 0.97601490185937 15.999 > 137 141 O 0.49528123129300 0.13698129247917 0.47601490185937 15.999 > 141 142 O 0.99528123129300 0.13698129247917 0.47601490185937 15.999 > 141 143 O 0.49528123129300 0.13698129247917 0.97601490185937 15.999 > 141 144 O 0.99528123129300 0.13698129247917 0.97601490185937 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3811320 0.0000000 0.0000000 0.0000000 4.4048475 0.0000000 0.0000000 0.0000000 4.3529829 -------------------------- Born effective charges -------------------------- 1 Ba 2.6058415 -0.1522920 -0.0622178 -0.1157215 2.4846746 0.0300901 -0.0539054 0.1281508 2.7667823 2 Ba 2.6058415 0.1522920 -0.0622178 0.1157215 2.4846746 -0.0300901 -0.0539054 -0.1281508 2.7667823 3 Ba 2.6058415 -0.1522920 0.0622178 -0.1157215 2.4846746 -0.0300901 0.0539054 -0.1281508 2.7667823 4 Ba 2.6058415 0.1522920 0.0622178 0.1157215 2.4846746 0.0300901 0.0539054 0.1281508 2.7667823 5 Ba 2.6058415 0.1522920 0.0622178 0.1157215 2.4846746 0.0300901 0.0539054 0.1281508 2.7667823 6 Ba 2.6058415 -0.1522920 0.0622178 -0.1157215 2.4846746 -0.0300901 0.0539054 -0.1281508 2.7667823 7 Ba 2.6058415 0.1522920 -0.0622178 0.1157215 2.4846746 -0.0300901 -0.0539054 -0.1281508 2.7667823 8 Ba 2.6058415 -0.1522920 -0.0622178 -0.1157215 2.4846746 0.0300901 -0.0539054 0.1281508 2.7667823 9 Sc 4.3864972 -0.0355047 -0.0230013 -0.0635900 3.6764254 -0.2226747 0.0175187 0.0805025 4.5371287 10 Sc 4.3864972 0.0355047 -0.0230013 0.0635900 3.6764254 0.2226747 0.0175187 -0.0805025 4.5371287 11 Sc 3.0708186 0.0000000 -0.3456159 0.0000000 4.2063333 0.0000000 -0.0493163 0.0000000 2.4826562 12 Sc 3.0708186 0.0000000 0.3456159 0.0000000 4.2063333 0.0000000 0.0493163 0.0000000 2.4826562 13 Sc 4.3864972 0.0355047 0.0230013 0.0635900 3.6764254 -0.2226747 -0.0175187 0.0805025 4.5371287 14 Sc 4.3864972 -0.0355047 0.0230013 -0.0635900 3.6764254 0.2226747 -0.0175187 -0.0805025 4.5371287 15 Sc 3.0708186 0.0000000 0.3456159 0.0000000 4.2063333 0.0000000 0.0493163 0.0000000 2.4826562 16 Sc 3.0708186 0.0000000 -0.3456159 0.0000000 4.2063333 0.0000000 -0.0493163 0.0000000 2.4826562 17 O -1.8647185 -0.1266147 -0.0274643 -0.1679747 -3.4838976 -0.5817421 -0.0577659 -0.4436595 -2.0796723 18 O -1.8647185 0.1266147 -0.0274643 0.1679747 -3.4838976 0.5817421 -0.0577659 0.4436595 -2.0796723 19 O -2.8720753 0.0000000 -0.8257516 0.0000000 -1.9602361 0.0000000 -0.6253774 0.0000000 -2.0520734 20 O -3.0337432 -0.0100911 -0.6435308 -0.0065871 -1.9620383 0.0147283 -0.6493404 -0.0217534 -3.1709658 21 O -3.0337432 0.0100911 -0.6435308 0.0065871 -1.9620383 -0.0147283 -0.6493404 0.0217534 -3.1709658 22 O -3.0337432 -0.0100911 0.6435308 -0.0065871 -1.9620383 -0.0147283 0.6493404 0.0217534 -3.1709658 23 O -3.0337432 0.0100911 0.6435308 0.0065871 -1.9620383 0.0147283 0.6493404 -0.0217534 -3.1709658 24 O -2.8720753 0.0000000 0.8257516 0.0000000 -1.9602361 0.0000000 0.6253774 0.0000000 -2.0520734 25 O -1.8647185 -0.1266147 0.0274643 -0.1679747 -3.4838976 0.5817421 0.0577659 0.4436595 -2.0796723 26 O -1.8647185 0.1266147 0.0274643 0.1679747 -3.4838976 -0.5817421 0.0577659 -0.4436595 -2.0796723 27 O -1.8647185 0.1266147 0.0274643 0.1679747 -3.4838976 -0.5817421 0.0577659 -0.4436595 -2.0796723 28 O -1.8647185 -0.1266147 0.0274643 -0.1679747 -3.4838976 0.5817421 0.0577659 0.4436595 -2.0796723 29 O -2.8720753 0.0000000 0.8257516 0.0000000 -1.9602361 0.0000000 0.6253774 0.0000000 -2.0520734 30 O -3.0337432 0.0100911 0.6435308 0.0065871 -1.9620383 0.0147283 0.6493404 -0.0217534 -3.1709658 31 O -3.0337432 -0.0100911 0.6435308 -0.0065871 -1.9620383 -0.0147283 0.6493404 0.0217534 -3.1709658 32 O -3.0337432 0.0100911 -0.6435308 0.0065871 -1.9620383 -0.0147283 -0.6493404 0.0217534 -3.1709658 33 O -3.0337432 -0.0100911 -0.6435308 -0.0065871 -1.9620383 0.0147283 -0.6493404 -0.0217534 -3.1709658 34 O -2.8720753 0.0000000 -0.8257516 0.0000000 -1.9602361 0.0000000 -0.6253774 0.0000000 -2.0520734 35 O -1.8647185 0.1266147 -0.0274643 0.1679747 -3.4838976 0.5817421 -0.0577659 0.4436595 -2.0796723 36 O -1.8647185 -0.1266147 -0.0274643 -0.1679747 -3.4838976 -0.5817421 -0.0577659 -0.4436595 -2.0796723 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 2026-01-09 02:18:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:18:23]------------------------- Compiled with OpenMP support (max 128 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.904435480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.044774050000000 Atomic positions (fractional): 1 Ba 0.49825261607375 0.89109174281492 0.01366085797001 137.327 2 Ba 0.49825261607375 0.60890825718508 0.01366085797001 137.327 3 Ba 0.99825261607375 0.89109174281492 0.48633914202999 137.327 4 Ba 0.99825261607375 0.60890825718508 0.48633914202999 137.327 5 Ba 0.00174738392625 0.39109174281492 0.51366085797001 137.327 6 Ba 0.00174738392625 0.10890825718508 0.51366085797001 137.327 7 Ba 0.50174738392625 0.39109174281492 0.98633914202999 137.327 8 Ba 0.50174738392625 0.10890825718508 0.98633914202999 137.327 9 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 10 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 11 Sc 0.03101868427450 0.25000000000000 0.06782215986477 44.956 12 Sc 0.53101868427450 0.25000000000000 0.43217784013523 44.956 13 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 14 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 15 Sc 0.46898131572550 0.75000000000000 0.56782215986477 44.956 16 Sc 0.96898131572550 0.75000000000000 0.93217784013523 44.956 17 O 0.00943753741400 0.86301870752083 0.04797019628126 15.999 18 O 0.00943753741400 0.63698129247917 0.04797019628126 15.999 19 O 0.35282953355482 0.25000000000000 0.15521243315097 15.999 20 O 0.24775427208883 0.49264655838332 0.25258123030083 15.999 21 O 0.24775427208883 0.00735344161669 0.25258123030083 15.999 22 O 0.74775427208882 0.49264655838332 0.24741876969917 15.999 23 O 0.74775427208882 0.00735344161669 0.24741876969917 15.999 24 O 0.85282953355482 0.25000000000000 0.34478756684903 15.999 25 O 0.50943753741400 0.86301870752083 0.45202980371874 15.999 26 O 0.50943753741400 0.63698129247917 0.45202980371874 15.999 27 O 0.49056246258600 0.36301870752083 0.54797019628126 15.999 28 O 0.49056246258600 0.13698129247917 0.54797019628126 15.999 29 O 0.14717046644518 0.75000000000000 0.65521243315097 15.999 30 O 0.25224572791117 0.99264655838331 0.75258123030083 15.999 31 O 0.25224572791117 0.50735344161669 0.75258123030083 15.999 32 O 0.75224572791118 0.99264655838331 0.74741876969917 15.999 33 O 0.75224572791118 0.50735344161669 0.74741876969917 15.999 34 O 0.64717046644518 0.75000000000000 0.84478756684903 15.999 35 O 0.99056246258600 0.36301870752083 0.95202980371874 15.999 36 O 0.99056246258600 0.13698129247917 0.95202980371874 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.808870960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.310737990000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.089548100000000 Atomic positions (fractional): 1 Ba 0.24912630803688 0.89109174281492 0.00683042898500 137.327 > 1 2 Ba 0.74912630803688 0.89109174281492 0.00683042898500 137.327 > 1 3 Ba 0.24912630803688 0.89109174281492 0.50683042898500 137.327 > 1 4 Ba 0.74912630803688 0.89109174281492 0.50683042898500 137.327 > 1 5 Ba 0.24912630803688 0.60890825718508 0.00683042898500 137.327 > 5 6 Ba 0.74912630803688 0.60890825718508 0.00683042898500 137.327 > 5 7 Ba 0.24912630803688 0.60890825718508 0.50683042898500 137.327 > 5 8 Ba 0.74912630803688 0.60890825718508 0.50683042898500 137.327 > 5 9 Ba 0.49912630803688 0.89109174281492 0.24316957101500 137.327 > 9 10 Ba 0.99912630803688 0.89109174281492 0.24316957101500 137.327 > 9 11 Ba 0.49912630803688 0.89109174281492 0.74316957101500 137.327 > 9 12 Ba 0.99912630803688 0.89109174281492 0.74316957101500 137.327 > 9 13 Ba 0.49912630803688 0.60890825718508 0.24316957101500 137.327 > 13 14 Ba 0.99912630803688 0.60890825718508 0.24316957101500 137.327 > 13 15 Ba 0.49912630803688 0.60890825718508 0.74316957101500 137.327 > 13 16 Ba 0.99912630803688 0.60890825718508 0.74316957101500 137.327 > 13 17 Ba 0.00087369196312 0.39109174281492 0.25683042898500 137.327 > 17 18 Ba 0.50087369196312 0.39109174281492 0.25683042898500 137.327 > 17 19 Ba 0.00087369196312 0.39109174281492 0.75683042898500 137.327 > 17 20 Ba 0.50087369196312 0.39109174281492 0.75683042898500 137.327 > 17 21 Ba 0.00087369196312 0.10890825718508 0.25683042898500 137.327 > 21 22 Ba 0.50087369196312 0.10890825718508 0.25683042898500 137.327 > 21 23 Ba 0.00087369196312 0.10890825718508 0.75683042898500 137.327 > 21 24 Ba 0.50087369196312 0.10890825718508 0.75683042898500 137.327 > 21 25 Ba 0.25087369196312 0.39109174281492 0.49316957101500 137.327 > 25 26 Ba 0.75087369196312 0.39109174281492 0.49316957101500 137.327 > 25 27 Ba 0.25087369196312 0.39109174281492 0.99316957101500 137.327 > 25 28 Ba 0.75087369196312 0.39109174281492 0.99316957101500 137.327 > 25 29 Ba 0.25087369196312 0.10890825718508 0.49316957101500 137.327 > 29 30 Ba 0.75087369196312 0.10890825718508 0.49316957101500 137.327 > 29 31 Ba 0.25087369196312 0.10890825718508 0.99316957101500 137.327 > 29 32 Ba 0.75087369196312 0.10890825718508 0.99316957101500 137.327 > 29 33 Sc 0.00000000000000 0.00000000000000 0.00000000000000 44.956 > 33 34 Sc 0.50000000000000 0.00000000000000 0.00000000000000 44.956 > 33 35 Sc 0.00000000000000 0.00000000000000 0.50000000000000 44.956 > 33 36 Sc 0.50000000000000 0.00000000000000 0.50000000000000 44.956 > 33 37 Sc 0.00000000000000 0.50000000000000 0.00000000000000 44.956 > 37 38 Sc 0.50000000000000 0.50000000000000 0.00000000000000 44.956 > 37 39 Sc 0.00000000000000 0.50000000000000 0.50000000000000 44.956 > 37 40 Sc 0.50000000000000 0.50000000000000 0.50000000000000 44.956 > 37 41 Sc 0.01550934213725 0.25000000000000 0.03391107993238 44.956 > 41 42 Sc 0.51550934213725 0.25000000000000 0.03391107993238 44.956 > 41 43 Sc 0.01550934213725 0.25000000000000 0.53391107993238 44.956 > 41 44 Sc 0.51550934213725 0.25000000000000 0.53391107993238 44.956 > 41 45 Sc 0.26550934213725 0.25000000000000 0.21608892006762 44.956 > 45 46 Sc 0.76550934213725 0.25000000000000 0.21608892006762 44.956 > 45 47 Sc 0.26550934213725 0.25000000000000 0.71608892006762 44.956 > 45 48 Sc 0.76550934213725 0.25000000000000 0.71608892006762 44.956 > 45 49 Sc 0.25000000000000 0.50000000000000 0.25000000000000 44.956 > 49 50 Sc 0.75000000000000 0.50000000000000 0.25000000000000 44.956 > 49 51 Sc 0.25000000000000 0.50000000000000 0.75000000000000 44.956 > 49 52 Sc 0.75000000000000 0.50000000000000 0.75000000000000 44.956 > 49 53 Sc 0.25000000000000 0.00000000000000 0.25000000000000 44.956 > 53 54 Sc 0.75000000000000 0.00000000000000 0.25000000000000 44.956 > 53 55 Sc 0.25000000000000 0.00000000000000 0.75000000000000 44.956 > 53 56 Sc 0.75000000000000 0.00000000000000 0.75000000000000 44.956 > 53 57 Sc 0.23449065786275 0.75000000000000 0.28391107993238 44.956 > 57 58 Sc 0.73449065786275 0.75000000000000 0.28391107993238 44.956 > 57 59 Sc 0.23449065786275 0.75000000000000 0.78391107993238 44.956 > 57 60 Sc 0.73449065786275 0.75000000000000 0.78391107993238 44.956 > 57 61 Sc 0.48449065786275 0.75000000000000 0.46608892006762 44.956 > 61 62 Sc 0.98449065786275 0.75000000000000 0.46608892006762 44.956 > 61 63 Sc 0.48449065786275 0.75000000000000 0.96608892006762 44.956 > 61 64 Sc 0.98449065786275 0.75000000000000 0.96608892006762 44.956 > 61 65 O 0.00471876870700 0.86301870752083 0.02398509814063 15.999 > 65 66 O 0.50471876870700 0.86301870752083 0.02398509814063 15.999 > 65 67 O 0.00471876870700 0.86301870752083 0.52398509814063 15.999 > 65 68 O 0.50471876870700 0.86301870752083 0.52398509814063 15.999 > 65 69 O 0.00471876870700 0.63698129247917 0.02398509814063 15.999 > 69 70 O 0.50471876870700 0.63698129247917 0.02398509814063 15.999 > 69 71 O 0.00471876870700 0.63698129247917 0.52398509814063 15.999 > 69 72 O 0.50471876870700 0.63698129247917 0.52398509814063 15.999 > 69 73 O 0.17641476677741 0.25000000000000 0.07760621657548 15.999 > 73 74 O 0.67641476677741 0.25000000000000 0.07760621657548 15.999 > 73 75 O 0.17641476677741 0.25000000000000 0.57760621657548 15.999 > 73 76 O 0.67641476677741 0.25000000000000 0.57760621657548 15.999 > 73 77 O 0.12387713604441 0.49264655838332 0.12629061515041 15.999 > 77 78 O 0.62387713604441 0.49264655838332 0.12629061515041 15.999 > 77 79 O 0.12387713604441 0.49264655838332 0.62629061515041 15.999 > 77 80 O 0.62387713604441 0.49264655838332 0.62629061515041 15.999 > 77 81 O 0.12387713604441 0.00735344161669 0.12629061515041 15.999 > 81 82 O 0.62387713604441 0.00735344161669 0.12629061515041 15.999 > 81 83 O 0.12387713604441 0.00735344161669 0.62629061515041 15.999 > 81 84 O 0.62387713604441 0.00735344161669 0.62629061515041 15.999 > 81 85 O 0.37387713604441 0.49264655838332 0.12370938484959 15.999 > 85 86 O 0.87387713604441 0.49264655838332 0.12370938484959 15.999 > 85 87 O 0.37387713604441 0.49264655838332 0.62370938484959 15.999 > 85 88 O 0.87387713604441 0.49264655838332 0.62370938484959 15.999 > 85 89 O 0.37387713604441 0.00735344161669 0.12370938484959 15.999 > 89 90 O 0.87387713604441 0.00735344161669 0.12370938484959 15.999 > 89 91 O 0.37387713604441 0.00735344161669 0.62370938484959 15.999 > 89 92 O 0.87387713604441 0.00735344161669 0.62370938484959 15.999 > 89 93 O 0.42641476677741 0.25000000000000 0.17239378342452 15.999 > 93 94 O 0.92641476677741 0.25000000000000 0.17239378342452 15.999 > 93 95 O 0.42641476677741 0.25000000000000 0.67239378342452 15.999 > 93 96 O 0.92641476677741 0.25000000000000 0.67239378342452 15.999 > 93 97 O 0.25471876870700 0.86301870752083 0.22601490185937 15.999 > 97 98 O 0.75471876870700 0.86301870752083 0.22601490185937 15.999 > 97 99 O 0.25471876870700 0.86301870752083 0.72601490185937 15.999 > 97 100 O 0.75471876870700 0.86301870752083 0.72601490185937 15.999 > 97 101 O 0.25471876870700 0.63698129247917 0.22601490185937 15.999 > 101 102 O 0.75471876870700 0.63698129247917 0.22601490185937 15.999 > 101 103 O 0.25471876870700 0.63698129247917 0.72601490185937 15.999 > 101 104 O 0.75471876870700 0.63698129247917 0.72601490185937 15.999 > 101 105 O 0.24528123129300 0.36301870752083 0.27398509814063 15.999 > 105 106 O 0.74528123129300 0.36301870752083 0.27398509814063 15.999 > 105 107 O 0.24528123129300 0.36301870752083 0.77398509814063 15.999 > 105 108 O 0.74528123129300 0.36301870752083 0.77398509814063 15.999 > 105 109 O 0.24528123129300 0.13698129247917 0.27398509814063 15.999 > 109 110 O 0.74528123129300 0.13698129247917 0.27398509814063 15.999 > 109 111 O 0.24528123129300 0.13698129247917 0.77398509814063 15.999 > 109 112 O 0.74528123129300 0.13698129247917 0.77398509814063 15.999 > 109 113 O 0.07358523322259 0.75000000000000 0.32760621657548 15.999 > 113 114 O 0.57358523322259 0.75000000000000 0.32760621657548 15.999 > 113 115 O 0.07358523322259 0.75000000000000 0.82760621657548 15.999 > 113 116 O 0.57358523322259 0.75000000000000 0.82760621657548 15.999 > 113 117 O 0.12612286395559 0.99264655838331 0.37629061515041 15.999 > 117 118 O 0.62612286395559 0.99264655838331 0.37629061515041 15.999 > 117 119 O 0.12612286395559 0.99264655838331 0.87629061515041 15.999 > 117 120 O 0.62612286395559 0.99264655838331 0.87629061515041 15.999 > 117 121 O 0.12612286395559 0.50735344161669 0.37629061515041 15.999 > 121 122 O 0.62612286395559 0.50735344161669 0.37629061515041 15.999 > 121 123 O 0.12612286395559 0.50735344161669 0.87629061515041 15.999 > 121 124 O 0.62612286395559 0.50735344161669 0.87629061515041 15.999 > 121 125 O 0.37612286395559 0.99264655838331 0.37370938484959 15.999 > 125 126 O 0.87612286395559 0.99264655838331 0.37370938484959 15.999 > 125 127 O 0.37612286395559 0.99264655838331 0.87370938484959 15.999 > 125 128 O 0.87612286395559 0.99264655838331 0.87370938484959 15.999 > 125 129 O 0.37612286395559 0.50735344161669 0.37370938484959 15.999 > 129 130 O 0.87612286395559 0.50735344161669 0.37370938484959 15.999 > 129 131 O 0.37612286395559 0.50735344161669 0.87370938484959 15.999 > 129 132 O 0.87612286395559 0.50735344161669 0.87370938484959 15.999 > 129 133 O 0.32358523322259 0.75000000000000 0.42239378342452 15.999 > 133 134 O 0.82358523322259 0.75000000000000 0.42239378342452 15.999 > 133 135 O 0.32358523322259 0.75000000000000 0.92239378342452 15.999 > 133 136 O 0.82358523322259 0.75000000000000 0.92239378342452 15.999 > 133 137 O 0.49528123129300 0.36301870752083 0.47601490185937 15.999 > 137 138 O 0.99528123129300 0.36301870752083 0.47601490185937 15.999 > 137 139 O 0.49528123129300 0.36301870752083 0.97601490185937 15.999 > 137 140 O 0.99528123129300 0.36301870752083 0.97601490185937 15.999 > 137 141 O 0.49528123129300 0.13698129247917 0.47601490185937 15.999 > 141 142 O 0.99528123129300 0.13698129247917 0.47601490185937 15.999 > 141 143 O 0.49528123129300 0.13698129247917 0.97601490185937 15.999 > 141 144 O 0.99528123129300 0.13698129247917 0.97601490185937 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3811320 0.0000000 0.0000000 0.0000000 4.4048475 0.0000000 0.0000000 0.0000000 4.3529829 -------------------------- Born effective charges -------------------------- 1 Ba 2.6058415 -0.1522920 -0.0622178 -0.1157215 2.4846746 0.0300901 -0.0539054 0.1281508 2.7667823 2 Ba 2.6058415 0.1522920 -0.0622178 0.1157215 2.4846746 -0.0300901 -0.0539054 -0.1281508 2.7667823 3 Ba 2.6058415 -0.1522920 0.0622178 -0.1157215 2.4846746 -0.0300901 0.0539054 -0.1281508 2.7667823 4 Ba 2.6058415 0.1522920 0.0622178 0.1157215 2.4846746 0.0300901 0.0539054 0.1281508 2.7667823 5 Ba 2.6058415 0.1522920 0.0622178 0.1157215 2.4846746 0.0300901 0.0539054 0.1281508 2.7667823 6 Ba 2.6058415 -0.1522920 0.0622178 -0.1157215 2.4846746 -0.0300901 0.0539054 -0.1281508 2.7667823 7 Ba 2.6058415 0.1522920 -0.0622178 0.1157215 2.4846746 -0.0300901 -0.0539054 -0.1281508 2.7667823 8 Ba 2.6058415 -0.1522920 -0.0622178 -0.1157215 2.4846746 0.0300901 -0.0539054 0.1281508 2.7667823 9 Sc 4.3864972 -0.0355047 -0.0230013 -0.0635900 3.6764254 -0.2226747 0.0175187 0.0805025 4.5371287 10 Sc 4.3864972 0.0355047 -0.0230013 0.0635900 3.6764254 0.2226747 0.0175187 -0.0805025 4.5371287 11 Sc 3.0708186 0.0000000 -0.3456159 0.0000000 4.2063333 0.0000000 -0.0493163 0.0000000 2.4826562 12 Sc 3.0708186 0.0000000 0.3456159 0.0000000 4.2063333 0.0000000 0.0493163 0.0000000 2.4826562 13 Sc 4.3864972 0.0355047 0.0230013 0.0635900 3.6764254 -0.2226747 -0.0175187 0.0805025 4.5371287 14 Sc 4.3864972 -0.0355047 0.0230013 -0.0635900 3.6764254 0.2226747 -0.0175187 -0.0805025 4.5371287 15 Sc 3.0708186 0.0000000 0.3456159 0.0000000 4.2063333 0.0000000 0.0493163 0.0000000 2.4826562 16 Sc 3.0708186 0.0000000 -0.3456159 0.0000000 4.2063333 0.0000000 -0.0493163 0.0000000 2.4826562 17 O -1.8647185 -0.1266147 -0.0274643 -0.1679747 -3.4838976 -0.5817421 -0.0577659 -0.4436595 -2.0796723 18 O -1.8647185 0.1266147 -0.0274643 0.1679747 -3.4838976 0.5817421 -0.0577659 0.4436595 -2.0796723 19 O -2.8720753 0.0000000 -0.8257516 0.0000000 -1.9602361 0.0000000 -0.6253774 0.0000000 -2.0520734 20 O -3.0337432 -0.0100911 -0.6435308 -0.0065871 -1.9620383 0.0147283 -0.6493404 -0.0217534 -3.1709658 21 O -3.0337432 0.0100911 -0.6435308 0.0065871 -1.9620383 -0.0147283 -0.6493404 0.0217534 -3.1709658 22 O -3.0337432 -0.0100911 0.6435308 -0.0065871 -1.9620383 -0.0147283 0.6493404 0.0217534 -3.1709658 23 O -3.0337432 0.0100911 0.6435308 0.0065871 -1.9620383 0.0147283 0.6493404 -0.0217534 -3.1709658 24 O -2.8720753 0.0000000 0.8257516 0.0000000 -1.9602361 0.0000000 0.6253774 0.0000000 -2.0520734 25 O -1.8647185 -0.1266147 0.0274643 -0.1679747 -3.4838976 0.5817421 0.0577659 0.4436595 -2.0796723 26 O -1.8647185 0.1266147 0.0274643 0.1679747 -3.4838976 -0.5817421 0.0577659 -0.4436595 -2.0796723 27 O -1.8647185 0.1266147 0.0274643 0.1679747 -3.4838976 -0.5817421 0.0577659 -0.4436595 -2.0796723 28 O -1.8647185 -0.1266147 0.0274643 -0.1679747 -3.4838976 0.5817421 0.0577659 0.4436595 -2.0796723 29 O -2.8720753 0.0000000 0.8257516 0.0000000 -1.9602361 0.0000000 0.6253774 0.0000000 -2.0520734 30 O -3.0337432 0.0100911 0.6435308 0.0065871 -1.9620383 0.0147283 0.6493404 -0.0217534 -3.1709658 31 O -3.0337432 -0.0100911 0.6435308 -0.0065871 -1.9620383 -0.0147283 0.6493404 0.0217534 -3.1709658 32 O -3.0337432 0.0100911 -0.6435308 0.0065871 -1.9620383 -0.0147283 -0.6493404 0.0217534 -3.1709658 33 O -3.0337432 -0.0100911 -0.6435308 -0.0065871 -1.9620383 0.0147283 -0.6493404 -0.0217534 -3.1709658 34 O -2.8720753 0.0000000 -0.8257516 0.0000000 -1.9602361 0.0000000 -0.6253774 0.0000000 -2.0520734 35 O -1.8647185 0.1266147 -0.0274643 0.1679747 -3.4838976 0.5817421 -0.0577659 0.4436595 -2.0796723 36 O -1.8647185 -0.1266147 -0.0274643 -0.1679747 -3.4838976 -0.5817421 -0.0577659 -0.4436595 -2.0796723 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) 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 ... [ 8 3 8 ] 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: 0.50, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 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 1.421 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.723 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 6.105 ( 0.000 0.000 0.000) 0.000 6.133 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.584 ( 0.000 0.000 0.000) 0.000 6.591 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.821 ( 0.000 0.000 0.000) 0.000 7.219 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.562 ( 0.000 0.000 0.000) 0.000 7.596 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.941 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 8.044 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.402 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.600 ( 0.000 0.000 0.000) 0.000 8.660 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.929 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.445 ( 0.000 0.000 0.000) 0.000 9.662 ( 0.000 0.000 0.000) 0.000 9.719 ( 0.000 0.000 0.000) 0.000 9.798 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.126 ( 0.000 0.000 0.000) 0.000 10.505 ( 0.000 0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 11.011 ( 0.000 0.000 0.000) 0.000 11.027 ( 0.000 0.000 0.000) 0.000 11.150 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.596 ( 0.000 0.000 0.000) 0.000 11.626 ( 0.000 0.000 0.000) 0.000 12.020 ( 0.000 0.000 0.000) 0.000 12.036 ( 0.000 0.000 0.000) 0.000 12.329 ( 0.000 0.000 0.000) 0.000 12.330 ( 0.000 0.000 0.000) 0.000 12.495 ( 0.000 0.000 0.000) 0.000 12.632 ( 0.000 0.000 0.000) 0.000 12.689 ( 0.000 0.000 0.000) 0.000 12.958 ( 0.000 0.000 0.000) 0.000 13.307 ( 0.000 0.000 0.000) 0.000 13.661 ( 0.000 0.000 0.000) 0.000 13.699 ( 0.000 0.000 0.000) 0.000 14.931 ( 0.000 0.000 0.000) 0.000 15.224 ( 0.000 0.000 0.000) 0.000 15.694 ( 0.000 0.000 0.000) 0.000 15.779 ( 0.000 0.000 0.000) 0.000 17.066 ( 0.000 0.000 0.000) 0.000 17.660 ( 0.000 0.000 0.000) 0.000 17.660 ( 0.000 0.000 0.000) 0.000 18.173 ( 0.000 0.000 0.000) 0.000 18.349 ( 0.000 0.000 0.000) 0.000 19.078 ( 0.000 0.000 0.000) 0.000 19.302 ( 0.000 0.000 0.000) 0.000 20.086 ( 0.000 0.000 0.000) 0.000 21.278 ( 0.000 0.000 0.000) 0.000 21.299 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 29.717 0.000 0.000) 29.717 0.686 ( 30.941 0.000 0.000) 30.941 1.223 ( 54.851 0.000 0.000) 54.851 1.631 ( 11.710 0.000 0.000) 11.710 1.681 ( 21.075 0.000 0.000) 21.075 1.840 ( -23.139 0.000 0.000) 23.139 2.441 ( 2.850 0.000 0.000) 2.850 2.507 ( -7.438 0.000 0.000) 7.438 2.514 ( 0.388 0.000 0.000) 0.388 2.664 ( -0.984 0.000 0.000) 0.984 2.679 ( 4.522 0.000 0.000) 4.522 2.762 ( -8.146 0.000 0.000) 8.146 2.771 ( -8.391 0.000 0.000) 8.391 2.829 ( -1.706 0.000 0.000) 1.706 2.898 ( 4.578 0.000 0.000) 4.578 2.931 ( 4.481 0.000 0.000) 4.481 3.104 ( -2.871 0.000 0.000) 2.871 3.109 ( -0.671 0.000 0.000) 0.671 3.254 ( 1.085 0.000 0.000) 1.085 3.515 ( -0.564 0.000 0.000) 0.564 3.570 ( -3.068 0.000 0.000) 3.068 3.609 ( -0.757 0.000 0.000) 0.757 3.732 ( -2.864 0.000 0.000) 2.864 3.907 ( -2.425 0.000 0.000) 2.425 4.320 ( -2.449 0.000 0.000) 2.449 4.503 ( 1.970 0.000 0.000) 1.970 4.593 ( -8.573 0.000 0.000) 8.573 4.742 ( 1.131 0.000 0.000) 1.131 4.796 ( -5.922 0.000 0.000) 5.922 4.975 ( -2.616 0.000 0.000) 2.616 5.007 ( 17.488 0.000 0.000) 17.488 5.117 ( -3.617 0.000 0.000) 3.617 5.136 ( 1.136 0.000 0.000) 1.136 5.414 ( -3.859 0.000 0.000) 3.859 5.492 ( 12.709 0.000 0.000) 12.709 5.507 ( 9.278 0.000 0.000) 9.278 5.607 ( 2.579 0.000 0.000) 2.579 5.619 ( 10.446 0.000 0.000) 10.446 5.643 ( 6.829 0.000 0.000) 6.829 5.877 ( 1.654 0.000 0.000) 1.654 5.915 ( 4.417 0.000 0.000) 4.417 6.132 ( 3.535 0.000 0.000) 3.535 6.247 ( -1.743 0.000 0.000) 1.743 6.366 ( 8.598 0.000 0.000) 8.598 6.369 ( 10.141 0.000 0.000) 10.141 6.378 ( 5.469 0.000 0.000) 5.469 6.486 ( -7.334 0.000 0.000) 7.334 6.650 ( 3.472 0.000 0.000) 3.472 6.688 ( 8.983 0.000 0.000) 8.983 6.988 ( 13.032 0.000 0.000) 13.032 7.025 ( -14.921 0.000 0.000) 14.921 7.301 ( -7.251 0.000 0.000) 7.251 7.459 ( 4.420 0.000 0.000) 4.420 7.493 ( 7.828 0.000 0.000) 7.828 7.577 ( -4.461 0.000 0.000) 4.461 7.693 ( 8.116 0.000 0.000) 8.116 7.694 ( -14.654 0.000 0.000) 14.654 8.082 ( 7.207 0.000 0.000) 7.207 8.089 ( 9.548 0.000 0.000) 9.548 8.194 ( 6.935 0.000 0.000) 6.935 8.419 ( -11.817 0.000 0.000) 11.817 8.472 ( -1.583 0.000 0.000) 1.583 8.678 ( 3.842 0.000 0.000) 3.842 8.694 ( 3.507 0.000 0.000) 3.507 8.742 ( 2.431 0.000 0.000) 2.431 8.774 ( -12.443 0.000 0.000) 12.443 9.093 ( 40.579 0.000 0.000) 40.579 9.297 ( 4.693 0.000 0.000) 4.693 9.422 ( 4.213 0.000 0.000) 4.213 9.723 ( 5.361 0.000 0.000) 5.361 9.745 ( -4.904 0.000 0.000) 4.904 9.763 ( 4.714 0.000 0.000) 4.714 9.951 ( -1.056 0.000 0.000) 1.056 10.280 ( 11.336 0.000 0.000) 11.336 10.454 ( -4.911 0.000 0.000) 4.911 10.745 ( -8.949 0.000 0.000) 8.949 10.826 ( -16.772 0.000 0.000) 16.772 10.840 ( -16.518 0.000 0.000) 16.518 11.175 ( 3.783 0.000 0.000) 3.783 11.178 ( -0.484 0.000 0.000) 0.484 11.422 ( -5.570 0.000 0.000) 5.570 11.651 ( 1.310 0.000 0.000) 1.310 11.910 ( 17.901 0.000 0.000) 17.901 12.275 ( 12.038 0.000 0.000) 12.038 12.316 ( -1.117 0.000 0.000) 1.117 12.379 ( 14.061 0.000 0.000) 14.061 12.451 ( -3.981 0.000 0.000) 3.981 12.600 ( -2.869 0.000 0.000) 2.869 12.658 ( -2.844 0.000 0.000) 2.844 12.998 ( 2.763 0.000 0.000) 2.763 13.274 ( -28.731 0.000 0.000) 28.731 13.321 ( 0.979 0.000 0.000) 0.979 13.754 ( 4.184 0.000 0.000) 4.184 14.060 ( 16.321 0.000 0.000) 16.321 14.921 ( -1.030 0.000 0.000) 1.030 15.236 ( 0.976 0.000 0.000) 0.976 15.734 ( 3.710 0.000 0.000) 3.710 15.799 ( 1.972 0.000 0.000) 1.972 16.983 ( -7.543 0.000 0.000) 7.543 17.011 ( -28.776 0.000 0.000) 28.776 18.314 ( -1.853 0.000 0.000) 1.853 19.035 ( -4.121 0.000 0.000) 4.121 19.057 ( 47.595 0.000 0.000) 47.595 19.272 ( -2.851 0.000 0.000) 2.851 19.885 ( -17.257 0.000 0.000) 17.257 20.143 ( 7.689 0.000 0.000) 7.689 21.263 ( -1.422 0.000 0.000) 1.422 21.286 ( -1.333 0.000 0.000) 1.333 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 25.743 0.000 0.000) 25.743 1.280 ( 24.154 0.000 0.000) 24.154 1.500 ( -3.863 0.000 0.000) 3.863 1.942 ( 16.472 0.000 0.000) 16.472 2.164 ( 21.719 0.000 0.000) 21.719 2.301 ( 40.409 0.000 0.000) 40.409 2.355 ( -4.000 0.000 0.000) 4.000 2.475 ( -14.616 0.000 0.000) 14.616 2.480 ( 0.022 0.000 0.000) 0.022 2.511 ( -9.421 0.000 0.000) 9.421 2.533 ( 1.678 0.000 0.000) 1.678 2.711 ( 1.908 0.000 0.000) 1.908 2.808 ( -0.454 0.000 0.000) 0.454 2.844 ( 8.772 0.000 0.000) 8.772 2.899 ( -2.253 0.000 0.000) 2.253 3.010 ( -5.974 0.000 0.000) 5.974 3.028 ( 2.553 0.000 0.000) 2.553 3.102 ( 1.722 0.000 0.000) 1.722 3.259 ( -1.341 0.000 0.000) 1.341 3.456 ( -4.820 0.000 0.000) 4.820 3.492 ( -3.920 0.000 0.000) 3.920 3.613 ( 0.005 0.000 0.000) 0.005 3.642 ( -5.745 0.000 0.000) 5.745 3.825 ( -5.476 0.000 0.000) 5.476 4.238 ( -3.636 0.000 0.000) 3.636 4.396 ( -8.682 0.000 0.000) 8.682 4.489 ( -6.175 0.000 0.000) 6.175 4.653 ( -7.188 0.000 0.000) 7.188 4.736 ( -2.137 0.000 0.000) 2.137 4.971 ( -8.965 0.000 0.000) 8.965 5.092 ( 15.682 0.000 0.000) 15.682 5.208 ( 5.196 0.000 0.000) 5.196 5.335 ( 10.418 0.000 0.000) 10.418 5.366 ( -0.314 0.000 0.000) 0.314 5.629 ( 1.032 0.000 0.000) 1.032 5.718 ( 7.057 0.000 0.000) 7.057 5.766 ( 12.720 0.000 0.000) 12.720 5.793 ( 7.262 0.000 0.000) 7.262 5.910 ( 15.891 0.000 0.000) 15.891 5.992 ( 9.098 0.000 0.000) 9.098 6.062 ( 8.652 0.000 0.000) 8.652 6.239 ( 0.798 0.000 0.000) 0.798 6.254 ( 7.456 0.000 0.000) 7.456 6.375 ( -1.385 0.000 0.000) 1.385 6.488 ( -7.389 0.000 0.000) 7.389 6.518 ( 7.219 0.000 0.000) 7.219 6.559 ( 8.588 0.000 0.000) 8.588 6.707 ( 0.419 0.000 0.000) 0.419 6.796 ( 3.904 0.000 0.000) 3.904 6.932 ( 10.635 0.000 0.000) 10.635 7.188 ( -2.990 0.000 0.000) 2.990 7.325 ( 18.146 0.000 0.000) 18.146 7.389 ( -13.294 0.000 0.000) 13.294 7.517 ( -0.204 0.000 0.000) 0.204 7.667 ( 16.261 0.000 0.000) 16.261 7.767 ( 16.424 0.000 0.000) 16.424 7.856 ( -2.655 0.000 0.000) 2.655 8.070 ( -12.083 0.000 0.000) 12.083 8.157 ( -0.622 0.000 0.000) 0.622 8.371 ( 14.529 0.000 0.000) 14.529 8.382 ( -17.113 0.000 0.000) 17.113 8.383 ( -7.157 0.000 0.000) 7.157 8.434 ( 16.353 0.000 0.000) 16.353 8.737 ( -2.959 0.000 0.000) 2.959 8.803 ( 6.207 0.000 0.000) 6.207 8.848 ( 8.569 0.000 0.000) 8.569 9.228 ( -4.981 0.000 0.000) 4.981 9.428 ( 7.223 0.000 0.000) 7.223 9.599 ( -8.670 0.000 0.000) 8.670 9.751 ( 4.248 0.000 0.000) 4.248 9.928 ( -4.087 0.000 0.000) 4.087 9.929 ( 10.023 0.000 0.000) 10.023 10.078 ( 16.634 0.000 0.000) 16.634 10.314 ( -4.901 0.000 0.000) 4.901 10.352 ( -26.018 0.000 0.000) 26.018 10.385 ( -17.437 0.000 0.000) 17.437 10.443 ( -19.192 0.000 0.000) 19.192 10.576 ( 10.544 0.000 0.000) 10.544 11.246 ( 7.865 0.000 0.000) 7.865 11.260 ( -5.911 0.000 0.000) 5.911 11.442 ( 20.848 0.000 0.000) 20.848 11.545 ( -14.765 0.000 0.000) 14.765 12.293 ( 0.466 0.000 0.000) 0.466 12.324 ( 0.597 0.000 0.000) 0.597 12.328 ( -7.706 0.000 0.000) 7.706 12.406 ( 25.140 0.000 0.000) 25.140 12.520 ( -4.427 0.000 0.000) 4.427 12.576 ( -4.648 0.000 0.000) 4.648 12.824 ( -6.260 0.000 0.000) 6.260 13.024 ( -1.360 0.000 0.000) 1.360 13.066 ( 39.987 0.000 0.000) 39.987 13.325 ( -1.152 0.000 0.000) 1.152 13.821 ( 0.982 0.000 0.000) 0.982 14.475 ( 20.695 0.000 0.000) 20.695 14.879 ( -3.222 0.000 0.000) 3.222 15.254 ( 0.433 0.000 0.000) 0.433 15.841 ( 6.071 0.000 0.000) 6.071 15.868 ( 4.635 0.000 0.000) 4.635 16.570 ( -14.865 0.000 0.000) 14.865 16.765 ( -12.443 0.000 0.000) 12.443 18.283 ( -0.257 0.000 0.000) 0.257 18.904 ( -8.121 0.000 0.000) 8.121 19.184 ( -5.274 0.000 0.000) 5.274 19.462 ( -20.063 0.000 0.000) 20.063 19.927 ( 33.945 0.000 0.000) 33.945 20.362 ( 12.350 0.000 0.000) 12.350 21.212 ( -3.682 0.000 0.000) 3.682 21.234 ( -3.853 0.000 0.000) 3.853 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 13.993 0.000 0.000) 13.993 1.659 ( 11.631 0.000 0.000) 11.631 1.725 ( 19.683 0.000 0.000) 19.683 2.148 ( -14.886 0.000 0.000) 14.886 2.246 ( -11.993 0.000 0.000) 11.993 2.291 ( 15.569 0.000 0.000) 15.569 2.327 ( -7.832 0.000 0.000) 7.832 2.367 ( 8.719 0.000 0.000) 8.719 2.626 ( 18.420 0.000 0.000) 18.420 2.640 ( 4.485 0.000 0.000) 4.485 2.722 ( -4.946 0.000 0.000) 4.946 2.747 ( -0.351 0.000 0.000) 0.351 2.852 ( -8.878 0.000 0.000) 8.878 2.922 ( 5.248 0.000 0.000) 5.248 3.013 ( -1.531 0.000 0.000) 1.531 3.016 ( 4.126 0.000 0.000) 4.126 3.086 ( 21.009 0.000 0.000) 21.009 3.192 ( 3.850 0.000 0.000) 3.850 3.198 ( -1.405 0.000 0.000) 1.405 3.330 ( -6.547 0.000 0.000) 6.547 3.449 ( 1.342 0.000 0.000) 1.342 3.500 ( -6.285 0.000 0.000) 6.285 3.573 ( -3.796 0.000 0.000) 3.796 3.691 ( -6.671 0.000 0.000) 6.671 4.208 ( 1.401 0.000 0.000) 1.401 4.242 ( -5.800 0.000 0.000) 5.800 4.314 ( -7.381 0.000 0.000) 7.381 4.512 ( -6.105 0.000 0.000) 6.105 4.672 ( -2.757 0.000 0.000) 2.757 4.779 ( -8.051 0.000 0.000) 8.051 5.351 ( 8.374 0.000 0.000) 8.374 5.395 ( 2.455 0.000 0.000) 2.455 5.450 ( 1.677 0.000 0.000) 1.677 5.506 ( 16.654 0.000 0.000) 16.654 5.655 ( 2.778 0.000 0.000) 2.778 5.772 ( -1.705 0.000 0.000) 1.705 5.948 ( 7.122 0.000 0.000) 7.122 5.976 ( 4.600 0.000 0.000) 4.600 6.133 ( 1.091 0.000 0.000) 1.091 6.197 ( 8.524 0.000 0.000) 8.524 6.237 ( 7.044 0.000 0.000) 7.044 6.270 ( 3.219 0.000 0.000) 3.219 6.330 ( 3.310 0.000 0.000) 3.310 6.407 ( 5.441 0.000 0.000) 5.441 6.455 ( 5.277 0.000 0.000) 5.277 6.686 ( 8.796 0.000 0.000) 8.796 6.693 ( 0.870 0.000 0.000) 0.870 6.704 ( 5.102 0.000 0.000) 5.102 7.012 ( 12.521 0.000 0.000) 12.521 7.083 ( 1.850 0.000 0.000) 1.850 7.131 ( -3.085 0.000 0.000) 3.085 7.162 ( -7.599 0.000 0.000) 7.599 7.362 ( -28.006 0.000 0.000) 28.006 7.619 ( 5.375 0.000 0.000) 5.375 7.709 ( 16.539 0.000 0.000) 16.539 7.763 ( -20.051 0.000 0.000) 20.051 8.058 ( 5.045 0.000 0.000) 5.045 8.107 ( -3.846 0.000 0.000) 3.846 8.185 ( 23.372 0.000 0.000) 23.372 8.258 ( 9.687 0.000 0.000) 9.687 8.354 ( 8.195 0.000 0.000) 8.195 8.656 ( -3.116 0.000 0.000) 3.116 8.759 ( 21.033 0.000 0.000) 21.033 8.778 ( 11.179 0.000 0.000) 11.179 8.971 ( 12.022 0.000 0.000) 12.022 9.043 ( 9.414 0.000 0.000) 9.414 9.120 ( -4.736 0.000 0.000) 4.736 9.393 ( -10.425 0.000 0.000) 10.425 9.574 ( -14.064 0.000 0.000) 14.064 9.591 ( -3.527 0.000 0.000) 3.527 9.678 ( -29.925 0.000 0.000) 29.925 9.778 ( -1.182 0.000 0.000) 1.182 9.918 ( -18.019 0.000 0.000) 18.019 9.969 ( -24.477 0.000 0.000) 24.477 10.214 ( 1.470 0.000 0.000) 1.470 10.270 ( 15.775 0.000 0.000) 15.775 10.357 ( -0.353 0.000 0.000) 0.353 10.827 ( 10.819 0.000 0.000) 10.819 11.107 ( -22.606 0.000 0.000) 22.606 11.134 ( -5.337 0.000 0.000) 5.337 11.499 ( 14.776 0.000 0.000) 14.776 12.029 ( 29.322 0.000 0.000) 29.322 12.120 ( -12.005 0.000 0.000) 12.005 12.310 ( 1.137 0.000 0.000) 1.137 12.343 ( 1.361 0.000 0.000) 1.361 12.425 ( -4.318 0.000 0.000) 4.318 12.474 ( -4.692 0.000 0.000) 4.692 12.809 ( 13.196 0.000 0.000) 13.196 12.905 ( -10.409 0.000 0.000) 10.409 13.072 ( 22.925 0.000 0.000) 22.925 13.253 ( -5.998 0.000 0.000) 5.998 13.762 ( -7.039 0.000 0.000) 7.039 13.888 ( 34.713 0.000 0.000) 34.713 14.761 ( -8.672 0.000 0.000) 8.672 14.871 ( 15.773 0.000 0.000) 15.773 15.237 ( -2.570 0.000 0.000) 2.570 15.981 ( 7.030 0.000 0.000) 7.030 16.002 ( 8.118 0.000 0.000) 8.118 16.319 ( -9.705 0.000 0.000) 9.705 16.483 ( -13.601 0.000 0.000) 13.601 18.327 ( 4.718 0.000 0.000) 4.718 18.701 ( -10.588 0.000 0.000) 10.588 19.065 ( -5.257 0.000 0.000) 5.257 19.119 ( -11.203 0.000 0.000) 11.203 20.511 ( 21.960 0.000 0.000) 21.960 20.640 ( 13.360 0.000 0.000) 13.360 21.097 ( -7.374 0.000 0.000) 7.374 21.113 ( -7.815 0.000 0.000) 7.815 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( -10.825 0.000 0.000) 10.825 1.871 ( 10.825 0.000 0.000) 10.825 1.936 ( -9.582 0.000 0.000) 9.582 1.936 ( 9.582 0.000 0.000) 9.582 2.124 ( -9.421 0.000 0.000) 9.421 2.124 ( 9.421 0.000 0.000) 9.421 2.556 ( -2.114 0.000 0.000) 2.114 2.556 ( 2.114 0.000 0.000) 2.114 2.665 ( -0.029 0.000 0.000) 0.029 2.665 ( 0.029 0.000 0.000) 0.029 2.681 ( -0.252 0.000 0.000) 0.252 2.681 ( 0.252 0.000 0.000) 0.252 2.944 ( -8.924 0.000 0.000) 8.924 2.944 ( 8.924 0.000 0.000) 8.924 2.979 ( -2.215 0.000 0.000) 2.215 2.979 ( 2.215 0.000 0.000) 2.215 3.219 ( -2.253 0.000 0.000) 2.253 3.219 ( 2.253 0.000 0.000) 2.253 3.269 ( -1.787 0.000 0.000) 1.787 3.269 ( 1.787 0.000 0.000) 1.787 3.478 ( -3.906 0.000 0.000) 3.906 3.478 ( 3.906 0.000 0.000) 3.906 3.546 ( -6.585 0.000 0.000) 6.585 3.546 ( 6.585 0.000 0.000) 6.585 4.184 ( -1.014 0.000 0.000) 1.014 4.184 ( 1.014 0.000 0.000) 1.014 4.364 ( -8.115 0.000 0.000) 8.115 4.364 ( 8.115 0.000 0.000) 8.115 4.663 ( -2.504 0.000 0.000) 2.504 4.663 ( 2.504 0.000 0.000) 2.504 5.444 ( -1.742 0.000 0.000) 1.742 5.444 ( 1.742 0.000 0.000) 1.742 5.552 ( -9.012 0.000 0.000) 9.012 5.552 ( 9.012 0.000 0.000) 9.012 5.697 ( -3.528 0.000 0.000) 3.528 5.697 ( 3.528 0.000 0.000) 3.528 6.079 ( -4.886 0.000 0.000) 4.886 6.079 ( 4.886 0.000 0.000) 4.886 6.188 ( -9.925 0.000 0.000) 9.925 6.188 ( 9.925 0.000 0.000) 9.925 6.326 ( -0.180 0.000 0.000) 0.180 6.326 ( 0.180 0.000 0.000) 0.180 6.466 ( -1.738 0.000 0.000) 1.738 6.466 ( 1.738 0.000 0.000) 1.738 6.641 ( -20.772 0.000 0.000) 20.772 6.641 ( 20.772 0.000 0.000) 20.772 6.761 ( -1.307 0.000 0.000) 1.307 6.761 ( 1.307 0.000 0.000) 1.307 7.008 ( -4.610 0.000 0.000) 4.610 7.008 ( 4.610 0.000 0.000) 4.610 7.079 ( -0.102 0.000 0.000) 0.102 7.079 ( 0.102 0.000 0.000) 0.102 7.330 ( -17.551 0.000 0.000) 17.551 7.330 ( 17.551 0.000 0.000) 17.551 7.851 ( -12.611 0.000 0.000) 12.611 7.851 ( 12.611 0.000 0.000) 12.611 7.979 ( -8.895 0.000 0.000) 8.895 7.979 ( 8.895 0.000 0.000) 8.895 8.491 ( -3.277 0.000 0.000) 3.277 8.491 ( 3.277 0.000 0.000) 3.277 8.711 ( -21.341 0.000 0.000) 21.341 8.711 ( 21.341 0.000 0.000) 21.341 8.903 ( -27.665 0.000 0.000) 27.665 8.903 ( 27.665 0.000 0.000) 27.665 9.057 ( -1.160 0.000 0.000) 1.160 9.057 ( 1.160 0.000 0.000) 1.160 9.151 ( -13.608 0.000 0.000) 13.608 9.151 ( 13.608 0.000 0.000) 13.608 9.470 ( -19.114 0.000 0.000) 19.114 9.470 ( 19.114 0.000 0.000) 19.114 9.491 ( -19.139 0.000 0.000) 19.139 9.491 ( 19.139 0.000 0.000) 19.139 9.716 ( -4.861 0.000 0.000) 4.861 9.716 ( 4.861 0.000 0.000) 4.861 10.292 ( -4.414 0.000 0.000) 4.414 10.292 ( 4.414 0.000 0.000) 4.414 10.654 ( -19.895 0.000 0.000) 19.895 10.654 ( 19.895 0.000 0.000) 19.895 11.013 ( -6.800 0.000 0.000) 6.800 11.013 ( 6.800 0.000 0.000) 6.800 11.827 ( -15.304 0.000 0.000) 15.304 11.827 ( 15.304 0.000 0.000) 15.304 12.349 ( -2.725 0.000 0.000) 2.725 12.349 ( 2.725 0.000 0.000) 2.725 12.389 ( -3.134 0.000 0.000) 3.134 12.389 ( 3.134 0.000 0.000) 3.134 12.572 ( -21.028 0.000 0.000) 21.028 12.572 ( 21.028 0.000 0.000) 21.028 13.070 ( -11.006 0.000 0.000) 11.006 13.070 ( 11.006 0.000 0.000) 11.006 13.510 ( -16.795 0.000 0.000) 16.795 13.510 ( 16.795 0.000 0.000) 16.795 14.469 ( -19.987 0.000 0.000) 19.987 14.469 ( 19.987 0.000 0.000) 19.987 15.126 ( -8.343 0.000 0.000) 8.343 15.126 ( 8.343 0.000 0.000) 8.343 16.137 ( -7.794 0.000 0.000) 7.794 16.137 ( 7.794 0.000 0.000) 7.794 16.212 ( -11.630 0.000 0.000) 11.630 16.212 ( 11.630 0.000 0.000) 11.630 18.482 ( -9.464 0.000 0.000) 9.464 18.482 ( 9.464 0.000 0.000) 9.464 19.002 ( -0.349 0.000 0.000) 0.349 19.002 ( 0.349 0.000 0.000) 0.349 20.882 ( -13.528 0.000 0.000) 13.528 20.882 ( 13.528 0.000 0.000) 13.528 20.906 ( -11.364 0.000 0.000) 11.364 20.906 ( 11.364 0.000 0.000) 11.364 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 30.496 0.000) 30.496 0.665 ( 0.000 31.106 0.000) 31.106 1.128 ( 0.000 52.029 0.000) 52.029 1.201 ( 0.000 -20.609 0.000) 20.609 1.232 ( 0.000 -22.848 0.000) 22.848 2.029 ( 0.000 -30.650 0.000) 30.650 2.420 ( 0.000 5.404 0.000) 5.404 2.533 ( 0.000 -6.348 0.000) 6.348 2.547 ( 0.000 10.261 0.000) 10.261 2.634 ( 0.000 0.878 0.000) 0.878 2.642 ( 0.000 -0.361 0.000) 0.361 2.666 ( 0.000 -0.389 0.000) 0.389 2.737 ( 0.000 -7.531 0.000) 7.531 2.772 ( 0.000 -8.939 0.000) 8.939 2.866 ( 0.000 0.464 0.000) 0.464 2.874 ( 0.000 -0.202 0.000) 0.202 3.149 ( 0.000 3.108 0.000) 3.108 3.215 ( 0.000 -2.520 0.000) 2.520 3.262 ( 0.000 7.549 0.000) 7.549 3.395 ( 0.000 -6.128 0.000) 6.128 3.563 ( 0.000 -0.681 0.000) 0.681 3.581 ( 0.000 -1.943 0.000) 1.943 3.813 ( 0.000 4.196 0.000) 4.196 3.897 ( 0.000 -3.325 0.000) 3.325 4.145 ( 0.000 16.136 0.000) 16.136 4.381 ( 0.000 -8.634 0.000) 8.634 4.731 ( 0.000 3.599 0.000) 3.599 4.797 ( 0.000 0.324 0.000) 0.324 4.889 ( 0.000 7.461 0.000) 7.461 4.946 ( 0.000 8.153 0.000) 8.153 4.946 ( 0.000 5.490 0.000) 5.490 5.143 ( 0.000 -13.040 0.000) 13.040 5.169 ( 0.000 -0.313 0.000) 0.313 5.206 ( 0.000 4.758 0.000) 4.758 5.228 ( 0.000 -6.151 0.000) 6.151 5.339 ( 0.000 -7.603 0.000) 7.603 5.586 ( 0.000 3.767 0.000) 3.767 5.592 ( 0.000 5.615 0.000) 5.615 5.608 ( 0.000 2.378 0.000) 2.378 5.854 ( 0.000 -17.419 0.000) 17.419 5.943 ( 0.000 6.624 0.000) 6.624 6.081 ( 0.000 -4.130 0.000) 4.130 6.248 ( 0.000 -0.493 0.000) 0.493 6.263 ( 0.000 -2.884 0.000) 2.884 6.407 ( 0.000 8.443 0.000) 8.443 6.541 ( 0.000 -4.063 0.000) 4.063 6.651 ( 0.000 3.302 0.000) 3.302 6.761 ( 0.000 -5.370 0.000) 5.370 6.823 ( 0.000 15.613 0.000) 15.613 7.038 ( 0.000 0.263 0.000) 0.263 7.149 ( 0.000 -6.457 0.000) 6.457 7.256 ( 0.000 -9.433 0.000) 9.433 7.407 ( 0.000 6.770 0.000) 6.770 7.521 ( 0.000 -3.940 0.000) 3.940 7.599 ( 0.000 0.747 0.000) 0.747 7.630 ( 0.000 -1.912 0.000) 1.912 7.948 ( 0.000 0.534 0.000) 0.534 7.959 ( 0.000 -0.521 0.000) 0.521 8.014 ( 0.000 1.465 0.000) 1.465 8.036 ( 0.000 -0.731 0.000) 0.731 8.385 ( 0.000 -0.089 0.000) 0.089 8.388 ( 0.000 -0.600 0.000) 0.600 8.562 ( 0.000 5.640 0.000) 5.640 8.612 ( 0.000 0.970 0.000) 0.970 8.616 ( 0.000 2.506 0.000) 2.506 8.662 ( 0.000 -3.500 0.000) 3.500 8.669 ( 0.000 3.056 0.000) 3.056 8.814 ( 0.000 -8.449 0.000) 8.449 9.367 ( 0.000 9.512 0.000) 9.512 9.535 ( 0.000 7.858 0.000) 7.858 9.579 ( 0.000 -10.355 0.000) 10.355 9.709 ( 0.000 -7.767 0.000) 7.767 10.065 ( 0.000 4.498 0.000) 4.498 10.120 ( 0.000 -1.013 0.000) 1.013 10.586 ( 0.000 7.458 0.000) 7.458 10.764 ( 0.000 -8.912 0.000) 8.912 11.010 ( 0.000 0.047 0.000) 0.047 11.018 ( 0.000 -0.675 0.000) 0.675 11.211 ( 0.000 4.030 0.000) 4.030 11.279 ( 0.000 -2.399 0.000) 2.399 11.608 ( 0.000 0.922 0.000) 0.922 11.623 ( 0.000 -0.421 0.000) 0.421 12.023 ( 0.000 0.306 0.000) 0.306 12.030 ( 0.000 -0.311 0.000) 0.311 12.329 ( 0.000 0.035 0.000) 0.035 12.330 ( 0.000 -0.037 0.000) 0.037 12.574 ( 0.000 7.076 0.000) 7.076 12.641 ( 0.000 0.617 0.000) 0.617 12.681 ( 0.000 -0.386 0.000) 0.386 12.796 ( 0.000 -10.980 0.000) 10.980 13.458 ( 0.000 10.086 0.000) 10.086 13.633 ( 0.000 -6.290 0.000) 6.290 13.671 ( 0.000 0.824 0.000) 0.824 13.689 ( 0.000 -0.822 0.000) 0.822 15.012 ( 0.000 7.068 0.000) 7.068 15.161 ( 0.000 -6.004 0.000) 6.004 15.704 ( 0.000 1.178 0.000) 1.178 15.745 ( 0.000 -2.559 0.000) 2.559 17.660 ( 0.000 0.000 0.000) 0.000 17.660 ( 0.000 0.002 0.000) 0.002 18.215 ( 0.000 3.730 0.000) 3.730 18.302 ( 0.000 -4.066 0.000) 4.066 19.138 ( 0.000 5.174 0.000) 5.174 19.249 ( 0.000 -4.752 0.000) 4.752 19.974 ( 0.000 3.571 0.000) 3.571 20.050 ( 0.000 -3.236 0.000) 3.236 21.283 ( 0.000 0.488 0.000) 0.488 21.294 ( 0.000 -0.465 0.000) 0.465 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 17.063 17.876 0.000) 24.712 0.926 ( 20.481 22.026 0.000) 30.077 1.297 ( 4.052 -25.254 0.000) 25.577 1.386 ( 13.401 -20.343 0.000) 24.360 1.663 ( 37.557 29.286 0.000) 47.626 1.981 ( 3.929 2.215 0.000) 4.510 2.455 ( -3.086 -1.091 0.000) 3.273 2.566 ( 2.083 8.271 0.000) 8.529 2.577 ( -0.648 3.441 0.000) 3.501 2.640 ( 9.010 -17.961 0.000) 20.095 2.653 ( -0.293 -1.290 0.000) 1.322 2.697 ( -1.935 -7.443 0.000) 7.691 2.698 ( 3.296 2.631 0.000) 4.217 2.764 ( -8.286 -0.100 0.000) 8.286 2.776 ( -7.184 0.243 0.000) 7.188 2.840 ( 5.308 -7.448 0.000) 9.146 3.144 ( -0.624 3.383 0.000) 3.440 3.221 ( 0.225 -3.222 0.000) 3.230 3.241 ( -2.124 9.173 0.000) 9.415 3.434 ( -0.034 -8.641 0.000) 8.641 3.555 ( -2.918 -0.213 0.000) 2.926 3.586 ( -1.676 -3.401 0.000) 3.791 3.788 ( -2.369 4.512 0.000) 5.096 3.874 ( -2.216 -3.216 0.000) 3.906 4.240 ( 5.759 -0.619 0.000) 5.792 4.309 ( -3.406 -5.614 0.000) 6.566 4.636 ( -8.784 3.991 0.000) 9.648 4.735 ( -8.459 -4.699 0.000) 9.677 4.862 ( 1.883 9.877 0.000) 10.055 5.013 ( 1.045 5.120 0.000) 5.225 5.067 ( -0.160 -7.621 0.000) 7.623 5.111 ( -2.358 -2.492 0.000) 3.431 5.161 ( 13.310 9.574 0.000) 16.395 5.357 ( 10.391 -8.879 0.000) 13.668 5.403 ( 7.581 -0.501 0.000) 7.598 5.441 ( 9.721 -3.427 0.000) 10.307 5.639 ( 6.157 4.660 0.000) 7.721 5.678 ( 7.072 9.678 0.000) 11.986 5.700 ( 7.505 0.676 0.000) 7.535 5.973 ( 3.295 5.593 0.000) 6.491 5.983 ( 9.671 -16.917 0.000) 19.487 6.106 ( 2.380 -4.850 0.000) 5.402 6.317 ( 6.670 -0.207 0.000) 6.673 6.364 ( 8.027 -2.775 0.000) 8.494 6.372 ( -9.656 15.973 0.000) 18.665 6.465 ( -12.086 14.194 0.000) 18.642 6.595 ( 0.255 -4.194 0.000) 4.202 6.637 ( -2.595 -1.681 0.000) 3.092 6.689 ( 1.798 4.396 0.000) 4.749 6.845 ( -5.167 -7.545 0.000) 9.145 7.111 ( 3.776 3.430 0.000) 5.102 7.215 ( 1.128 -5.647 0.000) 5.758 7.453 ( 5.372 1.151 0.000) 5.494 7.500 ( 3.617 -1.815 0.000) 4.047 7.559 ( -5.314 -0.686 0.000) 5.358 7.583 ( -4.953 -3.055 0.000) 5.820 7.863 ( 1.057 7.989 0.000) 8.059 8.000 ( 5.484 -5.346 0.000) 7.658 8.140 ( 8.920 2.242 0.000) 9.198 8.178 ( 7.781 -1.421 0.000) 7.910 8.492 ( -11.399 6.498 0.000) 13.121 8.543 ( -0.929 6.117 0.000) 6.187 8.636 ( -6.212 -5.582 0.000) 8.351 8.674 ( 1.221 -5.744 0.000) 5.873 8.696 ( 3.491 0.352 0.000) 3.509 8.718 ( -1.685 -2.484 0.000) 3.002 9.160 ( 44.196 5.837 0.000) 44.580 9.346 ( 36.043 -12.800 0.000) 38.248 9.397 ( 3.237 8.507 0.000) 9.102 9.531 ( 6.872 3.688 0.000) 7.799 9.601 ( 2.618 -10.669 0.000) 10.985 9.669 ( -2.558 -6.942 0.000) 7.398 10.091 ( 3.390 8.504 0.000) 9.155 10.232 ( 8.678 -4.783 0.000) 9.909 10.532 ( -5.466 6.820 0.000) 8.740 10.685 ( -7.894 -6.811 0.000) 10.426 10.823 ( -16.806 0.063 0.000) 16.806 10.833 ( -16.443 -0.637 0.000) 16.456 11.212 ( 1.421 3.519 0.000) 3.795 11.264 ( -0.861 -0.517 0.000) 1.004 11.552 ( -8.985 7.149 0.000) 11.482 11.633 ( -0.756 -1.905 0.000) 2.050 12.061 ( 8.995 11.498 0.000) 14.598 12.236 ( 13.023 -4.633 0.000) 13.823 12.323 ( -0.279 0.696 0.000) 0.750 12.350 ( 5.184 -2.013 0.000) 5.561 12.545 ( -2.665 8.261 0.000) 8.680 12.610 ( -2.791 0.749 0.000) 2.890 12.650 ( -2.815 -0.182 0.000) 2.821 12.802 ( 0.136 -12.951 0.000) 12.952 13.353 ( -17.887 8.180 0.000) 19.669 13.495 ( 2.805 11.126 0.000) 11.474 13.648 ( 9.430 -21.937 0.000) 23.878 13.684 ( 3.880 -6.708 0.000) 7.750 15.006 ( -0.635 7.489 0.000) 7.516 15.166 ( 0.379 -6.558 0.000) 6.569 15.740 ( 3.324 0.779 0.000) 3.414 15.771 ( 2.502 -2.054 0.000) 3.237 17.017 ( -26.639 0.909 0.000) 26.655 17.025 ( -24.458 0.511 0.000) 24.463 18.758 ( 6.811 23.407 0.000) 24.378 19.025 ( 37.665 -4.757 0.000) 37.964 19.098 ( -3.773 5.482 0.000) 6.655 19.216 ( -3.143 -5.028 0.000) 5.930 19.875 ( -11.068 0.252 0.000) 11.071 19.969 ( 7.238 -9.769 0.000) 12.159 21.269 ( -1.398 0.523 0.000) 1.493 21.281 ( -1.353 -0.498 0.000) 1.442 ======================= Grid point 11 (8/50) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 21.459 0.899 0.000) 21.478 1.374 ( 7.316 -9.152 0.000) 11.717 1.399 ( 22.510 14.057 0.000) 26.539 1.732 ( 17.895 -16.375 0.000) 24.256 2.216 ( 14.485 3.918 0.000) 15.005 2.282 ( 8.747 -2.096 0.000) 8.995 2.484 ( -13.983 0.884 0.000) 14.011 2.503 ( -1.197 6.556 0.000) 6.665 2.504 ( -13.270 -0.954 0.000) 13.304 2.597 ( 21.178 13.914 0.000) 25.340 2.642 ( 4.295 6.720 0.000) 7.975 2.662 ( -0.185 -9.361 0.000) 9.363 2.711 ( 2.511 -0.642 0.000) 2.592 2.823 ( 4.014 -5.924 0.000) 7.156 2.865 ( 8.321 2.932 0.000) 8.822 2.975 ( 6.703 -5.960 0.000) 8.969 3.120 ( -1.606 3.464 0.000) 3.818 3.191 ( -1.380 11.705 0.000) 11.786 3.210 ( -1.533 -4.252 0.000) 4.520 3.416 ( -2.488 -5.864 0.000) 6.370 3.474 ( -3.968 -0.923 0.000) 4.074 3.514 ( -2.041 -6.542 0.000) 6.853 3.709 ( -5.383 5.101 0.000) 7.416 3.797 ( -5.318 -2.905 0.000) 6.059 4.233 ( -2.143 0.965 0.000) 2.350 4.334 ( 0.028 -9.239 0.000) 9.239 4.422 ( -9.881 2.969 0.000) 10.317 4.525 ( -10.222 -6.748 0.000) 12.249 4.916 ( 2.583 11.335 0.000) 11.626 5.016 ( -3.190 3.089 0.000) 4.441 5.069 ( 6.431 -1.809 0.000) 6.681 5.123 ( 4.655 -7.710 0.000) 9.006 5.442 ( 11.097 6.621 0.000) 12.922 5.496 ( 3.045 9.710 0.000) 10.177 5.590 ( 10.472 -7.660 0.000) 12.975 5.658 ( 7.989 -5.472 0.000) 9.683 5.765 ( -1.186 11.701 0.000) 11.761 5.811 ( 8.427 2.321 0.000) 8.741 5.891 ( 9.344 -2.419 0.000) 9.652 6.088 ( -3.845 -14.900 0.000) 15.388 6.101 ( 8.408 2.722 0.000) 8.838 6.180 ( 4.566 -5.694 0.000) 7.298 6.224 ( 2.383 12.528 0.000) 12.753 6.383 ( -2.294 0.246 0.000) 2.307 6.502 ( 10.168 1.409 0.000) 10.265 6.555 ( 9.052 -2.210 0.000) 9.318 6.557 ( -0.599 4.728 0.000) 4.766 6.638 ( 5.169 -3.276 0.000) 6.120 6.798 ( 3.595 -0.439 0.000) 3.622 6.851 ( 7.399 -5.540 0.000) 9.243 7.250 ( 3.278 4.290 0.000) 5.399 7.317 ( 12.032 -1.626 0.000) 12.141 7.398 ( -8.454 2.219 0.000) 8.741 7.477 ( -2.569 -4.125 0.000) 4.860 7.669 ( 16.497 1.930 0.000) 16.610 7.742 ( 17.104 -3.499 0.000) 17.458 7.934 ( -5.533 6.313 0.000) 8.394 8.041 ( -9.074 -3.234 0.000) 9.633 8.211 ( -3.422 4.642 0.000) 5.767 8.320 ( -9.626 -5.177 0.000) 10.929 8.387 ( 10.954 1.438 0.000) 11.048 8.420 ( 14.433 -1.369 0.000) 14.498 8.470 ( -5.921 7.934 0.000) 9.900 8.646 ( -3.694 -7.786 0.000) 8.618 8.807 ( 6.609 0.602 0.000) 6.637 8.830 ( 7.728 -1.388 0.000) 7.852 9.328 ( -5.673 8.335 0.000) 10.082 9.505 ( -7.299 -7.748 0.000) 10.645 9.506 ( 6.556 7.125 0.000) 9.682 9.695 ( 5.244 -10.815 0.000) 12.019 9.900 ( 10.388 10.226 0.000) 14.577 10.050 ( 17.838 -3.777 0.000) 18.233 10.160 ( -3.421 10.474 0.000) 11.019 10.316 ( -20.705 -4.121 0.000) 21.111 10.338 ( -11.975 2.971 0.000) 12.338 10.408 ( -13.062 2.471 0.000) 13.294 10.414 ( -17.340 -3.062 0.000) 17.608 10.498 ( 4.256 -5.948 0.000) 7.314 11.270 ( -9.310 3.728 0.000) 10.029 11.333 ( 9.309 4.004 0.000) 10.133 11.389 ( 3.770 -3.286 0.000) 5.001 11.477 ( -5.885 -5.848 0.000) 8.296 12.299 ( 1.101 0.584 0.000) 1.246 12.314 ( 1.519 -0.759 0.000) 1.698 12.458 ( -5.818 11.312 0.000) 12.721 12.465 ( 22.148 5.439 0.000) 22.807 12.532 ( -4.384 0.942 0.000) 4.484 12.567 ( -4.821 -0.358 0.000) 4.834 12.624 ( 14.037 -10.215 0.000) 17.361 12.775 ( -3.412 -16.304 0.000) 16.657 13.449 ( 26.987 27.753 0.000) 38.711 13.535 ( 0.121 12.663 0.000) 12.663 13.745 ( 0.835 -7.268 0.000) 7.316 14.085 ( 26.119 -31.266 0.000) 40.740 14.976 ( -2.518 8.616 0.000) 8.976 15.166 ( -0.704 -8.108 0.000) 8.139 15.838 ( 5.705 0.087 0.000) 5.706 15.852 ( 5.171 -1.113 0.000) 5.290 16.593 ( -14.488 2.403 0.000) 14.686 16.674 ( -13.108 -5.501 0.000) 14.216 18.682 ( -7.379 29.417 0.000) 30.328 18.979 ( -7.301 6.498 0.000) 9.774 19.119 ( -5.893 -5.901 0.000) 8.340 19.221 ( -12.891 -20.894 0.000) 24.551 20.056 ( 24.695 9.768 0.000) 26.556 20.259 ( 16.700 -8.893 0.000) 18.920 21.217 ( -3.728 0.513 0.000) 3.763 21.229 ( -3.813 -0.488 0.000) 3.844 ======================= Grid point 12 (9/50) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 14.832 -0.262 0.000) 14.835 1.645 ( 14.060 -1.448 0.000) 14.135 1.836 ( 17.905 10.164 0.000) 20.588 2.090 ( 11.363 -12.392 0.000) 16.813 2.185 ( -9.893 0.908 0.000) 9.934 2.225 ( -11.682 -1.996 0.000) 11.851 2.374 ( 1.570 3.951 0.000) 4.252 2.425 ( 1.393 5.681 0.000) 5.849 2.492 ( 7.254 -5.997 0.000) 9.412 2.632 ( -3.436 -11.925 0.000) 12.410 2.732 ( 2.542 4.461 0.000) 5.135 2.765 ( 0.958 0.872 0.000) 1.295 2.885 ( 5.226 8.766 0.000) 10.206 2.994 ( 9.016 -0.939 0.000) 9.064 3.009 ( 1.254 1.210 0.000) 1.743 3.051 ( -0.004 0.400 0.000) 0.400 3.127 ( 3.745 -0.715 0.000) 3.813 3.191 ( 2.856 -3.240 0.000) 4.319 3.216 ( 1.799 8.819 0.000) 9.001 3.319 ( -5.145 -1.737 0.000) 5.431 3.430 ( 1.769 0.264 0.000) 1.789 3.511 ( -1.042 -5.438 0.000) 5.537 3.558 ( -8.053 4.816 0.000) 9.383 3.653 ( -7.781 -3.651 0.000) 8.595 4.204 ( -0.608 1.281 0.000) 1.418 4.250 ( -5.951 1.615 0.000) 6.166 4.267 ( -4.285 -3.831 0.000) 5.747 4.339 ( -6.706 -7.470 0.000) 10.038 4.973 ( 2.886 17.934 0.000) 18.165 4.984 ( 1.128 16.992 0.000) 17.030 5.257 ( 8.147 -8.736 0.000) 11.945 5.353 ( 16.673 -15.340 0.000) 22.657 5.539 ( 0.836 11.646 0.000) 11.676 5.607 ( 0.517 10.215 0.000) 10.228 5.635 ( 0.119 0.878 0.000) 0.886 5.747 ( 0.431 -4.482 0.000) 4.503 5.777 ( -2.791 -5.847 0.000) 6.479 5.946 ( 2.767 -0.356 0.000) 2.790 5.972 ( 1.649 -15.031 0.000) 15.121 6.029 ( 3.181 -10.392 0.000) 10.868 6.260 ( 5.522 0.603 0.000) 5.554 6.298 ( 5.192 -4.331 0.000) 6.761 6.313 ( 3.067 3.515 0.000) 4.665 6.360 ( 0.646 -0.458 0.000) 0.792 6.644 ( 6.507 12.417 0.000) 14.019 6.718 ( 8.519 1.853 0.000) 8.719 6.745 ( 10.514 0.845 0.000) 10.548 6.775 ( 7.583 4.216 0.000) 8.676 6.917 ( 7.184 -4.797 0.000) 8.639 6.990 ( 4.896 -5.881 0.000) 7.652 7.264 ( -4.540 9.408 0.000) 10.446 7.307 ( 0.649 11.397 0.000) 11.415 7.477 ( -19.740 7.434 0.000) 21.094 7.496 ( -2.675 -8.899 0.000) 9.292 7.554 ( 8.213 -11.768 0.000) 14.351 7.663 ( -22.385 -7.548 0.000) 23.623 8.105 ( 19.780 3.451 0.000) 20.078 8.185 ( 23.173 -3.676 0.000) 23.462 8.214 ( -0.395 7.067 0.000) 7.079 8.324 ( 5.403 -3.267 0.000) 6.314 8.351 ( 0.247 10.726 0.000) 10.729 8.562 ( -2.017 -8.452 0.000) 8.689 8.752 ( 17.935 0.551 0.000) 17.943 8.778 ( 16.934 -1.037 0.000) 16.966 8.979 ( 10.358 0.884 0.000) 10.396 9.012 ( 8.979 -2.205 0.000) 9.246 9.195 ( -6.363 6.259 0.000) 8.926 9.326 ( -9.138 -5.632 0.000) 10.734 9.576 ( -17.121 0.185 0.000) 17.122 9.582 ( -16.689 -0.424 0.000) 16.695 9.778 ( -9.507 8.761 0.000) 12.929 9.919 ( -16.243 3.690 0.000) 16.656 9.935 ( -16.286 2.169 0.000) 16.429 9.989 ( -12.714 8.845 0.000) 15.488 9.998 ( 3.047 -11.921 0.000) 12.304 10.258 ( -2.429 -10.328 0.000) 10.610 10.475 ( 10.064 11.402 0.000) 15.209 10.706 ( 10.049 -10.214 0.000) 14.329 11.051 ( -17.030 -2.909 0.000) 17.277 11.063 ( -8.999 -3.912 0.000) 9.812 11.642 ( 17.236 11.237 0.000) 20.575 11.885 ( 23.879 -11.370 0.000) 26.448 12.285 ( -10.820 14.387 0.000) 18.001 12.319 ( 1.152 0.731 0.000) 1.365 12.335 ( 1.272 -0.691 0.000) 1.448 12.437 ( -4.345 1.016 0.000) 4.462 12.462 ( -4.710 -1.032 0.000) 4.822 12.636 ( -10.078 -18.116 0.000) 20.730 12.911 ( 18.345 7.129 0.000) 19.681 13.029 ( 22.446 -4.036 0.000) 22.806 13.472 ( -6.511 13.248 0.000) 14.762 13.687 ( -6.787 -7.286 0.000) 9.957 14.115 ( 30.106 20.648 0.000) 36.507 14.605 ( 21.261 -22.910 0.000) 31.255 14.879 ( -7.449 10.499 0.000) 12.873 15.118 ( -4.404 -10.643 0.000) 11.518 15.977 ( 7.361 -0.035 0.000) 7.361 15.988 ( 7.619 -0.942 0.000) 7.677 16.340 ( -10.219 2.178 0.000) 10.449 16.413 ( -11.798 -4.751 0.000) 12.719 18.578 ( -1.307 19.946 0.000) 19.989 18.802 ( -8.923 8.581 0.000) 12.379 18.962 ( -8.548 -14.766 0.000) 17.062 18.983 ( -6.310 -7.528 0.000) 9.823 20.542 ( 19.748 2.761 0.000) 19.940 20.606 ( 15.498 -2.947 0.000) 15.776 21.101 ( -7.507 0.347 0.000) 7.515 21.109 ( -7.727 -0.349 0.000) 7.735 ======================= Grid point 13 (10/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -11.315 1.651 0.000) 11.434 1.890 ( 11.315 1.651 0.000) 11.434 1.924 ( -11.658 -1.336 0.000) 11.734 1.924 ( 11.658 -1.336 0.000) 11.734 2.206 ( -11.493 7.795 0.000) 13.887 2.206 ( 11.493 7.795 0.000) 13.887 2.412 ( -11.466 -11.155 0.000) 15.997 2.412 ( 11.466 -11.155 0.000) 15.997 2.637 ( -10.558 2.102 0.000) 10.766 2.637 ( 10.558 2.102 0.000) 10.766 2.699 ( -7.157 -2.902 0.000) 7.723 2.699 ( 7.157 -2.902 0.000) 7.723 2.988 ( -1.258 5.414 0.000) 5.558 2.988 ( 1.258 5.414 0.000) 5.558 3.058 ( -0.375 1.256 0.000) 1.311 3.058 ( 0.375 1.256 0.000) 1.311 3.208 ( -1.163 1.385 0.000) 1.808 3.208 ( 1.163 1.385 0.000) 1.808 3.265 ( -1.906 -1.550 0.000) 2.457 3.265 ( 1.906 -1.550 0.000) 2.457 3.464 ( -0.919 -0.245 0.000) 0.951 3.464 ( 0.919 -0.245 0.000) 0.951 3.502 ( -5.095 -3.302 0.000) 6.072 3.502 ( 5.095 -3.302 0.000) 6.072 4.186 ( -0.024 0.940 0.000) 0.941 4.186 ( 0.024 0.940 0.000) 0.941 4.246 ( -2.217 -5.228 0.000) 5.678 4.246 ( 2.217 -5.228 0.000) 5.678 5.015 ( -0.082 25.470 0.000) 25.470 5.015 ( 0.082 25.470 0.000) 25.470 5.454 ( -8.251 -8.852 0.000) 12.101 5.454 ( 8.251 -8.852 0.000) 12.101 5.548 ( -2.514 3.499 0.000) 4.309 5.548 ( 2.514 3.499 0.000) 4.309 5.687 ( -6.091 -7.917 0.000) 9.989 5.687 ( 6.091 -7.917 0.000) 9.989 5.862 ( -9.284 -1.814 0.000) 9.459 5.862 ( 9.284 -1.814 0.000) 9.459 6.053 ( -1.570 -11.484 0.000) 11.591 6.053 ( 1.570 -11.484 0.000) 11.591 6.332 ( -0.553 0.259 0.000) 0.611 6.332 ( 0.553 0.259 0.000) 0.611 6.358 ( -1.909 -3.053 0.000) 3.601 6.358 ( 1.910 -3.053 0.000) 3.601 6.843 ( -0.795 5.415 0.000) 5.473 6.843 ( 0.795 5.415 0.000) 5.473 6.924 ( -16.394 16.710 0.000) 23.409 6.924 ( 16.394 16.710 0.000) 23.409 6.942 ( -3.101 -4.211 0.000) 5.230 6.942 ( 3.101 -4.211 0.000) 5.230 7.208 ( -15.133 -8.110 0.000) 17.169 7.208 ( 15.133 -8.110 0.000) 17.169 7.286 ( -0.779 12.388 0.000) 12.412 7.286 ( 0.779 12.388 0.000) 12.412 7.598 ( -3.538 -15.306 0.000) 15.710 7.598 ( 3.538 -15.306 0.000) 15.710 8.200 ( -0.215 11.852 0.000) 11.853 8.200 ( 0.215 11.852 0.000) 11.853 8.403 ( -1.428 -7.655 0.000) 7.787 8.403 ( 1.428 -7.655 0.000) 7.787 8.767 ( -22.172 4.365 0.000) 22.597 8.767 ( 22.172 4.365 0.000) 22.597 8.858 ( -26.207 -3.949 0.000) 26.503 8.858 ( 26.207 -3.949 0.000) 26.503 9.075 ( -3.317 1.617 0.000) 3.690 9.075 ( 3.317 1.617 0.000) 3.690 9.118 ( -10.885 -2.366 0.000) 11.139 9.118 ( 10.885 -2.366 0.000) 11.139 9.474 ( -18.876 0.442 0.000) 18.882 9.474 ( 18.876 0.442 0.000) 18.882 9.485 ( -18.929 -0.537 0.000) 18.936 9.485 ( 18.929 -0.537 0.000) 18.936 9.861 ( -6.332 12.514 0.000) 14.025 9.861 ( 6.332 12.514 0.000) 14.025 10.143 ( -7.385 -12.834 0.000) 14.807 10.143 ( 7.385 -12.834 0.000) 14.807 10.725 ( -13.451 6.527 0.000) 14.951 10.725 ( 13.451 6.527 0.000) 14.951 10.895 ( -7.981 -9.033 0.000) 12.054 10.895 ( 7.981 -9.033 0.000) 12.054 12.001 ( -15.713 14.594 0.000) 21.445 12.001 ( 15.713 14.594 0.000) 21.445 12.335 ( -16.529 -14.687 0.000) 22.112 12.335 ( 16.529 -14.687 0.000) 22.112 12.362 ( -4.146 -1.171 0.000) 4.308 12.362 ( 4.146 -1.171 0.000) 4.308 12.379 ( -3.171 -1.030 0.000) 3.334 12.379 ( 3.171 -1.030 0.000) 3.334 13.256 ( -13.686 11.942 0.000) 18.164 13.256 ( 13.686 11.942 0.000) 18.164 13.447 ( -15.918 -6.246 0.000) 17.099 13.447 ( 15.918 -6.246 0.000) 17.099 14.624 ( -17.530 14.064 0.000) 22.475 14.624 ( 17.530 14.064 0.000) 22.475 14.954 ( -11.714 -15.129 0.000) 19.133 14.954 ( 11.714 -15.129 0.000) 19.133 16.144 ( -8.462 0.846 0.000) 8.504 16.144 ( 8.462 0.846 0.000) 8.504 16.177 ( -10.209 -2.332 0.000) 10.472 16.177 ( 10.209 -2.332 0.000) 10.472 18.634 ( -6.085 12.643 0.000) 14.032 18.634 ( 6.085 12.643 0.000) 14.032 18.890 ( -1.381 -10.315 0.000) 10.407 18.890 ( 1.381 -10.315 0.000) 10.407 20.887 ( -13.039 0.470 0.000) 13.048 20.887 ( 13.039 0.470 0.000) 13.048 20.899 ( -11.958 -0.568 0.000) 11.971 20.899 ( 11.958 -0.568 0.000) 11.971 ======================= Grid point 27 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 0.000 0.000 29.469) 29.469 0.646 ( 0.000 0.000 30.398) 30.398 1.171 ( 0.000 0.000 52.971) 52.971 1.535 ( 0.000 0.000 10.261) 10.261 1.640 ( 0.000 0.000 11.296) 11.296 1.866 ( 0.000 0.000 -25.005) 25.005 2.374 ( 0.000 0.000 2.320) 2.320 2.461 ( 0.000 0.000 1.813) 1.813 2.590 ( 0.000 0.000 -3.336) 3.336 2.611 ( 0.000 0.000 1.197) 1.197 2.651 ( 0.000 0.000 -1.693) 1.693 2.740 ( 0.000 0.000 -12.359) 12.359 2.812 ( 0.000 0.000 -3.009) 3.009 2.854 ( 0.000 0.000 -0.649) 0.649 2.873 ( 0.000 0.000 -0.102) 0.102 2.958 ( 0.000 0.000 9.049) 9.049 3.083 ( 0.000 0.000 -4.122) 4.122 3.086 ( 0.000 0.000 -2.492) 2.492 3.244 ( 0.000 0.000 -1.444) 1.444 3.395 ( 0.000 0.000 -11.915) 11.915 3.495 ( 0.000 0.000 -9.560) 9.560 3.681 ( 0.000 0.000 4.795) 4.795 3.748 ( 0.000 0.000 -1.649) 1.649 3.795 ( 0.000 0.000 -5.903) 5.903 3.929 ( 0.000 0.000 3.075) 3.075 4.363 ( 0.000 0.000 -10.250) 10.250 4.726 ( 0.000 0.000 -6.016) 6.016 4.813 ( 0.000 0.000 6.978) 6.978 4.819 ( 0.000 0.000 4.610) 4.610 4.859 ( 0.000 0.000 -5.471) 5.471 4.990 ( 0.000 0.000 -0.228) 0.228 5.109 ( 0.000 0.000 1.126) 1.126 5.159 ( 0.000 0.000 0.178) 0.178 5.405 ( 0.000 0.000 6.771) 6.771 5.407 ( 0.000 0.000 0.474) 0.474 5.464 ( 0.000 0.000 -2.734) 2.734 5.481 ( 0.000 0.000 -7.452) 7.452 5.501 ( 0.000 0.000 -2.319) 2.319 5.722 ( 0.000 0.000 10.455) 10.455 5.804 ( 0.000 0.000 -3.692) 3.692 5.897 ( 0.000 0.000 1.286) 1.286 6.120 ( 0.000 0.000 -7.772) 7.772 6.195 ( 0.000 0.000 5.808) 5.808 6.212 ( 0.000 0.000 7.568) 7.568 6.337 ( 0.000 0.000 0.699) 0.699 6.479 ( 0.000 0.000 12.616) 12.616 6.510 ( 0.000 0.000 -3.983) 3.983 6.675 ( 0.000 0.000 7.363) 7.363 6.692 ( 0.000 0.000 7.346) 7.346 6.866 ( 0.000 0.000 3.356) 3.356 7.027 ( 0.000 0.000 -12.587) 12.587 7.275 ( 0.000 0.000 -9.556) 9.556 7.330 ( 0.000 0.000 -4.891) 4.891 7.367 ( 0.000 0.000 4.256) 4.256 7.707 ( 0.000 0.000 5.644) 5.644 7.876 ( 0.000 0.000 -1.607) 1.607 7.965 ( 0.000 0.000 -1.620) 1.620 8.124 ( 0.000 0.000 9.731) 9.731 8.309 ( 0.000 0.000 5.212) 5.212 8.471 ( 0.000 0.000 7.072) 7.072 8.472 ( 0.000 0.000 13.445) 13.445 8.487 ( 0.000 0.000 8.061) 8.061 8.531 ( 0.000 0.000 -1.638) 1.638 8.686 ( 0.000 0.000 7.427) 7.427 8.689 ( 0.000 0.000 -0.936) 0.936 8.888 ( 0.000 0.000 -0.774) 0.774 9.063 ( 0.000 0.000 39.772) 39.772 9.199 ( 0.000 0.000 -3.675) 3.675 9.538 ( 0.000 0.000 12.926) 12.926 9.657 ( 0.000 0.000 -1.267) 1.267 9.711 ( 0.000 0.000 -1.000) 1.000 9.870 ( 0.000 0.000 7.167) 7.167 10.024 ( 0.000 0.000 4.074) 4.074 10.129 ( 0.000 0.000 -0.413) 0.413 10.412 ( 0.000 0.000 -9.271) 9.271 10.668 ( 0.000 0.000 -20.073) 20.073 10.902 ( 0.000 0.000 -8.863) 8.863 10.928 ( 0.000 0.000 -9.352) 9.352 11.288 ( 0.000 0.000 14.226) 14.226 11.430 ( 0.000 0.000 -3.557) 3.557 11.484 ( 0.000 0.000 -0.723) 0.723 11.601 ( 0.000 0.000 0.831) 0.831 11.734 ( 0.000 0.000 9.441) 9.441 12.004 ( 0.000 0.000 -1.581) 1.581 12.026 ( 0.000 0.000 -0.843) 0.843 12.302 ( 0.000 0.000 -2.387) 2.387 12.302 ( 0.000 0.000 -2.448) 2.448 12.472 ( 0.000 0.000 -5.447) 5.447 12.932 ( 0.000 0.000 22.131) 22.131 13.046 ( 0.000 0.000 -35.250) 35.250 13.054 ( 0.000 0.000 7.737) 7.737 13.233 ( 0.000 0.000 10.743) 10.743 13.860 ( 0.000 0.000 2.517) 2.517 14.295 ( 0.000 0.000 10.409) 10.409 14.907 ( 0.000 0.000 -2.229) 2.229 15.410 ( 0.000 0.000 12.962) 12.962 15.788 ( 0.000 0.000 1.014) 1.014 16.980 ( 0.000 0.000 -8.003) 8.003 17.659 ( 0.000 0.000 -0.024) 0.024 17.660 ( 0.000 0.000 0.002) 0.002 17.881 ( 0.000 0.000 -1.116) 1.116 18.017 ( 0.000 0.000 -11.351) 11.351 18.369 ( 0.000 0.000 1.857) 1.857 19.107 ( 0.000 0.000 0.846) 0.846 19.275 ( 0.000 0.000 -2.628) 2.628 19.893 ( 0.000 0.000 -17.155) 17.155 21.387 ( 0.000 0.000 8.736) 8.736 21.709 ( 0.000 0.000 0.286) 0.286 ======================= Grid point 28 (12/50) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 21.846 0.000 20.022) 29.633 1.005 ( 21.927 0.000 22.051) 31.097 1.596 ( 33.391 0.000 31.583) 45.961 1.636 ( -11.822 0.000 -13.770) 18.149 1.729 ( 11.772 0.000 7.903) 14.178 1.781 ( 16.571 0.000 9.019) 18.866 2.371 ( 1.128 0.000 -2.060) 2.349 2.517 ( -7.557 0.000 0.575) 7.579 2.525 ( 2.908 0.000 0.787) 3.012 2.635 ( -0.839 0.000 -2.946) 3.063 2.659 ( 5.504 0.000 -1.732) 5.770 2.746 ( -8.809 0.000 -1.766) 8.984 2.752 ( -7.385 0.000 -2.326) 7.742 2.800 ( -2.979 0.000 -1.139) 3.190 2.813 ( 4.805 0.000 -9.842) 10.952 2.994 ( -0.144 0.000 4.016) 4.019 3.051 ( -2.358 0.000 -3.595) 4.299 3.094 ( 0.024 0.000 -1.779) 1.779 3.258 ( 1.070 0.000 -1.038) 1.491 3.387 ( -1.055 0.000 -11.603) 11.651 3.469 ( -2.217 0.000 -8.630) 8.911 3.671 ( -0.852 0.000 4.137) 4.224 3.733 ( -1.335 0.000 0.261) 1.360 3.836 ( -1.567 0.000 -6.839) 7.017 4.119 ( 14.101 0.000 -9.487) 16.995 4.282 ( -5.018 0.000 -7.819) 9.291 4.619 ( -7.982 0.000 -2.670) 8.417 4.737 ( -5.967 0.000 -4.903) 7.723 4.765 ( -0.241 0.000 2.093) 2.107 5.019 ( -0.564 0.000 6.475) 6.499 5.032 ( 11.819 0.000 1.986) 11.985 5.108 ( -5.205 0.000 -1.098) 5.319 5.274 ( 8.079 0.000 -1.856) 8.290 5.376 ( 4.356 0.000 -0.400) 4.374 5.435 ( -0.953 0.000 1.448) 1.733 5.531 ( 8.080 0.000 -1.565) 8.230 5.571 ( 4.946 0.000 -5.860) 7.668 5.574 ( 6.150 0.000 -1.232) 6.273 5.769 ( 5.103 0.000 8.235) 9.687 5.838 ( 4.200 0.000 -1.561) 4.481 5.980 ( 6.826 0.000 2.853) 7.398 6.112 ( 0.130 0.000 -5.271) 5.272 6.234 ( 1.682 0.000 3.775) 4.133 6.324 ( 7.087 0.000 3.675) 7.983 6.399 ( 6.367 0.000 1.085) 6.459 6.467 ( -2.595 0.000 0.287) 2.611 6.617 ( 11.106 0.000 12.539) 16.750 6.739 ( 3.511 0.000 7.085) 7.908 6.758 ( 6.023 0.000 3.868) 7.158 6.940 ( -4.527 0.000 -3.660) 5.822 7.004 ( 11.656 0.000 2.466) 11.914 7.248 ( -2.325 0.000 -3.729) 4.394 7.354 ( 2.553 0.000 -3.184) 4.081 7.470 ( 8.817 0.000 2.208) 9.089 7.642 ( -3.753 0.000 -2.745) 4.649 7.678 ( -8.316 0.000 5.472) 9.955 7.764 ( -12.620 0.000 5.256) 13.670 8.166 ( -1.378 0.000 4.233) 4.451 8.252 ( -2.317 0.000 2.076) 3.111 8.326 ( 5.893 0.000 10.958) 12.441 8.401 ( -2.705 0.000 7.117) 7.613 8.512 ( -3.208 0.000 1.111) 3.395 8.628 ( -7.872 0.000 -6.982) 10.522 8.688 ( 3.186 0.000 1.908) 3.713 8.809 ( 1.451 0.000 8.224) 8.351 8.814 ( -0.360 0.000 2.826) 2.849 9.258 ( 4.790 0.000 -3.359) 5.850 9.308 ( 5.864 0.000 8.630) 10.434 9.599 ( 4.404 0.000 5.994) 7.438 9.680 ( -2.666 0.000 -2.985) 4.002 9.719 ( 16.090 0.000 14.650) 21.760 9.880 ( 1.054 0.000 7.712) 7.784 10.038 ( 1.121 0.000 5.693) 5.803 10.214 ( -2.041 0.000 -11.609) 11.787 10.392 ( 6.787 0.000 1.585) 6.969 10.461 ( -17.063 0.000 -21.769) 27.659 10.795 ( -10.996 0.000 -4.678) 11.950 10.826 ( -8.677 0.000 -5.774) 10.423 11.258 ( -4.448 0.000 6.688) 8.032 11.350 ( 5.851 0.000 15.916) 16.957 11.391 ( -2.371 0.000 -0.407) 2.406 11.659 ( 0.125 0.000 0.444) 0.461 11.924 ( 15.537 0.000 1.291) 15.591 12.154 ( 7.533 0.000 -7.312) 10.498 12.240 ( 1.244 0.000 -6.578) 6.694 12.326 ( 4.050 0.000 -3.870) 5.602 12.374 ( 8.897 0.000 -10.070) 13.437 12.408 ( -5.661 0.000 -8.250) 10.006 12.892 ( -10.760 0.000 -21.267) 23.834 12.987 ( 7.379 0.000 25.700) 26.738 13.105 ( 3.816 0.000 8.883) 9.668 13.313 ( 5.746 0.000 6.874) 8.959 13.865 ( 1.213 0.000 5.093) 5.236 14.352 ( 7.496 0.000 14.978) 16.749 14.901 ( -0.714 0.000 -1.920) 2.049 15.392 ( -1.453 0.000 11.665) 11.756 15.805 ( 1.677 0.000 0.710) 1.821 16.338 ( -30.776 0.000 34.554) 46.272 16.903 ( -7.053 0.000 -7.499) 10.295 17.019 ( -27.960 0.000 0.841) 27.973 18.333 ( -1.575 0.000 1.679) 2.302 18.763 ( 24.743 0.000 -14.699) 28.779 19.167 ( 16.772 0.000 0.288) 16.775 19.231 ( -4.063 0.000 -3.870) 5.611 19.429 ( 46.833 0.000 -36.761) 59.538 19.719 ( -15.031 0.000 -14.850) 21.129 21.358 ( -2.702 0.000 7.487) 7.959 21.512 ( -11.646 0.000 8.293) 14.297 ======================= Grid point 29 (13/50) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 5.997 0.000 -0.964) 6.074 1.406 ( 20.381 0.000 11.046) 23.182 1.480 ( 14.785 0.000 12.712) 19.498 1.998 ( 14.076 0.000 4.778) 14.865 2.212 ( 19.727 0.000 4.432) 20.219 2.367 ( -3.324 0.000 1.110) 3.505 2.395 ( 8.324 0.000 2.621) 8.727 2.452 ( 18.507 0.000 5.063) 19.187 2.470 ( -14.359 0.000 -0.453) 14.367 2.507 ( -6.144 0.000 0.076) 6.145 2.570 ( 6.042 0.000 3.998) 7.245 2.661 ( 1.453 0.000 -4.644) 4.866 2.796 ( 3.608 0.000 -2.939) 4.654 2.847 ( 9.884 0.000 0.265) 9.887 2.913 ( 2.401 0.000 -10.181) 10.461 2.918 ( -5.815 0.000 2.381) 6.283 2.991 ( -2.237 0.000 -1.464) 2.674 3.095 ( 0.650 0.000 -0.261) 0.700 3.267 ( -0.968 0.000 -0.489) 1.084 3.337 ( -3.844 0.000 -10.571) 11.249 3.407 ( -3.002 0.000 -7.245) 7.842 3.628 ( -3.796 0.000 0.615) 3.846 3.694 ( -2.418 0.000 4.527) 5.133 3.764 ( -4.886 0.000 -5.533) 7.382 4.196 ( -2.050 0.000 -3.180) 3.783 4.326 ( 2.814 0.000 -9.941) 10.332 4.418 ( -9.867 0.000 -0.130) 9.868 4.603 ( -6.305 0.000 -3.492) 7.207 4.743 ( -2.694 0.000 0.439) 2.730 4.941 ( -9.583 0.000 -2.974) 10.034 5.149 ( 13.560 0.000 4.511) 14.291 5.230 ( 6.736 0.000 -4.534) 8.120 5.316 ( 1.411 0.000 7.059) 7.199 5.444 ( 1.480 0.000 2.779) 3.149 5.582 ( 6.807 0.000 -5.301) 8.628 5.674 ( 4.031 0.000 -5.471) 6.796 5.698 ( 7.006 0.000 -7.544) 10.296 5.738 ( 12.672 0.000 0.271) 12.675 5.927 ( 8.637 0.000 1.406) 8.750 5.977 ( 7.458 0.000 -0.524) 7.477 6.092 ( 3.061 0.000 -4.444) 5.396 6.192 ( 6.365 0.000 1.952) 6.657 6.300 ( 4.654 0.000 2.869) 5.467 6.439 ( 2.413 0.000 4.219) 4.860 6.447 ( 4.450 0.000 0.542) 4.483 6.609 ( 10.807 0.000 4.618) 11.752 6.618 ( -8.133 0.000 5.030) 9.563 6.784 ( 0.661 0.000 5.795) 5.832 6.923 ( 10.145 0.000 6.835) 12.232 7.067 ( 11.300 0.000 13.609) 17.689 7.190 ( -2.806 0.000 1.135) 3.027 7.291 ( 11.227 0.000 2.964) 11.612 7.497 ( 10.863 0.000 -9.756) 14.600 7.532 ( -4.568 0.000 8.320) 9.491 7.541 ( -3.529 0.000 -0.907) 3.643 7.699 ( 5.687 0.000 -7.218) 9.189 7.718 ( 13.448 0.000 -2.323) 13.647 8.045 ( -16.613 0.000 -1.685) 16.698 8.182 ( 0.850 0.000 1.983) 2.157 8.235 ( -18.117 0.000 -8.595) 20.053 8.409 ( -5.069 0.000 -2.342) 5.584 8.539 ( 14.058 0.000 7.556) 15.960 8.569 ( 9.773 0.000 8.801) 13.152 8.737 ( -3.926 0.000 2.940) 4.905 8.756 ( 4.671 0.000 -2.429) 5.265 8.929 ( 6.356 0.000 5.767) 8.583 9.240 ( -5.856 0.000 0.710) 5.899 9.397 ( 6.505 0.000 -2.763) 7.068 9.582 ( -6.520 0.000 -0.959) 6.590 9.618 ( -1.398 0.000 -8.090) 8.210 9.863 ( -19.469 0.000 -18.838) 27.090 9.919 ( -10.576 0.000 -11.499) 15.622 10.054 ( -6.681 0.000 -7.342) 9.927 10.091 ( 5.236 0.000 4.907) 7.176 10.132 ( 6.115 0.000 -2.621) 6.653 10.527 ( -13.146 0.000 2.586) 13.398 10.540 ( -17.556 0.000 -0.231) 17.558 10.753 ( 18.390 0.000 15.924) 24.326 11.294 ( -4.025 0.000 3.526) 5.351 11.308 ( 8.036 0.000 5.831) 9.929 11.489 ( -16.939 0.000 -5.623) 17.848 11.662 ( 22.409 0.000 20.309) 30.243 12.173 ( 0.597 0.000 -10.925) 10.941 12.207 ( -0.050 0.000 -9.814) 9.815 12.260 ( 1.286 0.000 -5.371) 5.523 12.350 ( 1.698 0.000 -5.619) 5.870 12.421 ( 0.626 0.000 -10.065) 10.084 12.542 ( 13.924 0.000 2.947) 14.232 12.782 ( 3.198 0.000 -0.518) 3.239 13.154 ( -0.199 0.000 10.928) 10.930 13.371 ( 28.195 0.000 23.115) 36.459 13.397 ( 1.281 0.000 6.958) 7.075 13.892 ( 0.081 0.000 5.192) 5.193 14.614 ( 15.565 0.000 10.941) 19.026 14.869 ( -2.645 0.000 -1.063) 2.851 15.358 ( -1.819 0.000 8.578) 8.768 15.865 ( 4.126 0.000 -0.116) 4.127 16.050 ( -3.200 0.000 16.816) 17.118 16.583 ( -14.819 0.000 1.337) 14.880 16.699 ( -11.655 0.000 -6.182) 13.193 18.297 ( -1.100 0.000 1.081) 1.543 18.806 ( -7.319 0.000 -8.828) 11.467 19.114 ( -6.594 0.000 -6.491) 9.253 19.345 ( -18.023 0.000 -10.634) 20.927 19.842 ( 33.482 0.000 -7.119) 34.231 20.116 ( 23.698 0.000 -18.750) 30.219 21.272 ( -5.551 0.000 4.646) 7.239 21.309 ( -8.267 0.000 4.905) 9.613 ======================= Grid point 30 (14/50) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 14.862 0.000 -2.187) 15.022 1.717 ( 8.888 0.000 4.956) 10.177 1.872 ( 17.112 0.000 12.468) 21.173 2.149 ( -14.469 0.000 -0.290) 14.472 2.211 ( -12.417 0.000 -2.893) 12.750 2.295 ( 13.136 0.000 0.750) 13.158 2.383 ( -5.424 0.000 5.170) 7.493 2.393 ( 9.643 0.000 2.518) 9.966 2.552 ( 2.133 0.000 -3.792) 4.351 2.652 ( 15.296 0.000 1.528) 15.372 2.688 ( 1.366 0.000 -3.637) 3.886 2.750 ( -5.685 0.000 -3.200) 6.524 2.847 ( -5.590 0.000 -1.129) 5.703 2.897 ( 4.989 0.000 0.444) 5.009 2.987 ( -0.165 0.000 -4.170) 4.174 3.065 ( 6.886 0.000 3.661) 7.799 3.145 ( 2.754 0.000 -1.663) 3.217 3.162 ( 18.673 0.000 6.940) 19.921 3.207 ( -1.362 0.000 0.216) 1.379 3.231 ( -5.707 0.000 -9.200) 10.826 3.392 ( 2.691 0.000 -4.739) 5.450 3.515 ( -5.483 0.000 0.976) 5.569 3.615 ( -5.142 0.000 3.921) 6.466 3.643 ( -6.314 0.000 -4.500) 7.753 4.188 ( 1.829 0.000 -1.602) 2.431 4.240 ( -6.047 0.000 -0.777) 6.097 4.289 ( -3.905 0.000 -1.643) 4.236 4.483 ( -5.206 0.000 -2.128) 5.624 4.665 ( -3.534 0.000 -0.648) 3.593 4.748 ( -7.747 0.000 -2.854) 8.255 5.349 ( 4.782 0.000 -3.428) 5.884 5.360 ( 4.451 0.000 -0.121) 4.453 5.464 ( -0.178 0.000 0.452) 0.486 5.510 ( 10.760 0.000 0.822) 10.791 5.650 ( 1.461 0.000 -2.518) 2.911 5.729 ( 6.804 0.000 -0.974) 6.874 5.857 ( 7.498 0.000 -8.076) 11.020 6.017 ( 5.538 0.000 3.030) 6.313 6.056 ( -0.436 0.000 -5.873) 5.889 6.131 ( 14.481 0.000 -4.468) 15.154 6.202 ( 7.043 0.000 -2.701) 7.543 6.302 ( 4.399 0.000 1.464) 4.636 6.397 ( 3.387 0.000 0.835) 3.488 6.459 ( -1.145 0.000 6.365) 6.467 6.499 ( 0.021 0.000 1.745) 1.745 6.577 ( 5.005 0.000 -3.222) 5.952 6.746 ( 3.633 0.000 4.711) 5.949 6.891 ( 7.644 0.000 14.611) 16.490 7.073 ( 0.699 0.000 -1.468) 1.626 7.101 ( -3.564 0.000 0.775) 3.647 7.241 ( 4.554 0.000 13.378) 14.132 7.295 ( -4.589 0.000 9.946) 10.953 7.336 ( -21.903 0.000 -1.805) 21.977 7.600 ( 4.376 0.000 -0.318) 4.388 7.716 ( -14.612 0.000 -3.643) 15.059 7.741 ( 15.943 0.000 2.327) 16.112 7.936 ( -3.664 0.000 -8.612) 9.359 7.994 ( 18.528 0.000 -15.626) 24.237 8.054 ( 18.354 0.000 -8.834) 20.369 8.154 ( -3.306 0.000 3.800) 5.037 8.372 ( 3.555 0.000 -4.698) 5.891 8.581 ( -6.592 0.000 -4.506) 7.985 8.780 ( 2.871 0.000 -4.508) 5.344 8.928 ( 17.633 0.000 10.356) 20.449 8.981 ( 16.621 0.000 3.048) 16.898 9.051 ( 1.329 0.000 -3.044) 3.322 9.094 ( -8.278 0.000 -3.363) 8.935 9.329 ( -16.203 0.000 -15.928) 22.721 9.424 ( -8.055 0.000 3.077) 8.623 9.425 ( -19.068 0.000 -13.592) 23.416 9.540 ( 5.617 0.000 -3.492) 6.613 9.653 ( -2.399 0.000 -10.285) 10.561 10.014 ( -13.361 0.000 5.937) 14.620 10.052 ( -19.436 0.000 2.722) 19.626 10.223 ( 1.397 0.000 -3.060) 3.364 10.309 ( -4.378 0.000 -0.715) 4.436 10.311 ( 11.078 0.000 3.142) 11.515 11.042 ( 9.349 0.000 16.563) 19.019 11.056 ( -20.691 0.000 -4.561) 21.188 11.232 ( -2.080 0.000 9.120) 9.354 11.570 ( 14.710 0.000 6.503) 16.084 12.116 ( -6.538 0.000 -4.904) 8.173 12.195 ( 11.803 0.000 -1.790) 11.938 12.216 ( -2.140 0.000 -3.957) 4.498 12.234 ( 14.795 0.000 5.436) 15.762 12.314 ( -4.037 0.000 -9.462) 10.287 12.369 ( -2.767 0.000 -7.670) 8.154 12.859 ( 13.544 0.000 4.757) 14.356 13.055 ( -9.613 0.000 13.004) 16.171 13.086 ( 18.753 0.000 2.243) 18.886 13.371 ( -1.863 0.000 9.439) 9.621 13.825 ( -7.133 0.000 5.170) 8.810 14.015 ( 28.820 0.000 10.873) 30.803 14.767 ( -7.649 0.000 0.394) 7.659 14.938 ( 13.859 0.000 5.934) 15.076 15.302 ( -3.879 0.000 5.679) 6.877 15.987 ( 7.459 0.000 -1.302) 7.572 16.067 ( 3.504 0.000 7.613) 8.381 16.337 ( -9.229 0.000 1.808) 9.405 16.435 ( -12.737 0.000 -4.478) 13.501 18.311 ( 2.813 0.000 -1.709) 3.292 18.614 ( -9.830 0.000 -8.028) 12.692 18.976 ( -5.642 0.000 -8.249) 9.994 19.030 ( -10.619 0.000 -8.239) 13.440 20.446 ( 23.549 0.000 -5.603) 24.207 20.545 ( 17.763 0.000 -8.062) 19.507 21.116 ( -9.474 0.000 1.303) 9.563 21.124 ( -9.834 0.000 0.775) 9.865 ======================= Grid point 31 (15/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( -9.623 0.000 1.386) 9.723 1.889 ( 9.623 0.000 1.386) 9.723 1.926 ( -13.209 0.000 -1.348) 13.278 1.926 ( 13.209 0.000 -1.348) 13.278 2.201 ( -11.551 0.000 7.348) 13.690 2.201 ( 11.551 0.000 7.348) 13.690 2.530 ( -6.914 0.000 -2.230) 7.265 2.530 ( 6.914 0.000 -2.230) 7.265 2.629 ( -5.319 0.000 -3.799) 6.537 2.629 ( 5.319 0.000 -3.799) 6.537 2.677 ( -8.350 0.000 1.699) 8.521 2.677 ( 8.350 0.000 1.699) 8.521 2.957 ( -6.813 0.000 0.247) 6.817 2.957 ( 6.813 0.000 0.247) 6.817 3.006 ( -5.701 0.000 1.501) 5.895 3.006 ( 5.701 0.000 1.501) 5.895 3.141 ( -0.480 0.000 -6.616) 6.633 3.141 ( 0.480 0.000 -6.616) 6.633 3.308 ( -3.599 0.000 3.679) 5.147 3.308 ( 3.599 0.000 3.679) 5.147 3.500 ( -6.689 0.000 -4.070) 7.830 3.500 ( 6.689 0.000 -4.070) 7.830 3.500 ( -4.331 0.000 2.316) 4.912 3.500 ( 4.331 0.000 2.316) 4.912 4.184 ( -0.947 0.000 -0.094) 0.952 4.184 ( 0.947 0.000 -0.094) 0.952 4.349 ( -7.649 0.000 -0.967) 7.710 4.349 ( 7.649 0.000 -0.967) 7.710 4.641 ( -1.955 0.000 -1.916) 2.737 4.641 ( 1.955 0.000 -1.916) 2.737 5.431 ( -2.844 0.000 -1.362) 3.153 5.431 ( 2.844 0.000 -1.362) 3.153 5.472 ( -5.865 0.000 -5.402) 7.974 5.472 ( 5.865 0.000 -5.402) 7.974 5.771 ( -6.425 0.000 4.700) 7.961 5.771 ( 6.425 0.000 4.700) 7.961 5.994 ( -5.046 0.000 -7.595) 9.118 5.994 ( 5.046 0.000 -7.595) 9.118 6.211 ( -10.211 0.000 1.844) 10.376 6.211 ( 10.211 0.000 1.844) 10.376 6.330 ( -3.737 0.000 0.011) 3.737 6.330 ( 3.737 0.000 0.011) 3.737 6.445 ( -3.234 0.000 -0.879) 3.351 6.445 ( 3.234 0.000 -0.879) 3.351 6.623 ( -11.844 0.000 -2.633) 12.133 6.623 ( 11.844 0.000 -2.633) 12.133 6.868 ( -6.571 0.000 7.714) 10.133 6.868 ( 6.571 0.000 7.714) 10.133 6.943 ( -3.554 0.000 -4.867) 6.026 6.943 ( 3.554 0.000 -4.867) 6.026 7.175 ( -6.852 0.000 9.293) 11.546 7.175 ( 6.852 0.000 9.293) 11.546 7.433 ( -10.372 0.000 7.901) 13.039 7.433 ( 10.372 0.000 7.901) 13.039 7.770 ( -8.837 0.000 -6.043) 10.706 7.770 ( 8.837 0.000 -6.043) 10.706 8.019 ( -9.448 0.000 3.313) 10.012 8.019 ( 9.448 0.000 3.313) 10.012 8.390 ( -10.214 0.000 -9.223) 13.761 8.390 ( 10.214 0.000 -9.223) 13.761 8.515 ( -23.259 0.000 -15.821) 28.130 8.515 ( 23.259 0.000 -15.821) 28.130 8.671 ( -23.158 0.000 -16.772) 28.594 8.671 ( 23.158 0.000 -16.772) 28.594 9.030 ( -3.986 0.000 -2.474) 4.691 9.030 ( 3.986 0.000 -2.474) 4.691 9.241 ( -9.818 0.000 7.203) 12.177 9.241 ( 9.818 0.000 7.203) 12.177 9.501 ( -16.100 0.000 -2.215) 16.252 9.501 ( 16.100 0.000 -2.215) 16.252 9.569 ( -22.142 0.000 6.085) 22.963 9.569 ( 22.142 0.000 6.085) 22.963 9.683 ( -9.750 0.000 -0.254) 9.754 9.683 ( 9.750 0.000 -0.254) 9.754 10.258 ( -1.949 0.000 -2.582) 3.235 10.258 ( 1.949 0.000 -2.582) 3.235 10.645 ( -18.006 0.000 -0.802) 18.024 10.645 ( 18.006 0.000 -0.802) 18.024 11.177 ( -3.886 0.000 13.782) 14.320 11.177 ( 3.886 0.000 13.782) 14.320 11.885 ( -13.975 0.000 4.678) 14.737 11.885 ( 13.975 0.000 4.678) 14.737 12.231 ( -2.925 0.000 -9.981) 10.401 12.231 ( 2.925 0.000 -9.981) 10.401 12.262 ( -3.691 0.000 -11.414) 11.996 12.262 ( 3.691 0.000 -11.414) 11.996 12.741 ( -19.880 0.000 14.931) 24.863 12.741 ( 19.880 0.000 14.931) 24.863 13.123 ( -10.169 0.000 4.665) 11.188 13.123 ( 10.169 0.000 4.665) 11.188 13.581 ( -15.428 0.000 6.240) 16.642 13.581 ( 15.428 0.000 6.240) 16.642 14.510 ( -17.447 0.000 3.512) 17.797 14.510 ( 17.447 0.000 3.512) 17.797 15.176 ( -8.427 0.000 4.403) 9.508 15.176 ( 8.427 0.000 4.403) 9.508 16.174 ( -6.361 0.000 3.486) 7.253 16.174 ( 6.361 0.000 3.486) 7.253 16.181 ( -10.836 0.000 -2.777) 11.186 16.181 ( 10.836 0.000 -2.777) 11.186 18.423 ( -7.598 0.000 -5.535) 9.400 18.423 ( 7.598 0.000 -5.535) 9.400 18.913 ( -0.631 0.000 -8.211) 8.236 18.913 ( 0.631 0.000 -8.211) 8.236 20.849 ( -11.213 0.000 -2.787) 11.555 20.849 ( 11.213 0.000 -2.787) 11.555 20.883 ( -9.394 0.000 -2.198) 9.647 20.883 ( 9.394 0.000 -2.198) 9.647 ======================= Grid point 36 (16/50) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.000 18.387 15.726) 24.194 0.904 ( 0.000 21.350 19.623) 28.999 1.256 ( 0.000 -24.875 1.330) 24.911 1.332 ( 0.000 -17.414 11.987) 21.140 1.648 ( 0.000 31.577 35.737) 47.689 2.040 ( 0.000 0.505 0.179) 0.536 2.426 ( 0.000 4.733 1.425) 4.943 2.477 ( 0.000 1.853 -1.924) 2.671 2.593 ( 0.000 -2.349 2.569) 3.481 2.601 ( 0.000 0.368 -3.428) 3.448 2.639 ( 0.000 -1.073 -2.434) 2.659 2.658 ( 0.000 -6.740 -7.862) 10.356 2.690 ( 0.000 -4.359 -3.293) 5.463 2.745 ( 0.000 -14.073 9.193) 16.809 2.863 ( 0.000 0.581 -0.390) 0.700 2.874 ( 0.000 -0.403 -0.056) 0.407 3.132 ( 0.000 3.743 -1.193) 3.928 3.197 ( 0.000 3.209 -3.360) 4.646 3.219 ( 0.000 1.097 -2.674) 2.890 3.342 ( 0.000 -5.532 -7.329) 9.183 3.477 ( 0.000 -1.008 -8.687) 8.745 3.493 ( 0.000 -4.308 -3.527) 5.568 3.780 ( 0.000 1.919 -4.028) 4.462 3.815 ( 0.000 -1.305 -7.595) 7.706 4.123 ( 0.000 9.621 -2.391) 9.914 4.274 ( 0.000 -6.308 -7.566) 9.851 4.730 ( 0.000 -0.412 -2.037) 2.078 4.759 ( 0.000 0.469 -3.978) 4.005 4.934 ( 0.000 4.095 -1.003) 4.216 4.938 ( 0.000 4.749 2.415) 5.328 4.985 ( 0.000 8.286 3.441) 8.972 5.156 ( 0.000 3.952 0.126) 3.954 5.168 ( 0.000 0.449 0.816) 0.931 5.302 ( 0.000 -12.650 5.793) 13.914 5.326 ( 0.000 -4.511 4.843) 6.618 5.358 ( 0.000 -8.071 1.653) 8.238 5.547 ( 0.000 8.869 -3.805) 9.651 5.609 ( 0.000 6.594 2.152) 6.936 5.687 ( 0.000 0.943 8.147) 8.202 5.849 ( 0.000 -16.064 -0.121) 16.064 5.974 ( 0.000 4.439 -0.599) 4.479 6.082 ( 0.000 -0.903 -3.211) 3.336 6.234 ( 0.000 6.361 2.722) 6.919 6.323 ( 0.000 8.382 -2.825) 8.845 6.433 ( 0.000 2.281 -3.594) 4.256 6.456 ( 0.000 5.174 1.717) 5.451 6.606 ( 0.000 1.160 -7.429) 7.519 6.611 ( 0.000 -5.240 4.410) 6.849 6.731 ( 0.000 5.421 3.689) 6.557 6.796 ( 0.000 -2.521 3.622) 4.412 7.069 ( 0.000 -0.792 -6.079) 6.131 7.109 ( 0.000 -8.672 -6.242) 10.685 7.342 ( 0.000 0.173 -0.056) 0.182 7.370 ( 0.000 -0.445 -5.066) 5.085 7.693 ( 0.000 -0.812 4.427) 4.501 7.717 ( 0.000 -4.527 -0.139) 4.529 8.109 ( 0.000 3.453 8.083) 8.789 8.128 ( 0.000 0.194 9.752) 9.753 8.365 ( 0.000 5.287 1.946) 5.633 8.455 ( 0.000 -2.156 8.815) 9.075 8.478 ( 0.000 0.386 9.216) 9.224 8.485 ( 0.000 -0.229 7.930) 7.933 8.557 ( 0.000 1.674 -2.897) 3.346 8.616 ( 0.000 -4.509 6.614) 8.004 8.690 ( 0.000 2.454 4.484) 5.111 8.800 ( 0.000 -6.530 1.578) 6.718 9.154 ( 0.000 7.221 43.323) 43.920 9.304 ( 0.000 0.651 17.129) 17.142 9.400 ( 0.000 -4.229 23.726) 24.100 9.574 ( 0.000 -9.711 -0.628) 9.732 9.594 ( 0.000 4.928 8.241) 9.602 9.755 ( 0.000 -9.088 4.010) 9.933 10.093 ( 0.000 3.937 3.150) 5.042 10.128 ( 0.000 0.561 1.600) 1.696 10.477 ( 0.000 5.808 -12.351) 13.648 10.606 ( 0.000 -5.589 -17.104) 17.994 10.911 ( 0.000 0.223 -9.487) 9.489 10.919 ( 0.000 -0.633 -9.396) 9.417 11.285 ( 0.000 -0.018 9.916) 9.916 11.298 ( 0.000 -1.772 4.645) 4.971 11.615 ( 0.000 1.177 1.538) 1.936 11.635 ( 0.000 -0.211 1.353) 1.369 12.004 ( 0.000 1.506 -4.123) 4.389 12.006 ( 0.000 0.164 -1.775) 1.783 12.196 ( 0.000 24.598 -25.178) 35.200 12.300 ( 0.000 -0.148 -2.511) 2.516 12.308 ( 0.000 1.535 -3.898) 4.189 12.528 ( 0.000 0.796 -14.721) 14.742 12.727 ( 0.000 -8.524 -1.363) 8.632 12.846 ( 0.000 -12.526 7.150) 14.423 13.242 ( 0.000 10.796 0.712) 10.820 13.353 ( 0.000 2.755 11.545) 11.869 13.836 ( 0.000 -1.114 2.943) 3.147 13.959 ( 0.000 -16.954 10.885) 20.148 15.081 ( 0.000 12.134 1.394) 12.214 15.316 ( 0.000 -9.156 8.679) 12.616 15.816 ( 0.000 4.322 6.561) 7.857 16.075 ( 0.000 -26.331 20.618) 33.443 17.660 ( 0.000 0.003 -0.011) 0.011 17.660 ( 0.000 0.002 -0.009) 0.009 18.074 ( 0.000 4.958 -10.335) 11.463 18.177 ( 0.000 -3.583 -10.024) 10.645 19.149 ( 0.000 3.547 -0.158) 3.551 19.167 ( 0.000 21.396 -18.490) 28.278 19.296 ( 0.000 18.598 -17.836) 25.768 19.763 ( 0.000 -13.428 -22.278) 26.012 21.428 ( 0.000 4.058 9.854) 10.657 21.561 ( 0.000 -9.076 9.588) 13.202 ======================= Grid point 37 (17/50) ======================= q-point: ( 0.12 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 15.783 7.140 14.219) 22.411 1.187 ( 16.380 12.254 15.461) 25.642 1.258 ( 3.852 -17.552 1.349) 18.020 1.548 ( 14.488 -15.696 10.844) 23.955 1.942 ( 24.232 20.423 22.788) 39.034 2.036 ( 4.674 9.384 4.314) 11.336 2.448 ( 1.497 6.027 -4.937) 7.933 2.472 ( -0.433 0.915 2.251) 2.468 2.573 ( 0.085 0.987 -1.662) 1.935 2.603 ( -0.771 -1.841 -2.879) 3.503 2.672 ( 3.433 0.954 -1.608) 3.909 2.688 ( -1.252 -3.429 -0.735) 3.724 2.736 ( 0.194 -3.381 -5.373) 6.351 2.769 ( -5.793 -0.484 -1.417) 5.983 2.777 ( -2.874 -2.140 -0.787) 3.668 2.809 ( 4.531 -14.558 8.725) 17.567 3.128 ( -0.737 4.128 -1.166) 4.353 3.180 ( -1.606 6.002 -4.011) 7.395 3.226 ( 0.450 -1.424 -1.228) 1.933 3.346 ( -0.347 -5.070 -8.689) 10.066 3.453 ( -2.147 -0.210 -8.344) 8.618 3.522 ( 0.648 -8.569 -3.407) 9.244 3.757 ( -1.818 2.441 -3.463) 4.611 3.808 ( -1.178 -2.356 -6.506) 7.019 4.171 ( 4.305 3.295 -4.592) 7.104 4.236 ( -2.488 -3.300 -5.540) 6.911 4.608 ( -7.704 2.269 -3.034) 8.586 4.690 ( -7.165 -4.005 -3.727) 9.015 4.906 ( -0.620 11.106 3.493) 11.659 5.036 ( 0.098 1.772 3.521) 3.943 5.083 ( 6.125 1.512 0.054) 6.309 5.126 ( -2.169 0.108 1.276) 2.519 5.219 ( 8.519 -1.505 -0.119) 8.652 5.269 ( 4.592 -7.017 -0.601) 8.408 5.446 ( 4.622 -2.024 2.103) 5.467 5.463 ( 8.224 -4.367 -1.111) 9.378 5.611 ( 4.629 5.678 -4.275) 8.482 5.693 ( 5.295 3.920 -1.574) 6.774 5.729 ( 5.060 4.316 5.451) 8.599 5.973 ( 6.810 -12.662 1.139) 14.423 6.021 ( 5.146 6.234 1.589) 8.239 6.129 ( 3.736 0.522 -4.809) 6.112 6.227 ( -1.491 8.716 -0.691) 8.870 6.344 ( 4.240 7.106 2.593) 8.672 6.433 ( -1.970 -0.901 -0.526) 2.230 6.476 ( 3.815 -2.238 3.506) 5.644 6.617 ( 2.717 -1.642 2.526) 4.057 6.653 ( 3.263 -3.874 2.847) 5.811 6.763 ( 3.720 2.496 6.329) 7.754 6.863 ( 3.768 -4.634 4.609) 7.545 7.085 ( 5.020 2.564 -1.696) 5.886 7.148 ( 3.028 -4.586 -3.816) 6.691 7.390 ( 2.603 0.654 -2.480) 3.654 7.404 ( 5.561 -2.661 -0.275) 6.171 7.622 ( -3.535 -0.029 2.110) 4.116 7.646 ( -4.271 -1.836 5.953) 7.553 7.926 ( -9.405 9.365 3.457) 13.715 8.085 ( -4.477 -6.188 3.573) 8.432 8.299 ( 0.828 2.274 7.500) 7.881 8.329 ( 4.114 -0.534 11.428) 12.158 8.437 ( -3.876 4.427 1.192) 6.004 8.556 ( -6.323 -5.857 -4.029) 9.514 8.569 ( -2.295 5.035 0.586) 5.564 8.674 ( -0.223 -3.326 0.323) 3.349 8.776 ( 0.553 -0.971 4.822) 4.950 8.790 ( 3.862 -1.360 6.925) 8.045 9.358 ( 1.928 7.943 -1.458) 8.303 9.418 ( 6.344 9.259 7.909) 13.731 9.540 ( 0.713 -6.823 1.422) 7.006 9.626 ( 13.198 -4.945 12.990) 19.167 9.705 ( 11.615 -1.334 12.149) 16.861 9.724 ( 3.577 -7.008 9.004) 11.957 10.154 ( 5.862 7.075 6.355) 11.172 10.245 ( 4.922 0.025 -2.180) 5.383 10.379 ( -5.845 0.907 -9.845) 11.486 10.442 ( -13.511 -2.726 -19.214) 23.646 10.792 ( -10.528 0.137 -4.623) 11.499 10.809 ( -9.117 -1.295 -4.985) 10.471 11.300 ( 1.224 1.552 5.713) 6.046 11.330 ( 5.054 -1.593 12.335) 13.426 11.513 ( -10.727 8.992 -3.796) 14.503 11.635 ( -3.042 -2.935 -0.182) 4.231 12.001 ( 9.870 6.779 -3.861) 12.581 12.120 ( 6.826 -3.605 -7.710) 10.910 12.257 ( -0.118 1.613 -5.887) 6.105 12.298 ( 0.619 -2.022 -4.854) 5.295 12.414 ( 7.057 3.887 -12.192) 14.613 12.480 ( -2.257 2.439 -14.232) 14.615 12.705 ( -0.983 -3.462 3.616) 5.102 12.874 ( 2.244 -14.043 8.162) 16.397 13.281 ( 6.751 17.001 12.771) 22.310 13.461 ( 8.967 4.358 9.258) 13.605 13.829 ( 0.346 -2.070 6.517) 6.846 13.997 ( 5.770 -21.834 15.981) 27.666 15.057 ( -1.938 11.519 2.015) 11.854 15.289 ( -2.049 -9.532 7.999) 12.611 15.828 ( 1.378 3.292 5.422) 6.492 15.997 ( -4.417 -15.045 18.208) 24.029 17.017 ( -24.510 2.812 -0.067) 24.670 17.029 ( -27.339 0.602 0.932) 27.361 18.714 ( 9.018 18.840 -4.240) 21.313 18.826 ( 25.929 4.209 -11.659) 28.740 19.137 ( 0.118 -2.137 -6.158) 6.520 19.175 ( 3.341 -2.684 -1.379) 4.502 19.486 ( 23.955 4.988 -28.775) 37.773 19.632 ( -7.986 -7.631 -19.524) 22.432 21.384 ( -3.733 2.498 8.222) 9.369 21.456 ( -7.489 -4.138 9.115) 12.502 ======================= Grid point 38 (18/50) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 18.119 -3.399 7.408) 19.868 1.343 ( 10.180 -4.903 0.429) 11.308 1.602 ( 18.745 11.042 14.552) 26.173 1.858 ( 14.896 -11.948 9.315) 21.247 2.255 ( 13.067 3.455 3.422) 13.943 2.319 ( 4.948 -2.567 2.806) 6.241 2.472 ( -9.333 1.930 -1.034) 9.586 2.482 ( -5.960 3.488 -1.757) 7.126 2.489 ( -11.305 -0.164 -1.358) 11.387 2.588 ( 0.430 -0.964 -2.972) 3.154 2.608 ( 3.356 1.227 -3.027) 4.683 2.664 ( 13.401 4.915 3.050) 14.596 2.752 ( 9.097 3.789 3.927) 10.608 2.853 ( 9.020 0.946 -0.457) 9.081 2.887 ( 3.000 -3.817 1.403) 5.053 2.901 ( 5.297 -2.689 -3.681) 6.989 3.098 ( -1.695 5.834 -1.381) 6.231 3.149 ( -0.287 6.261 -1.999) 6.578 3.223 ( -1.107 -2.247 -0.394) 2.536 3.314 ( -3.043 -2.644 -9.045) 9.903 3.399 ( -2.264 0.565 -6.172) 6.599 3.533 ( 1.309 -10.904 1.772) 11.124 3.698 ( -4.186 2.651 -1.629) 5.215 3.748 ( -4.587 -1.750 -4.701) 6.797 4.193 ( -1.330 0.770 -3.156) 3.510 4.255 ( 1.774 -5.059 -5.893) 7.967 4.420 ( -9.014 1.954 -0.550) 9.240 4.504 ( -9.312 -5.730 -1.668) 11.061 4.924 ( 1.377 12.158 0.719) 12.257 5.006 ( -4.221 4.416 -0.790) 6.160 5.115 ( 6.517 -2.234 4.137) 8.036 5.169 ( 3.497 -6.554 3.161) 8.073 5.406 ( 9.569 6.336 -1.889) 11.631 5.518 ( 9.159 0.937 -4.015) 10.044 5.528 ( 6.407 -1.725 -1.699) 6.849 5.624 ( 6.886 -4.856 -2.937) 8.923 5.665 ( -0.141 3.850 -5.328) 6.575 5.783 ( 2.296 -4.987 -8.177) 9.848 5.848 ( 5.838 5.413 0.820) 8.004 6.048 ( 1.426 -9.240 -1.119) 9.416 6.139 ( 4.487 10.419 0.988) 11.387 6.214 ( 6.319 1.555 0.701) 6.545 6.276 ( 3.305 0.295 1.929) 3.838 6.405 ( 0.027 -6.077 2.118) 6.436 6.471 ( 6.492 2.617 1.692) 7.201 6.530 ( 1.677 -3.765 1.497) 4.385 6.721 ( 8.578 5.889 9.723) 14.241 6.754 ( 3.005 -1.674 5.731) 6.684 6.858 ( 5.219 -0.659 3.185) 6.149 6.987 ( 9.081 -6.805 12.495) 16.879 7.250 ( 6.417 2.919 3.049) 7.681 7.286 ( 9.588 -0.688 2.402) 9.908 7.477 ( 2.275 1.043 -1.100) 2.734 7.546 ( 0.474 -3.930 3.815) 5.498 7.571 ( 7.573 4.019 -1.056) 8.638 7.648 ( 7.430 -2.948 -1.558) 8.144 7.831 ( -1.951 8.917 -7.707) 11.947 7.995 ( -10.196 -5.644 -4.492) 12.490 8.199 ( -5.900 2.327 -1.440) 6.504 8.243 ( -14.635 -0.856 -4.524) 15.343 8.456 ( 0.070 4.382 -0.792) 4.453 8.525 ( 11.714 -1.735 6.408) 13.464 8.570 ( 7.277 1.412 8.198) 11.053 8.655 ( -1.636 -5.872 3.056) 6.819 8.807 ( 3.904 3.553 0.993) 5.371 8.884 ( 5.292 -3.635 4.153) 7.646 9.315 ( -5.598 6.402 -1.136) 8.579 9.453 ( -3.203 -4.043 -3.693) 6.344 9.511 ( 2.625 5.530 -0.042) 6.121 9.698 ( 0.361 -6.729 0.147) 6.740 9.840 ( 1.166 5.682 -6.220) 8.505 9.912 ( -17.705 3.092 -19.326) 26.391 9.967 ( -19.197 -1.756 -18.968) 27.045 10.072 ( 3.844 -5.629 -5.994) 9.077 10.339 ( 4.038 12.853 8.069) 15.704 10.507 ( -14.558 -2.782 1.906) 14.943 10.542 ( -11.334 1.129 2.618) 11.687 10.647 ( 12.222 -8.623 12.181) 19.291 11.280 ( -9.523 2.636 0.083) 9.881 11.396 ( -15.358 -6.350 -4.002) 17.094 11.428 ( 10.448 6.210 9.255) 15.277 11.574 ( 17.809 -6.689 14.220) 23.751 12.181 ( 0.528 0.629 -10.484) 10.516 12.196 ( 0.407 -0.695 -10.108) 10.140 12.345 ( 7.305 3.282 -5.887) 9.939 12.377 ( 2.956 0.433 -7.255) 7.846 12.461 ( -0.865 7.073 -5.481) 8.990 12.554 ( 12.537 0.044 0.508) 12.547 12.738 ( 6.321 -0.568 7.502) 9.826 12.904 ( 0.105 -14.930 11.028) 18.562 13.596 ( 7.325 12.739 8.958) 17.210 13.643 ( 19.682 17.788 14.483) 30.225 13.848 ( 0.890 -1.049 7.750) 7.871 14.267 ( 18.721 -27.591 13.683) 36.041 15.006 ( -3.049 10.750 2.006) 11.353 15.241 ( -2.591 -10.349 5.745) 12.117 15.883 ( 3.948 2.157 3.219) 5.532 15.964 ( 1.348 -5.630 10.491) 11.982 16.603 ( -14.593 1.834 0.990) 14.741 16.653 ( -13.285 -2.954 -1.799) 13.728 18.644 ( -7.181 26.101 -3.483) 27.293 18.887 ( -6.857 6.830 -8.345) 12.779 19.041 ( -6.825 -6.671 -7.225) 11.970 19.140 ( -13.386 -18.169 -7.744) 23.860 19.923 ( 28.516 6.319 -10.692) 31.104 20.053 ( 25.012 -5.533 -16.009) 30.208 21.280 ( -6.082 0.776 4.727) 7.742 21.299 ( -7.399 -0.885 4.864) 8.899 ======================= Grid point 39 (19/50) ======================= q-point: ( 0.38 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 15.044 0.998 -0.321) 15.080 1.665 ( 12.447 -3.497 3.164) 13.310 1.971 ( 15.189 8.301 10.550) 20.271 2.161 ( -1.115 -5.064 4.710) 7.005 2.168 ( -2.004 -2.652 -0.638) 3.385 2.199 ( -10.301 -1.799 -1.818) 10.614 2.398 ( 3.239 2.796 2.274) 4.846 2.461 ( 1.799 4.390 3.193) 5.719 2.499 ( 4.968 -5.436 0.380) 7.374 2.587 ( -0.481 -5.469 -2.685) 6.111 2.700 ( 4.982 4.381 -2.263) 7.010 2.771 ( 2.083 -1.677 -1.386) 3.012 2.901 ( 0.790 6.514 -1.738) 6.788 2.958 ( 2.631 1.423 -2.563) 3.939 3.000 ( 0.653 0.729 -3.624) 3.754 3.038 ( 4.115 -2.691 1.808) 5.239 3.118 ( 4.900 0.666 -0.057) 4.946 3.176 ( 1.740 -2.882 -0.656) 3.430 3.216 ( 0.509 1.715 -0.486) 1.854 3.240 ( -0.353 0.011 -4.025) 4.040 3.416 ( 3.825 4.480 -0.894) 5.958 3.528 ( -3.168 -2.366 0.303) 3.966 3.580 ( -5.789 -0.332 2.185) 6.196 3.620 ( -7.032 -2.047 -3.321) 8.042 4.181 ( 0.263 0.834 -1.794) 1.996 4.225 ( -3.260 -2.058 -2.294) 4.486 4.265 ( -5.192 -0.188 -0.057) 5.196 4.331 ( -6.523 -6.574 -0.459) 9.273 4.942 ( 0.846 16.423 -2.073) 16.574 4.970 ( 1.078 18.845 -2.035) 18.985 5.257 ( 6.205 -8.510 0.758) 10.559 5.364 ( 12.030 -10.519 0.083) 15.981 5.536 ( -1.517 4.519 -1.819) 5.102 5.555 ( 1.073 4.565 -3.789) 6.029 5.627 ( 0.617 -1.433 0.274) 1.584 5.671 ( 2.330 1.740 -6.223) 6.868 5.743 ( 3.921 -4.896 -3.102) 6.998 5.920 ( 10.349 -11.904 -3.457) 16.148 5.966 ( 4.589 -2.007 1.064) 5.120 6.057 ( -0.301 -7.075 -0.198) 7.084 6.238 ( 3.661 3.889 -2.300) 5.815 6.314 ( 2.957 -1.862 1.502) 3.804 6.341 ( 2.541 2.529 0.709) 3.655 6.401 ( -0.954 -3.098 5.325) 6.233 6.592 ( 6.622 4.029 -2.045) 8.017 6.635 ( 7.367 -0.160 -3.735) 8.262 6.807 ( 4.931 4.161 3.179) 7.192 6.890 ( 4.658 -3.481 4.153) 7.146 6.993 ( 5.319 4.931 7.445) 10.394 7.157 ( 5.403 -6.372 11.977) 14.603 7.295 ( -2.555 8.648 5.271) 10.445 7.365 ( -6.007 7.867 2.792) 10.285 7.460 ( -13.184 7.611 0.811) 15.245 7.530 ( 0.527 -5.792 3.161) 6.619 7.610 ( 4.463 -9.433 4.700) 11.445 7.622 ( -16.747 -6.962 -2.764) 18.345 7.949 ( 15.463 1.132 -9.847) 18.368 7.976 ( 18.530 -1.381 -13.880) 23.193 8.156 ( 7.627 6.454 -9.304) 13.652 8.219 ( 2.125 2.036 -2.284) 3.725 8.386 ( -1.466 3.248 -3.007) 4.662 8.509 ( -5.907 -6.300 -3.413) 9.286 8.805 ( 5.152 2.796 -1.747) 6.117 8.886 ( 12.568 -3.969 5.262) 14.191 8.988 ( 13.597 0.502 2.472) 13.829 9.010 ( 5.540 -2.082 -0.987) 6.001 9.176 ( -6.811 6.609 -1.692) 9.640 9.304 ( -8.536 -4.351 -4.694) 10.669 9.396 ( -16.138 -0.231 -8.541) 18.261 9.412 ( -18.094 -1.029 -12.748) 22.158 9.642 ( 5.211 8.763 -4.433) 11.117 9.773 ( -2.112 4.658 -7.906) 9.416 9.933 ( 1.433 -2.125 -2.876) 3.852 10.052 ( -17.037 -2.171 0.594) 17.185 10.134 ( -15.192 -2.632 4.792) 16.146 10.169 ( -5.338 -7.097 -3.513) 9.550 10.572 ( 7.909 14.374 7.316) 17.964 10.867 ( 7.147 -13.356 11.685) 19.131 11.051 ( -14.177 -0.012 0.392) 14.182 11.120 ( -5.845 -6.527 5.050) 10.113 11.748 ( 16.983 13.245 9.529) 23.551 12.026 ( 21.613 -12.774 11.550) 27.635 12.172 ( -0.407 1.978 -11.512) 11.687 12.202 ( 1.077 -1.131 -11.192) 11.300 12.323 ( -4.633 2.583 -8.823) 10.295 12.349 ( -4.001 0.374 -8.192) 9.124 12.393 ( -6.247 11.578 5.758) 14.360 12.737 ( -5.835 -17.940 8.395) 20.648 12.985 ( 16.612 6.933 6.846) 19.259 13.098 ( 20.468 -3.360 6.711) 21.801 13.562 ( -6.368 12.003 7.629) 15.583 13.757 ( -6.981 -6.560 5.842) 11.220 14.226 ( 25.365 19.228 9.513) 33.220 14.676 ( 17.552 -20.150 6.028) 27.393 14.908 ( -6.599 10.094 2.561) 12.328 15.164 ( -5.224 -11.993 3.806) 13.624 15.997 ( 6.839 1.198 1.206) 7.047 16.036 ( 5.060 -2.341 5.082) 7.544 16.352 ( -9.887 1.442 1.184) 10.062 16.395 ( -11.390 -2.690 -1.509) 11.800 18.534 ( -2.179 17.942 -4.171) 18.549 18.713 ( -8.478 8.451 -8.170) 14.493 18.881 ( -7.759 -12.296 -7.594) 16.403 18.897 ( -7.151 -8.769 -7.818) 13.754 20.469 ( 22.099 2.129 -6.198) 23.050 20.519 ( 19.228 -2.295 -7.419) 20.737 21.118 ( -9.584 0.189 1.169) 9.657 21.122 ( -9.766 -0.195 0.904) 9.810 ======================= Grid point 40 (20/50) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -10.825 0.669 0.583) 10.861 1.895 ( 10.825 0.669 0.583) 10.861 1.914 ( -12.710 -1.010 -0.886) 12.781 1.914 ( 12.710 -1.010 -0.886) 12.781 2.267 ( -10.806 5.957 5.461) 13.494 2.267 ( 10.806 5.957 5.461) 13.494 2.416 ( -9.284 -7.894 0.676) 12.205 2.416 ( 9.284 -7.894 0.676) 12.205 2.656 ( -8.909 2.493 0.968) 9.302 2.656 ( 8.909 2.493 0.968) 9.302 2.702 ( -8.367 -0.808 0.097) 8.407 2.702 ( 8.367 -0.808 0.097) 8.407 2.958 ( -4.591 2.192 -2.719) 5.769 2.958 ( 4.591 2.192 -2.719) 5.769 3.011 ( -1.439 -1.514 -5.128) 5.537 3.011 ( 1.439 -1.514 -5.128) 5.537 3.188 ( -2.472 4.358 -0.753) 5.066 3.188 ( 2.472 4.358 -0.753) 5.066 3.278 ( -1.745 -3.299 2.922) 4.739 3.278 ( 1.745 -3.299 2.922) 4.739 3.475 ( -3.342 -0.469 -0.900) 3.493 3.475 ( 3.342 -0.469 -0.900) 3.493 3.492 ( -3.106 -1.321 0.112) 3.377 3.492 ( 3.106 -1.321 0.112) 3.377 4.183 ( -0.718 0.538 -0.292) 0.944 4.183 ( 0.718 0.538 -0.292) 0.944 4.235 ( -2.518 -5.000 -0.747) 5.648 4.235 ( 2.518 -5.000 -0.747) 5.648 4.979 ( -1.217 24.371 -3.321) 24.626 4.979 ( 1.217 24.371 -3.321) 24.626 5.393 ( -6.114 -9.674 -4.772) 12.399 5.393 ( 6.114 -9.674 -4.772) 12.399 5.530 ( -0.697 5.867 -1.159) 6.021 5.530 ( 0.697 5.867 -1.159) 6.021 5.693 ( -3.172 -11.096 -0.674) 11.560 5.693 ( 3.172 -11.096 -0.674) 11.560 5.896 ( -8.960 0.810 2.350) 9.298 5.896 ( 8.960 0.810 2.350) 9.298 6.064 ( -1.238 -9.943 0.209) 10.022 6.064 ( 1.238 -9.943 0.209) 10.022 6.317 ( -3.160 0.784 -1.946) 3.793 6.317 ( 3.160 0.784 -1.946) 3.793 6.368 ( -2.637 -2.374 1.640) 3.909 6.368 ( 2.637 -2.374 1.640) 3.909 6.797 ( -7.756 4.808 -3.831) 9.897 6.797 ( 7.756 4.808 -3.831) 9.897 6.877 ( -5.471 -4.110 -4.511) 8.196 6.877 ( 5.471 -4.110 -4.511) 8.196 7.011 ( -6.828 14.185 5.479) 16.669 7.011 ( 6.828 14.185 5.479) 16.669 7.261 ( -5.881 -3.551 4.205) 8.054 7.261 ( 5.881 -3.551 4.205) 8.054 7.398 ( -4.433 5.113 9.667) 11.800 7.398 ( 4.433 5.113 9.667) 11.800 7.612 ( -3.609 -11.039 2.411) 11.861 7.612 ( 3.609 -11.039 2.411) 11.861 8.158 ( -6.594 8.838 -3.919) 11.702 8.158 ( 6.594 8.838 -3.919) 11.702 8.313 ( -7.348 -6.102 -8.555) 12.822 8.313 ( 7.348 -6.102 -8.555) 12.822 8.565 ( -21.039 3.468 -15.544) 26.387 8.565 ( 21.039 3.468 -15.544) 26.387 8.635 ( -22.364 -3.054 -16.456) 27.933 8.635 ( 22.364 -3.054 -16.456) 27.933 9.080 ( -4.847 4.380 0.109) 6.534 9.080 ( 4.847 4.380 0.109) 6.534 9.181 ( -7.988 -4.809 4.748) 10.463 9.181 ( 7.988 -4.809 4.748) 10.463 9.525 ( -16.383 1.512 1.820) 16.553 9.525 ( 16.383 1.512 1.820) 16.553 9.553 ( -17.139 -1.210 4.905) 17.868 9.553 ( 17.139 -1.210 4.905) 17.868 9.810 ( -5.192 11.499 -3.298) 13.040 9.810 ( 5.192 11.499 -3.298) 13.040 10.089 ( -4.455 -13.614 -4.336) 14.966 10.089 ( 4.455 -13.614 -4.336) 14.966 10.768 ( -10.564 10.197 3.634) 15.125 10.768 ( 10.564 10.197 3.634) 15.125 11.012 ( -4.889 -12.447 9.732) 16.539 11.012 ( 4.889 -12.447 9.732) 16.539 12.078 ( -12.206 14.442 4.076) 19.344 12.078 ( 12.206 14.442 4.076) 19.344 12.237 ( -2.484 -1.316 -10.931) 11.287 12.237 ( 2.484 -1.316 -10.931) 11.287 12.262 ( -2.316 2.260 -6.830) 7.558 12.262 ( 2.316 2.260 -6.830) 7.558 12.487 ( -15.599 -17.091 12.128) 26.125 12.487 ( 15.599 -17.091 12.128) 26.125 13.325 ( -12.891 12.215 6.265) 18.832 13.325 ( 12.891 12.215 6.265) 18.832 13.518 ( -14.673 -6.255 6.259) 17.134 13.518 ( 14.673 -6.255 6.259) 17.134 14.664 ( -15.405 14.093 3.495) 21.170 14.664 ( 15.405 14.093 3.495) 21.170 14.998 ( -10.845 -15.478 3.801) 19.278 14.998 ( 10.845 -15.478 3.801) 19.278 16.168 ( -4.882 -0.222 1.408) 5.086 16.168 ( 4.883 -0.222 1.408) 5.086 16.173 ( -6.449 -0.540 0.555) 6.495 16.173 ( 6.449 -0.540 0.555) 6.495 18.564 ( -4.805 11.840 -6.493) 14.333 18.564 ( 4.805 11.840 -6.493) 14.333 18.807 ( -0.909 -9.836 -7.774) 12.570 18.807 ( 0.909 -9.836 -7.774) 12.570 20.857 ( -10.756 0.718 -2.618) 11.094 20.857 ( 10.756 0.718 -2.618) 11.094 20.874 ( -9.846 -0.788 -2.322) 10.147 20.874 ( 9.846 -0.788 -2.322) 10.147 ======================= Grid point 54 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 0.000 0.000 25.200) 25.200 1.228 ( 0.000 0.000 24.695) 24.695 1.460 ( 0.000 0.000 -10.746) 10.746 1.804 ( 0.000 0.000 14.845) 14.845 1.847 ( 0.000 0.000 6.321) 6.321 2.088 ( 0.000 0.000 31.789) 31.789 2.440 ( 0.000 0.000 3.518) 3.518 2.441 ( 0.000 0.000 -13.989) 13.989 2.489 ( 0.000 0.000 -5.770) 5.770 2.551 ( 0.000 0.000 7.552) 7.552 2.573 ( 0.000 0.000 -4.424) 4.424 2.668 ( 0.000 0.000 2.714) 2.714 2.772 ( 0.000 0.000 -0.547) 0.547 2.829 ( 0.000 0.000 -1.757) 1.757 2.867 ( 0.000 0.000 -0.344) 0.344 3.007 ( 0.000 0.000 -6.012) 6.012 3.008 ( 0.000 0.000 -2.220) 2.220 3.013 ( 0.000 0.000 -3.289) 3.289 3.118 ( 0.000 0.000 -11.608) 11.608 3.137 ( 0.000 0.000 -7.658) 7.658 3.306 ( 0.000 0.000 -6.860) 6.860 3.613 ( 0.000 0.000 -9.677) 9.677 3.684 ( 0.000 0.000 -4.664) 4.664 3.724 ( 0.000 0.000 -2.196) 2.196 3.999 ( 0.000 0.000 1.623) 1.623 4.164 ( 0.000 0.000 -8.215) 8.215 4.658 ( 0.000 0.000 -1.082) 1.082 4.691 ( 0.000 0.000 -9.139) 9.139 4.911 ( 0.000 0.000 -3.982) 3.982 4.936 ( 0.000 0.000 5.679) 5.679 4.943 ( 0.000 0.000 4.383) 4.383 5.140 ( 0.000 0.000 -1.743) 1.743 5.215 ( 0.000 0.000 5.917) 5.917 5.300 ( 0.000 0.000 -8.584) 8.584 5.337 ( 0.000 0.000 -6.755) 6.755 5.408 ( 0.000 0.000 -2.073) 2.073 5.445 ( 0.000 0.000 -2.997) 2.997 5.557 ( 0.000 0.000 8.420) 8.420 5.772 ( 0.000 0.000 0.818) 0.818 5.820 ( 0.000 0.000 -10.581) 10.581 5.982 ( 0.000 0.000 11.373) 11.373 6.011 ( 0.000 0.000 -1.366) 1.366 6.356 ( 0.000 0.000 8.882) 8.882 6.357 ( 0.000 0.000 5.865) 5.865 6.381 ( 0.000 0.000 4.959) 4.959 6.561 ( 0.000 0.000 10.804) 10.804 6.675 ( 0.000 0.000 -6.283) 6.283 6.847 ( 0.000 0.000 4.757) 4.757 6.868 ( 0.000 0.000 22.118) 22.118 6.912 ( 0.000 0.000 0.476) 0.476 6.963 ( 0.000 0.000 7.310) 7.310 7.168 ( 0.000 0.000 -9.541) 9.541 7.220 ( 0.000 0.000 4.492) 4.492 7.476 ( 0.000 0.000 5.529) 5.529 7.824 ( 0.000 0.000 -0.152) 0.152 7.855 ( 0.000 0.000 7.118) 7.118 7.956 ( 0.000 0.000 0.732) 0.732 8.368 ( 0.000 0.000 12.869) 12.869 8.396 ( 0.000 0.000 -1.694) 1.694 8.441 ( 0.000 0.000 -5.663) 5.663 8.619 ( 0.000 0.000 0.575) 0.575 8.642 ( 0.000 0.000 6.558) 6.558 8.728 ( 0.000 0.000 14.735) 14.735 8.783 ( 0.000 0.000 15.532) 15.532 8.797 ( 0.000 0.000 9.670) 9.670 8.934 ( 0.000 0.000 1.380) 1.380 9.123 ( 0.000 0.000 -3.154) 3.154 9.438 ( 0.000 0.000 4.810) 4.810 9.572 ( 0.000 0.000 -8.141) 8.141 9.663 ( 0.000 0.000 -3.985) 3.985 9.961 ( 0.000 0.000 7.400) 7.400 10.000 ( 0.000 0.000 -14.940) 14.940 10.097 ( 0.000 0.000 -33.463) 33.463 10.099 ( 0.000 0.000 14.226) 14.226 10.224 ( 0.000 0.000 -4.081) 4.081 10.358 ( 0.000 0.000 25.326) 25.326 10.637 ( 0.000 0.000 -16.072) 16.072 10.685 ( 0.000 0.000 -8.513) 8.513 11.398 ( 0.000 0.000 0.298) 0.298 11.501 ( 0.000 0.000 2.427) 2.427 11.633 ( 0.000 0.000 1.978) 1.978 11.764 ( 0.000 0.000 30.666) 30.666 11.870 ( 0.000 0.000 -20.874) 20.874 11.988 ( 0.000 0.000 14.335) 14.335 12.010 ( 0.000 0.000 -0.467) 0.467 12.098 ( 0.000 0.000 -13.844) 13.844 12.234 ( 0.000 0.000 -3.932) 3.932 12.240 ( 0.000 0.000 -3.271) 3.271 12.689 ( 0.000 0.000 -3.266) 3.266 13.204 ( 0.000 0.000 5.225) 5.225 13.435 ( 0.000 0.000 7.309) 7.309 13.523 ( 0.000 0.000 32.406) 32.406 13.855 ( 0.000 0.000 -2.732) 2.732 14.637 ( 0.000 0.000 21.823) 21.823 14.841 ( 0.000 0.000 -4.147) 4.147 15.626 ( 0.000 0.000 6.745) 6.745 15.831 ( 0.000 0.000 3.483) 3.483 16.754 ( 0.000 0.000 -13.287) 13.287 17.659 ( 0.000 0.000 -0.047) 0.047 17.659 ( 0.000 0.000 -0.032) 0.032 17.824 ( 0.000 0.000 -6.203) 6.203 17.856 ( 0.000 0.000 -1.238) 1.238 18.425 ( 0.000 0.000 3.694) 3.694 19.067 ( 0.000 0.000 -4.904) 4.904 19.194 ( 0.000 0.000 -5.122) 5.122 19.475 ( 0.000 0.000 -20.634) 20.634 21.561 ( 0.000 0.000 6.973) 6.973 21.716 ( 0.000 0.000 0.247) 0.247 ======================= Grid point 55 (22/50) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 12.359 0.000 20.064) 23.565 1.384 ( -4.562 0.000 -2.851) 5.380 1.442 ( 17.423 0.000 17.976) 25.033 1.902 ( 7.257 0.000 6.651) 9.844 1.990 ( 13.675 0.000 10.450) 17.211 2.274 ( 16.798 0.000 23.475) 28.866 2.400 ( -0.702 0.000 3.922) 3.984 2.433 ( -0.836 0.000 -9.755) 9.791 2.529 ( 3.968 0.000 -1.718) 4.324 2.587 ( -3.809 0.000 -1.493) 4.091 2.622 ( 1.616 0.000 -3.828) 4.155 2.635 ( 4.961 0.000 0.461) 4.983 2.716 ( -9.617 0.000 -2.085) 9.841 2.734 ( -6.474 0.000 2.952) 7.115 2.800 ( -1.096 0.000 1.266) 1.674 2.981 ( -0.655 0.000 -3.400) 3.462 2.982 ( -3.173 0.000 -4.536) 5.535 3.045 ( 1.588 0.000 -2.691) 3.125 3.125 ( 0.042 0.000 -10.897) 10.897 3.173 ( 2.614 0.000 -5.947) 6.496 3.289 ( -1.513 0.000 -7.043) 7.203 3.649 ( 1.347 0.000 -9.870) 9.961 3.666 ( -1.534 0.000 -3.619) 3.930 3.747 ( 1.574 0.000 -1.765) 2.365 4.034 ( 4.070 0.000 -1.673) 4.401 4.142 ( -1.328 0.000 -5.637) 5.792 4.532 ( -6.049 0.000 -5.122) 7.927 4.659 ( -4.082 0.000 -2.231) 4.652 4.826 ( -4.201 0.000 3.556) 5.504 5.030 ( -3.592 0.000 -3.515) 5.026 5.109 ( 2.413 0.000 2.779) 3.681 5.116 ( 10.393 0.000 -7.836) 13.016 5.171 ( 2.176 0.000 6.295) 6.661 5.349 ( 3.179 0.000 -5.134) 6.039 5.426 ( 2.166 0.000 -4.845) 5.307 5.440 ( 7.180 0.000 -6.848) 9.922 5.464 ( 1.127 0.000 -1.548) 1.915 5.640 ( 7.115 0.000 7.901) 10.632 5.844 ( 6.261 0.000 1.927) 6.551 5.875 ( 3.632 0.000 -10.445) 11.059 5.935 ( -2.163 0.000 7.957) 8.246 6.075 ( 6.163 0.000 0.040) 6.163 6.343 ( -0.415 0.000 5.444) 5.460 6.431 ( 3.719 0.000 3.077) 4.827 6.448 ( 4.621 0.000 6.417) 7.908 6.587 ( 3.505 0.000 12.204) 12.697 6.689 ( 0.239 0.000 -6.418) 6.423 6.849 ( 0.881 0.000 2.727) 2.866 6.880 ( 2.144 0.000 11.178) 11.382 7.046 ( 10.586 0.000 -1.104) 10.643 7.065 ( 10.418 0.000 11.552) 15.556 7.278 ( 5.456 0.000 8.779) 10.336 7.287 ( 10.828 0.000 -2.149) 11.040 7.579 ( 8.245 0.000 6.766) 10.666 7.631 ( -13.636 0.000 3.024) 13.968 7.832 ( -4.078 0.000 7.744) 8.753 7.873 ( -7.019 0.000 5.006) 8.621 8.192 ( -11.317 0.000 -4.470) 12.168 8.286 ( -7.230 0.000 7.367) 10.322 8.441 ( -6.613 0.000 -8.316) 10.624 8.529 ( -0.580 0.000 7.715) 7.737 8.531 ( -9.040 0.000 1.903) 9.238 8.642 ( -5.518 0.000 8.174) 9.862 8.815 ( 1.387 0.000 10.458) 10.549 8.893 ( -0.192 0.000 5.419) 5.423 8.965 ( 4.600 0.000 8.011) 9.238 9.180 ( 4.104 0.000 -3.523) 5.409 9.407 ( -3.517 0.000 1.466) 3.810 9.532 ( -1.667 0.000 -5.108) 5.373 9.620 ( -2.824 0.000 -3.512) 4.506 9.810 ( -17.111 0.000 -21.853) 27.755 9.866 ( -17.206 0.000 -27.942) 32.814 10.043 ( 4.569 0.000 6.176) 7.682 10.129 ( 0.436 0.000 10.304) 10.313 10.133 ( -0.127 0.000 2.048) 2.052 10.585 ( 1.933 0.000 -8.856) 9.064 10.601 ( -4.502 0.000 -14.919) 15.584 10.733 ( 14.389 0.000 19.548) 24.273 11.398 ( 0.217 0.000 2.523) 2.532 11.408 ( -2.996 0.000 7.008) 7.622 11.609 ( -10.468 0.000 -9.931) 14.429 11.836 ( 6.511 0.000 21.667) 22.624 11.850 ( 8.310 0.000 -8.072) 11.585 12.075 ( 4.412 0.000 5.623) 7.147 12.081 ( -0.438 0.000 -9.002) 9.012 12.208 ( 0.183 0.000 -4.043) 4.047 12.221 ( -0.778 0.000 -6.120) 6.169 12.268 ( 15.192 0.000 3.934) 15.693 12.726 ( 3.435 0.000 -0.215) 3.442 13.277 ( 5.817 0.000 6.308) 8.581 13.485 ( 4.105 0.000 7.412) 8.473 13.605 ( 8.281 0.000 31.500) 32.571 13.904 ( 3.785 0.000 -1.227) 3.979 14.703 ( 6.131 0.000 19.879) 20.803 14.842 ( -0.006 0.000 -3.765) 3.765 15.601 ( -2.249 0.000 7.091) 7.439 15.839 ( 0.846 0.000 2.923) 3.043 16.691 ( -5.750 0.000 -12.456) 13.719 16.835 ( -31.601 0.000 15.165) 35.051 17.048 ( -26.077 0.000 1.916) 26.148 18.363 ( 1.452 0.000 0.329) 1.489 18.502 ( 20.297 0.000 -9.532) 22.424 18.880 ( 46.238 0.000 -14.968) 48.601 19.120 ( -6.635 0.000 -6.489) 9.281 19.136 ( 12.884 0.000 -5.399) 13.969 19.352 ( -10.818 0.000 -18.423) 21.365 21.507 ( -4.885 0.000 5.993) 7.731 21.606 ( -9.048 0.000 2.193) 9.310 ======================= Grid point 56 (23/50) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 5.647 0.000 3.286) 6.533 1.662 ( 12.348 0.000 11.240) 16.698 1.809 ( 15.890 0.000 14.202) 21.312 2.090 ( 9.549 0.000 2.159) 9.790 2.316 ( 10.870 0.000 4.163) 11.640 2.394 ( -0.301 0.000 1.256) 1.291 2.426 ( 0.101 0.000 2.185) 2.187 2.470 ( -9.557 0.000 -0.481) 9.569 2.471 ( -8.140 0.000 1.915) 8.362 2.545 ( 1.622 0.000 -5.402) 5.640 2.557 ( 2.304 0.000 0.856) 2.458 2.673 ( 4.770 0.000 -0.701) 4.821 2.691 ( 2.643 0.000 -8.499) 8.900 2.850 ( 3.252 0.000 -0.212) 3.259 2.891 ( 16.400 0.000 6.308) 17.571 2.929 ( 6.561 0.000 4.342) 7.868 2.968 ( -0.777 0.000 -1.570) 1.752 3.086 ( 1.831 0.000 -1.455) 2.338 3.103 ( -1.291 0.000 -8.084) 8.186 3.227 ( 1.912 0.000 0.228) 1.926 3.257 ( -0.080 0.000 -6.093) 6.093 3.614 ( -3.672 0.000 -2.408) 4.391 3.623 ( -3.370 0.000 -7.110) 7.868 3.760 ( -1.051 0.000 0.109) 1.056 4.128 ( 0.768 0.000 -3.446) 3.531 4.156 ( 4.645 0.000 -5.533) 7.225 4.389 ( -7.392 0.000 -2.766) 7.893 4.557 ( -5.193 0.000 -0.962) 5.282 4.746 ( -3.972 0.000 -0.083) 3.973 4.861 ( -9.459 0.000 -4.038) 10.285 5.190 ( 3.732 0.000 0.729) 3.803 5.227 ( 7.097 0.000 0.702) 7.131 5.397 ( 9.855 0.000 -0.571) 9.872 5.453 ( 8.532 0.000 -5.747) 10.287 5.465 ( 0.257 0.000 -0.978) 1.012 5.522 ( 5.347 0.000 -8.397) 9.955 5.546 ( 1.894 0.000 -3.593) 4.061 5.800 ( 7.035 0.000 5.468) 8.910 5.919 ( 0.418 0.000 -9.543) 9.553 5.953 ( 4.648 0.000 1.354) 4.841 6.005 ( 8.166 0.000 2.272) 8.477 6.212 ( 4.980 0.000 -0.588) 5.015 6.378 ( 3.716 0.000 4.130) 5.556 6.491 ( -0.178 0.000 2.032) 2.040 6.495 ( 2.192 0.000 0.755) 2.318 6.674 ( -0.665 0.000 -0.196) 0.693 6.708 ( 5.369 0.000 4.043) 6.722 6.938 ( 9.467 0.000 10.354) 14.029 6.966 ( 4.252 0.000 -2.717) 5.046 7.220 ( 2.678 0.000 -0.884) 2.820 7.289 ( 2.439 0.000 0.950) 2.618 7.432 ( 3.960 0.000 11.435) 12.101 7.477 ( 13.160 0.000 13.366) 18.757 7.569 ( 6.849 0.000 3.341) 7.620 7.706 ( -5.568 0.000 8.542) 10.196 7.724 ( -0.206 0.000 6.164) 6.168 7.750 ( 5.681 0.000 6.730) 8.807 7.954 ( -12.056 0.000 -7.330) 14.110 8.101 ( -20.474 0.000 -1.256) 20.512 8.220 ( 1.602 0.000 1.313) 2.072 8.267 ( -13.329 0.000 -8.919) 16.038 8.577 ( 2.865 0.000 -5.047) 5.804 8.621 ( -1.201 0.000 -4.203) 4.372 8.846 ( 4.693 0.000 10.656) 11.644 8.886 ( 3.158 0.000 9.529) 10.038 9.024 ( -1.500 0.000 1.267) 1.964 9.215 ( -2.673 0.000 -4.172) 4.955 9.326 ( -12.538 0.000 -7.328) 14.523 9.393 ( -8.718 0.000 -14.806) 17.182 9.461 ( -16.548 0.000 -19.384) 25.487 9.513 ( -0.884 0.000 -3.880) 3.980 9.580 ( -1.656 0.000 -0.132) 1.661 10.117 ( 2.535 0.000 0.448) 2.575 10.161 ( 2.797 0.000 8.944) 9.371 10.170 ( 1.395 0.000 1.565) 2.097 10.428 ( -10.838 0.000 -9.158) 14.189 10.463 ( -9.498 0.000 -8.252) 12.582 11.129 ( 17.256 0.000 18.369) 25.203 11.280 ( -15.945 0.000 -12.265) 20.117 11.417 ( 1.687 0.000 7.618) 7.803 11.488 ( 7.715 0.000 8.756) 11.670 11.943 ( 0.584 0.000 -7.515) 7.538 11.945 ( -2.633 0.000 -9.288) 9.653 12.152 ( 0.610 0.000 -2.505) 2.578 12.159 ( 2.565 0.000 -6.510) 6.997 12.175 ( 2.741 0.000 -7.107) 7.618 12.299 ( 12.695 0.000 18.489) 22.428 12.662 ( 19.774 0.000 8.066) 21.356 12.844 ( 8.983 0.000 5.085) 10.322 13.386 ( 2.961 0.000 9.462) 9.915 13.564 ( 2.289 0.000 7.770) 8.100 13.883 ( 17.252 0.000 24.554) 30.009 13.968 ( 1.313 0.000 1.255) 1.816 14.831 ( -1.291 0.000 -2.629) 2.928 14.879 ( 9.830 0.000 14.517) 17.532 15.534 ( -4.062 0.000 6.858) 7.971 15.874 ( 2.665 0.000 1.375) 2.999 16.391 ( -12.183 0.000 14.159) 18.679 16.525 ( -9.443 0.000 -10.159) 13.870 16.627 ( -14.524 0.000 2.821) 14.795 18.313 ( -3.489 0.000 0.034) 3.489 18.584 ( -6.846 0.000 -11.428) 13.322 18.939 ( -9.652 0.000 -9.639) 13.641 19.071 ( -14.205 0.000 -14.422) 20.242 19.677 ( 33.120 0.000 -8.288) 34.141 19.752 ( 33.265 0.000 -14.248) 36.188 21.362 ( -8.701 0.000 3.535) 9.392 21.386 ( -11.104 0.000 2.482) 11.378 ======================= Grid point 57 (24/50) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 14.057 0.000 2.499) 14.277 1.816 ( 3.066 0.000 3.298) 4.503 2.071 ( 2.804 0.000 -0.399) 2.832 2.110 ( -11.056 0.000 -4.109) 11.795 2.226 ( -2.451 0.000 10.237) 10.527 2.334 ( 7.398 0.000 2.857) 7.931 2.464 ( 9.007 0.000 3.505) 9.665 2.480 ( 0.678 0.000 1.571) 1.711 2.548 ( -1.888 0.000 3.987) 4.411 2.602 ( 2.815 0.000 -1.458) 3.170 2.664 ( -4.447 0.000 -2.570) 5.136 2.675 ( 5.306 0.000 -7.059) 8.831 2.765 ( 9.590 0.000 -0.209) 9.592 2.882 ( 4.918 0.000 -2.606) 5.565 2.940 ( -1.861 0.000 -0.047) 1.862 3.024 ( -3.978 0.000 -6.519) 7.637 3.117 ( -1.348 0.000 -4.099) 4.314 3.161 ( 12.159 0.000 1.340) 12.233 3.172 ( 3.113 0.000 2.955) 4.292 3.292 ( 3.954 0.000 -2.877) 4.890 3.397 ( 10.053 0.000 11.708) 15.432 3.516 ( -4.162 0.000 -1.522) 4.432 3.531 ( -4.713 0.000 -4.704) 6.658 3.687 ( -5.732 0.000 1.635) 5.961 4.151 ( 2.077 0.000 -2.034) 2.907 4.191 ( -1.818 0.000 -3.294) 3.763 4.274 ( -1.518 0.000 0.238) 1.536 4.462 ( -3.793 0.000 0.502) 3.826 4.649 ( -4.581 0.000 -0.911) 4.671 4.679 ( -6.818 0.000 -3.065) 7.475 5.284 ( 5.110 0.000 -2.256) 5.586 5.329 ( 1.861 0.000 -2.647) 3.236 5.450 ( -1.761 0.000 -1.948) 2.626 5.462 ( -4.924 0.000 -6.247) 7.954 5.637 ( 13.491 0.000 3.113) 13.845 5.657 ( 6.910 0.000 -10.145) 12.275 5.741 ( 11.242 0.000 0.015) 11.242 5.892 ( -3.006 0.000 -10.047) 10.487 6.009 ( 15.621 0.000 -5.866) 16.686 6.078 ( 5.828 0.000 2.564) 6.367 6.176 ( 7.819 0.000 0.502) 7.835 6.306 ( 4.848 0.000 -0.521) 4.876 6.428 ( -1.069 0.000 1.464) 1.813 6.446 ( -4.336 0.000 -2.804) 5.163 6.502 ( -1.478 0.000 -1.315) 1.978 6.687 ( 1.905 0.000 5.624) 5.938 6.823 ( 6.946 0.000 2.281) 7.311 6.908 ( -12.191 0.000 -11.272) 16.604 7.158 ( -2.806 0.000 2.995) 4.104 7.206 ( 8.881 0.000 13.498) 16.157 7.223 ( -9.987 0.000 -7.623) 12.564 7.443 ( -4.090 0.000 -2.150) 4.621 7.548 ( -5.134 0.000 12.919) 13.901 7.593 ( -9.371 0.000 -3.755) 10.095 7.664 ( 0.479 0.000 -1.044) 1.149 7.772 ( -0.903 0.000 7.356) 7.411 7.800 ( 12.670 0.000 4.433) 13.423 7.937 ( 11.950 0.000 -0.866) 11.982 7.965 ( 8.590 0.000 7.571) 11.450 8.168 ( 4.274 0.000 -11.875) 12.620 8.237 ( -2.396 0.000 3.282) 4.063 8.473 ( -10.871 0.000 -6.365) 12.597 8.531 ( -10.635 0.000 -17.706) 20.654 8.724 ( -20.200 0.000 -20.685) 28.912 8.952 ( -6.381 0.000 -4.442) 7.775 9.069 ( 4.196 0.000 1.706) 4.530 9.151 ( 16.390 0.000 8.900) 18.651 9.166 ( 5.830 0.000 -0.764) 5.880 9.364 ( 5.394 0.000 4.279) 6.885 9.431 ( 2.430 0.000 -8.704) 9.037 9.502 ( 1.397 0.000 -0.912) 1.669 9.525 ( -3.859 0.000 5.465) 6.690 10.047 ( -16.033 0.000 -3.234) 16.356 10.081 ( -12.781 0.000 -0.251) 12.783 10.168 ( 2.171 0.000 -1.063) 2.417 10.274 ( -4.834 0.000 -2.634) 5.505 10.379 ( 8.678 0.000 3.815) 9.479 10.936 ( -15.739 0.000 -6.689) 17.101 11.402 ( 8.355 0.000 16.877) 18.832 11.462 ( 2.246 0.000 11.331) 11.551 11.711 ( 10.383 0.000 2.941) 10.792 11.878 ( -1.973 0.000 -11.922) 12.085 11.927 ( -0.082 0.000 -13.795) 13.795 12.073 ( -3.322 0.000 -9.280) 9.856 12.080 ( -5.575 0.000 -14.570) 15.601 12.264 ( -1.379 0.000 3.272) 3.551 12.701 ( 21.391 0.000 24.656) 32.641 12.993 ( 13.068 0.000 7.585) 15.110 13.164 ( 15.785 0.000 4.581) 16.437 13.357 ( -6.341 0.000 14.028) 15.394 13.576 ( 0.568 0.000 9.494) 9.511 13.928 ( -5.628 0.000 3.795) 6.788 14.272 ( 17.876 0.000 12.765) 21.966 14.769 ( -5.169 0.000 -0.478) 5.191 15.093 ( 9.894 0.000 8.675) 13.158 15.430 ( -5.827 0.000 5.583) 8.070 15.960 ( 5.561 0.000 -0.875) 5.629 16.252 ( -2.039 0.000 9.239) 9.461 16.312 ( -10.214 0.000 -6.957) 12.358 16.396 ( -8.002 0.000 3.767) 8.844 18.250 ( -1.685 0.000 -4.192) 4.518 18.401 ( -8.552 0.000 -11.504) 14.335 18.754 ( -6.777 0.000 -12.215) 13.969 18.807 ( -9.750 0.000 -12.432) 15.800 20.316 ( 26.499 0.000 -6.235) 27.222 20.361 ( 24.671 0.000 -8.585) 26.122 21.132 ( -13.422 0.000 0.160) 13.423 21.137 ( -12.742 0.000 0.345) 12.746 ======================= Grid point 58 (25/50) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -12.090 0.000 -2.042) 12.261 1.886 ( 12.090 0.000 -2.042) 12.261 1.904 ( -6.880 0.000 -0.635) 6.909 1.904 ( 6.880 0.000 -0.635) 6.909 2.393 ( -8.927 0.000 9.895) 13.327 2.393 ( 8.927 0.000 9.895) 13.327 2.495 ( -5.874 0.000 -0.580) 5.902 2.495 ( 5.874 0.000 -0.580) 5.902 2.566 ( -4.090 0.000 -1.735) 4.443 2.566 ( 4.090 0.000 -1.735) 4.443 2.703 ( -3.399 0.000 -2.485) 4.210 2.703 ( 3.399 0.000 -2.485) 4.210 2.878 ( -2.606 0.000 -3.498) 4.362 2.878 ( 2.606 0.000 -3.498) 4.362 3.011 ( -6.558 0.000 -1.265) 6.679 3.011 ( 6.558 0.000 -1.265) 6.679 3.102 ( -9.308 0.000 3.292) 9.873 3.102 ( 9.308 0.000 3.292) 9.873 3.367 ( -5.824 0.000 -3.102) 6.599 3.367 ( 5.824 0.000 -3.102) 6.599 3.444 ( -5.609 0.000 4.278) 7.054 3.444 ( 5.609 0.000 4.278) 7.054 3.544 ( -6.381 0.000 0.909) 6.445 3.544 ( 6.381 0.000 0.909) 6.445 4.163 ( -0.211 0.000 -2.527) 2.536 4.163 ( 0.211 0.000 -2.527) 2.536 4.358 ( -6.530 0.000 2.621) 7.036 4.358 ( 6.530 0.000 2.621) 7.036 4.598 ( -0.589 0.000 -1.927) 2.015 4.598 ( 0.589 0.000 -1.927) 2.015 5.370 ( -3.009 0.000 -4.081) 5.070 5.370 ( 3.009 0.000 -4.081) 5.070 5.387 ( -4.175 0.000 -2.776) 5.013 5.387 ( 4.175 0.000 -2.776) 5.013 5.796 ( -5.825 0.000 -10.767) 12.242 5.796 ( 5.825 0.000 -10.767) 12.242 5.839 ( -4.111 0.000 1.255) 4.298 5.839 ( 4.111 0.000 1.255) 4.298 6.245 ( -9.346 0.000 1.087) 9.409 6.245 ( 9.346 0.000 1.087) 9.409 6.328 ( -6.193 0.000 -0.046) 6.194 6.328 ( 6.193 0.000 -0.046) 6.194 6.429 ( -5.140 0.000 -1.101) 5.257 6.429 ( 5.140 0.000 -1.101) 5.257 6.475 ( -19.888 0.000 -11.578) 23.012 6.475 ( 19.888 0.000 -11.578) 23.012 6.883 ( -14.046 0.000 -0.141) 14.047 6.883 ( 14.046 0.000 -0.141) 14.047 6.999 ( -8.815 0.000 3.779) 9.591 6.999 ( 8.815 0.000 3.779) 9.591 7.414 ( -7.946 0.000 11.512) 13.988 7.414 ( 7.946 0.000 11.512) 13.988 7.435 ( -4.286 0.000 -9.641) 10.550 7.435 ( 4.286 0.000 -9.641) 10.550 7.777 ( -3.848 0.000 5.811) 6.970 7.777 ( 3.848 0.000 5.811) 6.970 8.083 ( -12.358 0.000 0.876) 12.389 8.083 ( 12.358 0.000 0.876) 12.389 8.192 ( -13.940 0.000 -6.080) 15.208 8.192 ( 13.940 0.000 -6.080) 15.208 8.211 ( -14.388 0.000 -8.788) 16.859 8.211 ( 14.388 0.000 -8.788) 16.860 8.358 ( -12.368 0.000 -11.580) 16.943 8.358 ( 12.368 0.000 -11.580) 16.943 8.983 ( -5.452 0.000 -1.202) 5.583 8.983 ( 5.452 0.000 -1.202) 5.583 9.394 ( -5.792 0.000 -6.235) 8.510 9.394 ( 5.792 0.000 -6.235) 8.510 9.410 ( -7.142 0.000 8.262) 10.921 9.410 ( 7.142 0.000 8.262) 10.921 9.652 ( -19.471 0.000 1.815) 19.556 9.652 ( 19.471 0.000 1.815) 19.556 9.714 ( -17.891 0.000 1.584) 17.960 9.714 ( 17.891 0.000 1.584) 17.960 10.215 ( -2.207 0.000 -1.177) 2.501 10.215 ( 2.207 0.000 -1.177) 2.501 10.625 ( -13.477 0.000 -0.980) 13.512 10.625 ( 13.477 0.000 -0.980) 13.512 11.489 ( -0.510 0.000 14.367) 14.376 11.489 ( 0.510 0.000 14.367) 14.376 11.837 ( -3.114 0.000 -13.165) 13.529 11.837 ( 3.114 0.000 -13.165) 13.529 11.969 ( -4.049 0.000 -15.111) 15.644 11.969 ( 4.049 0.000 -15.111) 15.644 12.141 ( -8.170 0.000 5.643) 9.930 12.141 ( 8.170 0.000 5.643) 9.930 13.114 ( -16.269 0.000 19.114) 25.101 13.114 ( 16.269 0.000 19.114) 25.101 13.235 ( -7.850 0.000 5.420) 9.539 13.235 ( 7.850 0.000 5.420) 9.539 13.731 ( -11.945 0.000 7.298) 13.998 13.731 ( 11.945 0.000 7.298) 13.998 14.592 ( -11.792 0.000 3.965) 12.441 14.592 ( 11.792 0.000 3.965) 12.441 15.284 ( -7.991 0.000 5.517) 9.710 15.284 ( 7.991 0.000 5.517) 9.710 16.110 ( -8.535 0.000 -3.676) 9.293 16.110 ( 8.535 0.000 -3.676) 9.293 16.273 ( -3.600 0.000 5.774) 6.804 16.273 ( 3.600 0.000 5.774) 6.804 18.267 ( -3.613 0.000 -8.982) 9.682 18.267 ( 3.613 0.000 -8.982) 9.682 18.688 ( -1.124 0.000 -12.629) 12.678 18.688 ( 1.124 0.000 -12.629) 12.678 20.784 ( -9.009 0.000 -3.151) 9.544 20.784 ( 9.009 0.000 -3.151) 9.544 20.823 ( -8.247 0.000 -3.328) 8.893 20.823 ( 8.247 0.000 -3.328) 8.893 ======================= Grid point 63 (26/50) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 0.025 20.718) 20.718 1.295 ( 0.000 -8.272 5.306) 9.827 1.351 ( 0.000 11.201 20.747) 23.577 1.638 ( 0.000 -13.487 16.385) 21.222 2.023 ( 0.000 11.652 -1.809) 11.792 2.183 ( 0.000 -0.981 6.271) 6.347 2.472 ( 0.000 0.957 -0.631) 1.147 2.503 ( 0.000 -2.728 3.941) 4.793 2.507 ( 0.000 2.591 -6.092) 6.620 2.550 ( 0.000 12.836 7.662) 14.949 2.560 ( 0.000 -2.042 -4.368) 4.822 2.657 ( 0.000 -1.066 3.307) 3.475 2.697 ( 0.000 -0.955 2.253) 2.447 2.849 ( 0.000 0.810 -0.976) 1.268 2.851 ( 0.000 -3.040 -1.132) 3.244 2.891 ( 0.000 -7.143 -1.635) 7.327 3.094 ( 0.000 5.377 -3.312) 6.315 3.103 ( 0.000 4.317 -2.066) 4.786 3.138 ( 0.000 1.004 -7.832) 7.896 3.151 ( 0.000 0.181 -3.621) 3.625 3.298 ( 0.000 1.394 -7.148) 7.283 3.484 ( 0.000 -15.176 1.769) 15.279 3.621 ( 0.000 -0.362 -9.752) 9.759 3.653 ( 0.000 -2.752 -7.356) 7.854 4.054 ( 0.000 3.276 -3.536) 4.820 4.123 ( 0.000 -3.340 -6.486) 7.296 4.642 ( 0.000 0.244 -5.753) 5.758 4.672 ( 0.000 -0.101 -4.170) 4.171 4.894 ( 0.000 -0.803 -2.779) 2.893 4.922 ( 0.000 -2.409 0.163) 2.415 5.095 ( 0.000 12.348 3.385) 12.803 5.180 ( 0.000 2.349 0.321) 2.371 5.193 ( 0.000 1.224 2.643) 2.913 5.297 ( 0.000 -1.706 -3.675) 4.052 5.380 ( 0.000 -3.113 -1.996) 3.698 5.413 ( 0.000 -6.433 3.943) 7.546 5.468 ( 0.000 9.721 -2.301) 9.990 5.646 ( 0.000 4.507 0.191) 4.511 5.809 ( 0.000 -1.220 -7.013) 7.118 5.881 ( 0.000 -5.732 7.843) 9.714 5.903 ( 0.000 -2.261 -0.443) 2.304 5.971 ( 0.000 9.329 -3.674) 10.027 6.226 ( 0.000 -5.251 -3.093) 6.094 6.330 ( 0.000 0.521 -0.401) 0.657 6.545 ( 0.000 1.742 10.058) 10.208 6.618 ( 0.000 7.770 12.450) 14.676 6.641 ( 0.000 -3.111 0.599) 3.168 6.753 ( 0.000 -8.033 23.111) 24.467 6.836 ( 0.000 2.157 1.079) 2.412 6.933 ( 0.000 -3.593 3.379) 4.933 6.980 ( 0.000 3.327 1.537) 3.665 7.054 ( 0.000 -4.989 1.471) 5.202 7.294 ( 0.000 2.808 -0.138) 2.811 7.379 ( 0.000 -6.742 3.843) 7.760 7.745 ( 0.000 1.823 3.670) 4.097 7.818 ( 0.000 -3.441 6.541) 7.391 8.232 ( 0.000 13.115 2.921) 13.436 8.338 ( 0.000 -1.046 7.031) 7.109 8.368 ( 0.000 -1.763 -2.203) 2.821 8.425 ( 0.000 -3.986 -2.914) 4.937 8.625 ( 0.000 2.434 7.077) 7.484 8.695 ( 0.000 -3.213 11.275) 11.724 8.708 ( 0.000 4.377 5.381) 6.937 8.770 ( 0.000 -1.719 12.557) 12.674 8.792 ( 0.000 1.136 12.910) 12.960 8.859 ( 0.000 -5.109 2.545) 5.708 9.298 ( 0.000 12.955 -2.440) 13.183 9.539 ( 0.000 -0.950 -1.358) 1.658 9.552 ( 0.000 0.640 2.739) 2.812 9.698 ( 0.000 9.284 -6.167) 11.146 9.801 ( 0.000 -11.668 -2.883) 12.019 9.906 ( 0.000 -6.667 -2.490) 7.117 10.104 ( 0.000 0.853 -23.377) 23.392 10.122 ( 0.000 -0.526 -12.659) 12.670 10.315 ( 0.000 5.208 13.513) 14.481 10.363 ( 0.000 0.021 22.306) 22.306 10.630 ( 0.000 -0.093 -17.284) 17.285 10.656 ( 0.000 -2.235 -13.099) 13.288 11.440 ( 0.000 4.163 3.687) 5.561 11.556 ( 0.000 -6.264 7.945) 10.117 11.572 ( 0.000 5.919 -5.166) 7.857 11.692 ( 0.000 -5.048 -3.434) 6.106 11.912 ( 0.000 2.214 0.983) 2.422 11.953 ( 0.000 -1.967 7.265) 7.527 12.055 ( 0.000 2.906 3.596) 4.623 12.103 ( 0.000 -0.910 -5.966) 6.035 12.235 ( 0.000 0.098 -3.853) 3.855 12.238 ( 0.000 -0.178 -3.453) 3.458 12.754 ( 0.000 7.652 2.188) 7.959 12.990 ( 0.000 -13.806 5.488) 14.857 13.595 ( 0.000 8.812 6.952) 11.224 13.664 ( 0.000 6.648 23.529) 24.451 13.876 ( 0.000 7.758 5.609) 9.573 14.283 ( 0.000 -24.511 21.093) 32.337 15.085 ( 0.000 16.054 0.186) 16.055 15.425 ( 0.000 -15.605 2.744) 15.844 15.961 ( 0.000 10.828 6.027) 12.392 16.311 ( 0.000 -24.679 3.042) 24.866 17.659 ( 0.000 0.014 -0.048) 0.050 17.659 ( 0.000 -0.012 -0.038) 0.040 17.896 ( 0.000 5.881 -5.885) 8.320 17.990 ( 0.000 -0.472 -6.933) 6.949 18.790 ( 0.000 29.618 -10.835) 31.537 19.099 ( 0.000 2.700 -4.784) 5.493 19.166 ( 0.000 -2.523 -5.400) 5.961 19.301 ( 0.000 -16.967 -20.130) 26.326 21.595 ( 0.000 3.122 5.885) 6.662 21.671 ( 0.000 -3.718 2.705) 4.598 ======================= Grid point 64 (27/50) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 8.648 -3.720 16.479) 18.979 1.308 ( 3.110 -4.781 8.424) 10.173 1.555 ( 15.660 10.258 17.108) 25.361 1.792 ( 11.599 -10.792 12.176) 19.981 2.095 ( 7.575 9.290 0.885) 12.020 2.256 ( 5.830 -5.085 1.057) 7.808 2.427 ( -1.401 1.490 1.852) 2.759 2.477 ( -0.040 -3.070 -1.855) 3.587 2.568 ( 3.248 2.188 -1.805) 4.312 2.601 ( 3.421 -1.355 -4.371) 5.713 2.613 ( 1.102 9.275 4.209) 10.244 2.660 ( 1.390 1.497 0.519) 2.108 2.706 ( -4.866 0.413 0.538) 4.913 2.756 ( -1.365 -1.729 -0.931) 2.391 2.767 ( -4.424 2.555 3.874) 6.412 2.908 ( 0.834 -5.715 -1.689) 6.017 3.095 ( -0.645 6.492 -2.306) 6.920 3.099 ( 0.124 4.361 -2.238) 4.903 3.142 ( 0.157 1.049 -7.591) 7.664 3.177 ( 1.764 -1.197 -2.000) 2.923 3.283 ( -0.966 2.488 -6.608) 7.127 3.516 ( 2.701 -16.216 2.021) 16.563 3.631 ( 0.443 -0.976 -9.345) 9.407 3.647 ( -0.341 -2.506 -6.420) 6.900 4.081 ( 2.553 2.535 -3.694) 5.157 4.123 ( 0.213 -1.679 -4.797) 5.087 4.524 ( -6.138 1.779 -4.438) 7.781 4.604 ( -5.979 -4.517 -4.245) 8.612 4.959 ( 0.146 8.412 0.278) 8.418 5.067 ( 7.628 2.154 -3.309) 8.590 5.100 ( 1.687 0.728 1.620) 2.449 5.155 ( 0.153 1.994 1.865) 2.734 5.186 ( 2.826 3.367 3.380) 5.545 5.315 ( -2.179 -4.496 -0.412) 5.013 5.390 ( 6.064 -1.176 -5.181) 8.062 5.469 ( 3.467 -3.094 -0.621) 4.688 5.519 ( 3.809 2.157 -2.537) 5.059 5.638 ( -0.460 -3.125 -2.275) 3.893 5.790 ( 0.602 6.306 -1.893) 6.612 5.965 ( 5.198 0.823 -1.024) 5.362 6.020 ( 5.138 7.775 -2.082) 9.549 6.060 ( 9.248 -2.995 2.666) 10.080 6.222 ( 0.230 -4.249 -2.432) 4.901 6.361 ( 2.877 -4.753 -1.818) 5.846 6.523 ( -0.824 1.669 8.461) 8.664 6.579 ( -1.684 -2.025 5.475) 6.076 6.717 ( 5.978 4.500 9.362) 11.984 6.821 ( 1.037 -4.375 7.142) 8.439 6.857 ( 3.498 2.621 5.231) 6.817 6.977 ( 5.910 -5.433 3.839) 8.899 7.107 ( 11.942 2.640 5.484) 13.403 7.178 ( 11.359 -4.381 6.300) 13.708 7.372 ( 6.878 3.111 1.774) 7.755 7.447 ( 4.794 -5.650 4.025) 8.432 7.709 ( -2.602 4.261 6.709) 8.363 7.788 ( -3.084 -3.034 7.594) 8.740 8.033 ( -13.376 8.911 5.938) 17.134 8.164 ( -12.675 -3.760 2.189) 13.401 8.310 ( -4.111 2.969 0.037) 5.071 8.389 ( -4.195 -3.960 -5.418) 7.914 8.532 ( -10.766 2.735 1.984) 11.284 8.599 ( -9.307 -2.272 5.531) 11.063 8.649 ( 1.800 5.474 7.451) 9.419 8.766 ( 2.330 -4.930 8.314) 9.943 8.890 ( 1.143 1.138 8.089) 8.248 8.932 ( 3.350 -2.444 8.182) 9.173 9.303 ( 0.401 9.297 -3.075) 9.801 9.470 ( -5.506 -2.868 -2.434) 6.668 9.516 ( -1.866 4.686 -0.954) 5.133 9.705 ( -4.354 4.874 -12.395) 14.013 9.739 ( -1.701 -4.564 -3.499) 5.997 9.862 ( -13.168 0.940 -21.524) 25.249 9.941 ( -11.773 -4.335 -12.985) 18.055 9.980 ( -1.362 -6.749 2.897) 7.469 10.396 ( 6.856 12.659 11.485) 18.416 10.578 ( 5.033 -2.290 -2.191) 5.948 10.591 ( -3.863 0.083 -14.287) 14.800 10.648 ( 6.941 -6.715 8.611) 12.940 11.412 ( -6.560 3.435 -4.403) 8.615 11.477 ( -1.005 2.425 3.574) 4.435 11.561 ( -7.716 -2.568 -4.429) 9.260 11.651 ( 7.132 -8.236 11.993) 16.203 11.951 ( 4.410 3.115 0.033) 5.399 12.005 ( 2.138 -2.594 -2.472) 4.173 12.188 ( 2.799 2.660 1.850) 4.282 12.209 ( -0.170 -0.295 -2.930) 2.950 12.240 ( 5.430 2.628 -4.686) 7.639 12.272 ( 13.651 -0.069 2.518) 13.881 12.798 ( 3.821 8.069 4.203) 9.868 13.046 ( 4.519 -14.549 6.860) 16.708 13.660 ( 5.210 9.335 6.557) 12.541 13.752 ( 7.966 5.518 20.287) 22.482 13.927 ( 4.531 9.525 8.722) 13.687 14.359 ( 7.051 -24.171 19.701) 31.970 15.074 ( -1.042 15.076 0.618) 15.125 15.402 ( -2.108 -15.411 2.977) 15.837 15.960 ( 0.059 9.748 6.031) 11.463 16.259 ( -4.312 -20.646 5.353) 21.760 17.035 ( -26.595 4.632 2.134) 27.080 17.061 ( -26.241 0.647 2.036) 26.328 18.554 ( 23.189 8.905 -9.038) 26.433 18.685 ( 9.990 9.192 -2.458) 13.796 18.808 ( 18.717 4.896 -18.415) 26.710 19.116 ( 1.694 -4.795 -5.494) 7.486 19.155 ( 6.283 1.362 -8.250) 10.459 19.217 ( -2.093 -9.775 -18.040) 20.624 21.530 ( -5.771 2.042 5.295) 8.094 21.579 ( -7.814 -2.307 3.458) 8.851 ======================= Grid point 65 (28/50) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 8.813 4.421 7.364) 12.306 1.553 ( 12.236 -8.429 11.638) 18.874 1.887 ( 14.445 6.820 11.814) 19.869 2.034 ( 10.621 -5.916 6.133) 13.617 2.325 ( 10.043 1.810 2.220) 10.444 2.369 ( 4.500 -1.838 1.599) 5.117 2.446 ( 0.569 1.612 -0.003) 1.710 2.466 ( -10.844 0.295 -0.242) 10.850 2.473 ( -10.748 -0.446 0.508) 10.769 2.500 ( 2.317 -3.230 -3.824) 5.516 2.585 ( 0.905 1.865 -0.301) 2.095 2.629 ( 1.370 -2.474 -3.349) 4.383 2.746 ( 4.871 3.756 -5.076) 7.975 2.817 ( 3.674 -2.907 -3.510) 5.855 2.906 ( 6.555 1.996 -0.007) 6.852 2.948 ( 6.915 -0.535 2.878) 7.509 3.067 ( -1.607 5.384 -3.491) 6.615 3.138 ( 0.631 1.972 -2.512) 3.255 3.141 ( 2.741 3.983 -1.272) 5.000 3.190 ( 0.260 -3.737 -1.111) 3.908 3.312 ( 5.166 9.187 1.692) 10.675 3.560 ( -0.331 -7.752 -1.062) 7.831 3.611 ( -2.070 -0.802 -6.446) 6.817 3.654 ( 0.591 -6.082 -2.354) 6.548 4.128 ( 0.337 0.381 -2.694) 2.741 4.145 ( 2.449 -0.887 -4.165) 4.913 4.389 ( -6.710 1.438 -2.391) 7.267 4.468 ( -6.660 -5.711 -1.941) 8.986 4.937 ( -1.085 14.936 0.022) 14.975 4.991 ( -5.932 11.041 -0.314) 12.538 5.210 ( 6.731 -5.291 4.036) 9.465 5.238 ( 2.714 -3.491 3.603) 5.704 5.333 ( 9.541 -3.190 -9.200) 13.633 5.389 ( 7.296 0.796 -0.978) 7.405 5.494 ( 3.730 0.862 -5.223) 6.475 5.505 ( 0.115 0.830 -4.715) 4.789 5.588 ( 0.232 -3.572 -6.529) 7.446 5.677 ( 5.824 -7.963 2.159) 10.099 5.839 ( 4.244 5.424 -2.540) 7.341 6.021 ( 1.531 -3.681 -1.694) 4.332 6.132 ( 3.734 6.850 -0.174) 7.804 6.225 ( 3.502 -0.002 -2.822) 4.497 6.267 ( 5.705 0.564 1.164) 5.850 6.428 ( 2.906 -7.102 -0.893) 7.725 6.552 ( 3.131 1.531 4.258) 5.503 6.581 ( 1.799 -2.684 3.170) 4.526 6.770 ( 0.237 0.574 -0.779) 0.996 6.858 ( 2.231 -7.399 1.281) 7.833 6.996 ( 10.107 8.921 9.748) 16.636 7.171 ( 8.763 -5.901 3.367) 11.088 7.389 ( 9.750 5.604 3.472) 11.770 7.462 ( 13.331 -0.856 11.699) 17.757 7.483 ( 2.475 3.861 9.588) 10.629 7.584 ( 9.496 -2.432 3.025) 10.259 7.696 ( -5.571 1.059 8.118) 9.903 7.732 ( 4.148 -1.322 6.355) 7.704 7.764 ( -9.337 5.145 3.690) 11.281 7.902 ( -11.269 -5.808 -1.793) 12.804 8.133 ( -17.148 2.479 -3.720) 17.721 8.175 ( -10.728 -1.958 -3.178) 11.359 8.356 ( -2.653 6.473 -6.365) 9.458 8.504 ( -1.029 -6.841 -6.202) 9.292 8.691 ( 0.901 6.238 -1.030) 6.386 8.814 ( 3.403 -4.717 6.649) 8.834 8.888 ( 2.053 2.214 8.056) 8.603 8.959 ( -0.623 -4.357 3.448) 5.591 9.283 ( -3.055 5.082 -1.974) 6.249 9.365 ( -10.873 -0.909 -7.746) 13.381 9.426 ( -7.398 1.308 -14.559) 16.383 9.447 ( -13.948 -1.463 -18.490) 23.207 9.545 ( -3.703 8.521 -0.600) 9.310 9.715 ( -3.108 10.271 -2.040) 10.923 9.831 ( 1.254 -13.341 0.980) 13.435 10.003 ( 0.605 -11.055 -2.834) 11.429 10.396 ( -9.903 3.466 -7.047) 12.639 10.432 ( -10.507 -0.750 -8.290) 13.405 10.599 ( 5.819 15.773 7.440) 18.385 10.938 ( 11.671 -15.221 13.183) 23.274 11.267 ( -10.658 -1.083 -5.746) 12.157 11.296 ( -4.411 -4.501 0.993) 6.380 11.672 ( 11.312 10.666 11.246) 19.188 11.870 ( 9.879 -7.601 4.203) 13.154 11.963 ( -2.685 1.514 -8.446) 8.991 12.015 ( 2.229 -4.447 -1.190) 5.115 12.177 ( -2.397 0.810 -9.919) 10.237 12.190 ( -0.955 -0.280 -9.683) 9.734 12.487 ( 13.076 11.206 10.680) 20.263 12.640 ( 19.192 -3.365 7.985) 21.058 12.910 ( 7.582 6.975 8.149) 13.135 13.140 ( 3.780 -14.556 10.182) 18.162 13.757 ( 2.547 10.044 5.947) 11.947 13.909 ( 3.266 -4.593 4.384) 7.140 14.108 ( 14.269 19.197 19.849) 31.082 14.565 ( 11.720 -21.295 14.198) 28.149 15.039 ( -2.316 12.411 1.570) 12.723 15.339 ( -3.761 -14.972 3.004) 15.727 15.975 ( 1.663 7.586 5.064) 9.272 16.171 ( -2.954 -12.013 7.056) 14.242 16.621 ( -14.393 2.799 -0.344) 14.667 16.636 ( -14.856 0.507 2.164) 15.022 18.549 ( -7.346 18.618 -5.367) 20.722 18.676 ( -7.249 8.132 -10.919) 15.424 18.848 ( -8.531 -8.205 -10.438) 15.781 18.925 ( -12.446 -13.469 -11.963) 21.895 19.699 ( 32.403 1.849 -9.858) 33.920 19.737 ( 32.593 -1.480 -12.736) 35.024 21.368 ( -9.270 0.527 3.290) 9.851 21.380 ( -10.465 -0.546 2.768) 10.839 ======================= Grid point 66 (29/50) ======================= q-point: ( 0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 12.237 4.275 3.616) 13.457 1.755 ( 6.897 -5.208 4.185) 9.602 2.096 ( -2.560 1.688 -2.632) 4.041 2.114 ( -9.523 -0.017 -4.052) 10.349 2.245 ( 1.137 2.030 10.136) 10.400 2.301 ( 6.049 -2.834 6.531) 9.342 2.462 ( 4.732 1.109 3.288) 5.868 2.500 ( 2.468 -1.143 -0.194) 2.726 2.534 ( 3.209 -0.166 2.568) 4.113 2.551 ( 1.723 -1.458 -0.121) 2.260 2.658 ( 3.753 0.777 -3.224) 5.008 2.698 ( 3.203 -3.142 -3.611) 5.760 2.782 ( 2.820 4.819 -4.473) 7.154 2.865 ( 1.494 -2.537 -6.443) 7.083 2.976 ( -2.331 2.771 0.184) 3.625 3.038 ( -1.260 -1.741 -3.132) 3.798 3.095 ( 3.714 3.190 -0.381) 4.911 3.184 ( 5.168 -2.033 0.964) 5.636 3.206 ( 7.903 3.397 2.076) 8.849 3.266 ( 4.974 -2.427 2.598) 6.114 3.444 ( 2.059 3.732 2.385) 4.884 3.494 ( -4.327 -1.254 -3.181) 5.515 3.542 ( -3.605 1.530 -1.542) 4.209 3.631 ( -3.754 -5.096 1.872) 6.601 4.145 ( 1.639 0.149 -1.592) 2.290 4.168 ( -0.165 -1.731 -2.903) 3.384 4.261 ( -4.702 0.720 -0.292) 4.765 4.336 ( -5.531 -6.572 0.815) 8.628 4.898 ( -1.758 18.319 -2.520) 18.575 4.917 ( -1.139 19.175 -1.859) 19.298 5.280 ( 0.896 -7.555 0.570) 7.629 5.332 ( 0.987 -9.392 -3.529) 10.081 5.466 ( 2.845 0.855 -2.381) 3.807 5.494 ( 1.552 0.455 -1.405) 2.142 5.547 ( 4.244 0.841 -7.009) 8.236 5.617 ( 9.868 -0.718 -7.358) 12.330 5.638 ( 6.241 -4.622 -1.319) 7.878 5.837 ( 8.244 -6.630 -2.602) 10.895 5.962 ( 7.258 -3.060 -1.922) 8.108 6.052 ( 0.912 -3.376 -0.861) 3.601 6.149 ( -0.542 3.646 -6.345) 7.337 6.311 ( 3.777 -2.678 -1.266) 4.800 6.358 ( 3.304 4.392 0.695) 5.540 6.485 ( 0.624 -2.988 0.595) 3.110 6.590 ( 0.622 2.247 1.996) 3.069 6.619 ( 1.637 -1.549 1.194) 2.551 6.807 ( 1.776 0.035 -2.896) 3.397 6.906 ( 1.967 -6.212 0.341) 6.525 7.157 ( -0.882 5.945 2.479) 6.501 7.268 ( -7.993 5.413 -3.548) 10.285 7.293 ( -4.017 3.545 -2.097) 5.753 7.439 ( -7.202 -4.169 0.183) 8.324 7.578 ( -3.565 0.367 6.974) 7.841 7.612 ( -2.075 1.161 4.802) 5.359 7.664 ( 1.433 2.749 7.961) 8.544 7.750 ( 1.715 -2.728 8.542) 9.129 7.820 ( 7.805 2.448 1.980) 8.416 7.894 ( 9.573 -4.373 6.137) 12.183 7.989 ( 7.813 4.186 -4.319) 9.860 8.098 ( 4.716 -5.182 -9.079) 11.468 8.302 ( -4.693 4.314 -3.132) 7.103 8.400 ( -8.261 -5.196 -7.033) 12.030 8.569 ( -13.280 3.457 -17.866) 22.528 8.662 ( -17.452 -4.954 -19.429) 26.582 9.041 ( 2.237 5.145 1.213) 5.740 9.106 ( 12.139 -0.780 6.097) 13.607 9.155 ( 4.760 5.724 2.342) 7.804 9.237 ( 2.568 5.637 1.055) 6.284 9.298 ( 4.313 -5.483 1.779) 7.199 9.384 ( -2.232 -7.158 1.321) 7.614 9.580 ( 4.309 10.159 -2.103) 11.233 9.647 ( -3.550 10.093 -3.252) 11.182 9.882 ( 2.045 -12.894 -1.579) 13.150 9.958 ( -6.326 -12.393 -6.004) 15.154 10.137 ( -13.132 -0.323 -2.927) 13.458 10.150 ( -14.073 -1.534 -2.932) 14.457 10.731 ( 6.071 20.337 7.641) 22.557 10.996 ( -6.601 4.378 0.392) 7.931 11.178 ( 3.574 -15.664 11.393) 19.696 11.249 ( -0.907 -12.877 6.874) 14.625 11.848 ( 1.779 4.446 -10.992) 11.989 11.897 ( -0.576 -1.068 -14.172) 14.224 11.957 ( 0.445 5.677 -7.244) 9.214 12.044 ( -4.902 -2.573 -13.975) 15.032 12.161 ( 5.806 8.304 2.679) 10.481 12.350 ( 14.337 -3.286 10.718) 18.200 12.631 ( 1.034 6.521 15.475) 16.825 12.927 ( 2.187 -15.248 9.108) 17.895 13.167 ( 15.538 7.454 10.004) 19.926 13.293 ( 14.672 -4.466 11.002) 18.875 13.729 ( -5.422 9.337 7.355) 13.064 13.878 ( -5.920 -4.903 4.720) 9.020 14.453 ( 16.254 16.422 11.369) 25.752 14.806 ( 8.560 -8.973 5.142) 13.425 14.977 ( -2.301 2.837 4.435) 5.745 15.239 ( -5.866 -15.021 2.737) 16.356 16.040 ( 4.560 5.681 2.884) 7.835 16.155 ( 1.404 -5.648 5.075) 7.721 16.367 ( -10.202 2.044 -0.392) 10.412 16.391 ( -9.071 -0.542 2.476) 9.419 18.413 ( -4.544 13.437 -7.203) 15.909 18.496 ( -7.961 8.231 -11.743) 16.402 18.667 ( -7.023 -8.186 -12.042) 16.166 18.692 ( -8.501 -10.221 -11.229) 17.402 20.327 ( 26.074 0.995 -6.745) 26.951 20.350 ( 25.160 -1.030 -7.918) 26.397 21.133 ( -13.265 0.125 0.213) 13.268 21.136 ( -12.925 -0.128 0.305) 12.930 ======================= Grid point 67 (30/50) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -10.373 0.485 -1.370) 10.474 1.890 ( 10.373 0.485 -1.370) 10.474 1.902 ( -7.799 -0.373 -0.647) 7.835 1.902 ( 7.799 -0.373 -0.647) 7.835 2.409 ( -7.583 1.541 7.668) 10.894 2.409 ( 7.583 1.541 7.668) 10.894 2.453 ( -6.000 -2.622 3.052) 7.225 2.453 ( 6.000 -2.622 3.052) 7.225 2.620 ( -4.380 3.835 -3.751) 6.926 2.620 ( 4.380 3.835 -3.751) 6.926 2.687 ( -3.244 -2.106 -4.120) 5.651 2.687 ( 3.244 -2.106 -4.120) 5.651 2.884 ( -3.261 1.231 -1.676) 3.868 2.884 ( 3.261 1.231 -1.676) 3.868 2.938 ( -6.778 -3.808 -0.094) 7.776 2.938 ( 6.778 -3.808 -0.094) 7.776 3.213 ( -6.118 7.185 2.009) 9.648 3.213 ( 6.118 7.185 2.009) 9.648 3.345 ( -5.756 -4.514 0.103) 7.315 3.345 ( 5.756 -4.514 0.103) 7.315 3.440 ( -7.030 2.209 1.635) 7.548 3.440 ( 7.030 2.209 1.635) 7.548 3.509 ( -6.073 -3.212 0.817) 6.918 3.509 ( 6.073 -3.212 0.817) 6.918 4.165 ( -0.574 1.205 -1.632) 2.108 4.165 ( 0.574 1.205 -1.632) 2.108 4.239 ( -3.163 -6.070 1.506) 7.008 4.239 ( 3.163 -6.070 1.506) 7.008 4.898 ( -0.861 22.376 -3.913) 22.732 4.898 ( 0.861 22.376 -3.913) 22.732 5.295 ( -1.630 -10.398 -4.040) 11.273 5.295 ( 1.630 -10.398 -4.040) 11.273 5.514 ( -0.639 7.440 -0.440) 7.480 5.514 ( 0.639 7.440 -0.440) 7.480 5.633 ( -2.855 -8.110 -5.296) 10.098 5.633 ( 2.855 -8.110 -5.296) 10.098 5.888 ( -6.889 -1.049 -4.622) 8.362 5.888 ( 6.889 -1.049 -4.622) 8.362 6.039 ( -0.736 -8.772 -2.300) 9.098 6.039 ( 0.736 -8.772 -2.300) 9.098 6.279 ( -10.598 3.166 -1.441) 11.154 6.279 ( 10.598 3.166 -1.441) 11.154 6.410 ( -4.551 -2.357 2.024) 5.510 6.410 ( 4.551 -2.357 2.024) 5.510 6.688 ( -3.258 4.398 -5.786) 7.965 6.688 ( 3.258 4.398 -5.786) 7.965 6.775 ( -8.091 -4.744 -5.229) 10.738 6.775 ( 8.091 -4.744 -5.229) 10.738 7.114 ( -4.919 10.383 3.905) 12.135 7.114 ( 4.919 10.383 3.905) 12.135 7.322 ( -3.608 -6.942 0.423) 7.835 7.322 ( 3.608 -6.942 0.423) 7.835 7.580 ( -2.630 8.210 4.923) 9.928 7.580 ( 2.630 8.210 4.923) 9.928 7.720 ( -4.240 -5.134 4.684) 8.141 7.720 ( 4.240 -5.134 4.684) 8.141 8.077 ( -10.793 0.451 -2.295) 11.044 8.077 ( 10.793 0.451 -2.295) 11.044 8.120 ( -7.075 -3.225 -5.735) 9.662 8.120 ( 7.075 -3.225 -5.735) 9.662 8.274 ( -7.787 2.582 -9.686) 12.693 8.274 ( 7.787 2.582 -9.686) 12.693 8.324 ( -11.313 -2.516 -11.181) 16.104 8.324 ( 11.313 -2.516 -11.181) 16.104 9.094 ( -4.392 9.327 1.541) 10.424 9.094 ( 4.392 9.327 1.541) 10.424 9.289 ( -5.241 -8.284 4.954) 10.983 9.289 ( 5.241 -8.284 4.954) 10.983 9.514 ( -10.759 7.094 -2.165) 13.068 9.514 ( 10.759 7.094 -2.165) 13.068 9.621 ( -16.972 -3.007 1.465) 17.299 9.621 ( 16.972 -3.007 1.465) 17.299 9.769 ( -11.472 6.236 -0.843) 13.085 9.769 ( 11.472 6.236 -0.843) 13.085 10.000 ( -3.779 -14.695 -3.773) 15.636 10.000 ( 3.779 -14.695 -3.773) 15.636 10.856 ( -5.997 17.173 4.553) 18.751 10.856 ( 5.997 17.173 4.553) 18.751 11.234 ( -1.175 -18.485 10.578) 21.330 11.234 ( 1.175 -18.485 10.578) 21.330 11.888 ( -3.383 2.689 -16.031) 16.603 11.888 ( 3.383 2.689 -16.031) 16.603 11.937 ( -3.891 -2.132 -16.353) 16.944 11.937 ( 3.891 -2.132 -16.353) 16.944 12.384 ( -9.790 18.546 12.103) 24.214 12.384 ( 9.790 18.546 12.103) 24.214 12.784 ( -11.824 -19.534 14.680) 27.146 12.784 ( 11.824 -19.534 14.680) 27.146 13.487 ( -10.843 12.022 8.687) 18.373 13.487 ( 10.843 12.022 8.687) 18.373 13.671 ( -11.536 -5.901 7.622) 15.033 13.671 ( 11.536 -5.901 7.622) 15.033 14.745 ( -10.602 14.025 3.838) 17.995 14.745 ( 10.602 14.025 3.838) 17.995 15.086 ( -8.442 -16.486 4.194) 18.990 15.086 ( 8.442 -16.486 4.194) 18.990 16.165 ( -6.348 4.152 0.061) 7.586 16.165 ( 6.348 4.152 0.061) 7.586 16.242 ( -4.171 -2.924 4.314) 6.675 16.242 ( 4.171 -2.924 4.314) 6.675 18.384 ( -2.080 9.950 -10.262) 14.445 18.384 ( 2.080 9.950 -10.262) 14.445 18.593 ( -0.533 -8.697 -12.026) 14.851 18.593 ( 0.533 -8.697 -12.026) 14.851 20.794 ( -8.775 0.854 -3.159) 9.365 20.794 ( 8.775 0.854 -3.159) 9.366 20.813 ( -8.393 -0.849 -3.247) 9.039 20.813 ( 8.393 -0.849 -3.247) 9.039 ======================= Grid point 81 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 0.000 14.087) 14.087 1.590 ( 0.000 0.000 9.021) 9.021 1.673 ( 0.000 0.000 20.056) 20.056 1.846 ( 0.000 0.000 -5.817) 5.817 2.104 ( 0.000 0.000 11.627) 11.627 2.288 ( 0.000 0.000 -10.192) 10.192 2.316 ( 0.000 0.000 6.526) 6.526 2.393 ( 0.000 0.000 -6.696) 6.696 2.457 ( 0.000 0.000 -6.768) 6.768 2.491 ( 0.000 0.000 -0.503) 0.503 2.698 ( 0.000 0.000 -1.713) 1.713 2.700 ( 0.000 0.000 2.199) 2.199 2.722 ( 0.000 0.000 2.007) 2.007 2.791 ( 0.000 0.000 -1.686) 1.686 2.834 ( 0.000 0.000 -5.562) 5.562 2.867 ( 0.000 0.000 -7.468) 7.468 2.951 ( 0.000 0.000 4.300) 4.300 2.966 ( 0.000 0.000 -2.922) 2.922 2.997 ( 0.000 0.000 0.601) 0.601 3.112 ( 0.000 0.000 0.017) 0.017 3.285 ( 0.000 0.000 7.649) 7.649 3.444 ( 0.000 0.000 -5.805) 5.805 3.565 ( 0.000 0.000 -5.970) 5.970 3.606 ( 0.000 0.000 -7.427) 7.427 3.994 ( 0.000 0.000 -1.198) 1.198 4.036 ( 0.000 0.000 -4.226) 4.226 4.540 ( 0.000 0.000 -4.250) 4.250 4.632 ( 0.000 0.000 -2.498) 2.498 4.871 ( 0.000 0.000 0.819) 0.819 4.975 ( 0.000 0.000 -0.808) 0.808 4.984 ( 0.000 0.000 -1.455) 1.455 5.156 ( 0.000 0.000 -8.905) 8.905 5.162 ( 0.000 0.000 5.062) 5.062 5.177 ( 0.000 0.000 -3.413) 3.413 5.274 ( 0.000 0.000 -1.104) 1.104 5.391 ( 0.000 0.000 -1.804) 1.804 5.392 ( 0.000 0.000 0.116) 0.116 5.570 ( 0.000 0.000 -11.630) 11.630 5.791 ( 0.000 0.000 14.205) 14.205 5.825 ( 0.000 0.000 3.767) 3.767 5.976 ( 0.000 0.000 -2.547) 2.547 6.141 ( 0.000 0.000 3.797) 3.797 6.449 ( 0.000 0.000 3.076) 3.076 6.463 ( 0.000 0.000 2.430) 2.430 6.494 ( 0.000 0.000 2.170) 2.170 6.520 ( 0.000 0.000 -7.171) 7.171 6.871 ( 0.000 0.000 -0.142) 0.142 6.894 ( 0.000 0.000 -1.555) 1.555 7.003 ( 0.000 0.000 27.790) 27.790 7.019 ( 0.000 0.000 -2.465) 2.465 7.083 ( 0.000 0.000 2.536) 2.536 7.410 ( 0.000 0.000 11.332) 11.332 7.421 ( 0.000 0.000 28.229) 28.229 7.556 ( 0.000 0.000 1.160) 1.160 7.920 ( 0.000 0.000 8.935) 8.935 7.939 ( 0.000 0.000 -4.715) 4.715 7.963 ( 0.000 0.000 2.943) 2.943 8.266 ( 0.000 0.000 -10.703) 10.703 8.337 ( 0.000 0.000 -0.188) 0.188 8.621 ( 0.000 0.000 10.984) 10.984 8.649 ( 0.000 0.000 2.438) 2.438 8.777 ( 0.000 0.000 6.860) 6.860 8.880 ( 0.000 0.000 -3.643) 3.643 8.962 ( 0.000 0.000 0.148) 0.148 9.080 ( 0.000 0.000 13.533) 13.533 9.171 ( 0.000 0.000 8.841) 8.841 9.198 ( 0.000 0.000 22.590) 22.590 9.284 ( 0.000 0.000 -12.332) 12.332 9.349 ( 0.000 0.000 -35.353) 35.353 9.503 ( 0.000 0.000 2.503) 2.503 9.549 ( 0.000 0.000 -8.242) 8.242 9.721 ( 0.000 0.000 -8.943) 8.943 10.018 ( 0.000 0.000 -1.815) 1.815 10.176 ( 0.000 0.000 -2.114) 2.114 10.177 ( 0.000 0.000 -18.852) 18.852 10.204 ( 0.000 0.000 -17.269) 17.269 10.500 ( 0.000 0.000 14.688) 14.688 11.012 ( 0.000 0.000 19.390) 19.390 11.320 ( 0.000 0.000 -24.678) 24.678 11.398 ( 0.000 0.000 -1.413) 1.413 11.572 ( 0.000 0.000 3.935) 3.935 11.664 ( 0.000 0.000 0.462) 0.462 12.015 ( 0.000 0.000 1.155) 1.155 12.027 ( 0.000 0.000 0.336) 0.336 12.134 ( 0.000 0.000 -3.106) 3.106 12.140 ( 0.000 0.000 -4.040) 4.040 12.297 ( 0.000 0.000 13.658) 13.658 12.462 ( 0.000 0.000 29.681) 29.681 12.643 ( 0.000 0.000 -2.907) 2.907 13.217 ( 0.000 0.000 -4.938) 4.938 13.542 ( 0.000 0.000 3.973) 3.973 13.759 ( 0.000 0.000 -6.033) 6.033 14.149 ( 0.000 0.000 25.668) 25.668 14.734 ( 0.000 0.000 -6.486) 6.486 15.117 ( 0.000 0.000 22.473) 22.473 15.670 ( 0.000 0.000 -2.782) 2.782 15.949 ( 0.000 0.000 8.172) 8.172 16.458 ( 0.000 0.000 -14.704) 14.704 17.657 ( 0.000 0.000 -0.079) 0.079 17.658 ( 0.000 0.000 -0.072) 0.072 17.762 ( 0.000 0.000 -0.341) 0.341 17.826 ( 0.000 0.000 -1.770) 1.770 18.533 ( 0.000 0.000 6.973) 6.973 18.916 ( 0.000 0.000 -9.204) 9.204 19.078 ( 0.000 0.000 -5.413) 5.413 19.127 ( 0.000 0.000 -11.617) 11.617 21.664 ( 0.000 0.000 3.201) 3.201 21.717 ( 0.000 0.000 -0.168) 0.168 ======================= Grid point 82 (32/50) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 1.656 0.000 16.006) 16.091 1.658 ( 5.818 0.000 6.374) 8.629 1.816 ( 11.341 0.000 16.163) 19.745 1.898 ( 4.605 0.000 -6.549) 8.006 2.205 ( 8.495 0.000 7.856) 11.571 2.362 ( 4.260 0.000 7.469) 8.598 2.367 ( 6.437 0.000 -7.759) 10.082 2.448 ( 3.933 0.000 -7.788) 8.725 2.487 ( 2.529 0.000 -4.782) 5.410 2.507 ( 1.690 0.000 -1.532) 2.281 2.590 ( -2.726 0.000 1.809) 3.272 2.645 ( -5.975 0.000 1.933) 6.280 2.689 ( -8.008 0.000 -0.386) 8.017 2.754 ( -1.302 0.000 -4.239) 4.434 2.813 ( -1.390 0.000 -5.303) 5.483 2.894 ( 1.736 0.000 -5.902) 6.152 2.957 ( 1.771 0.000 7.047) 7.266 2.977 ( 1.198 0.000 -2.474) 2.748 3.026 ( 2.057 0.000 0.157) 2.063 3.118 ( 0.462 0.000 -2.832) 2.869 3.312 ( 3.431 0.000 10.690) 11.228 3.482 ( 2.887 0.000 -5.018) 5.789 3.564 ( -0.329 0.000 -5.299) 5.310 3.633 ( 2.158 0.000 -7.719) 8.015 4.005 ( 1.529 0.000 -1.008) 1.831 4.053 ( 1.336 0.000 -3.109) 3.384 4.446 ( -5.188 0.000 -1.895) 5.523 4.603 ( -3.459 0.000 -4.172) 5.420 4.880 ( -5.896 0.000 1.059) 5.990 4.947 ( -5.435 0.000 -3.581) 6.509 5.004 ( 8.745 0.000 -1.880) 8.945 5.197 ( 2.899 0.000 5.522) 6.237 5.204 ( 3.901 0.000 -6.650) 7.710 5.241 ( 5.912 0.000 -1.967) 6.231 5.328 ( 5.731 0.000 -2.369) 6.202 5.345 ( -0.549 0.000 -1.376) 1.481 5.431 ( 0.807 0.000 -2.226) 2.368 5.634 ( 4.314 0.000 -11.348) 12.140 5.852 ( 5.282 0.000 12.133) 13.233 5.920 ( 7.593 0.000 4.107) 8.632 6.051 ( 6.292 0.000 -2.021) 6.609 6.092 ( -3.793 0.000 6.406) 7.445 6.436 ( -0.240 0.000 3.447) 3.456 6.485 ( 1.058 0.000 1.424) 1.774 6.490 ( -0.482 0.000 -3.965) 3.994 6.575 ( 3.354 0.000 -4.489) 5.604 6.835 ( -2.286 0.000 3.528) 4.204 6.974 ( 6.241 0.000 -4.422) 7.649 7.013 ( -1.989 0.000 4.702) 5.105 7.042 ( 4.705 0.000 23.182) 23.655 7.209 ( 9.983 0.000 0.184) 9.985 7.464 ( 6.874 0.000 18.165) 19.422 7.521 ( 9.287 0.000 11.892) 15.088 7.678 ( 10.133 0.000 1.409) 10.230 7.775 ( -11.471 0.000 10.950) 15.858 7.929 ( -0.332 0.000 -1.748) 1.779 7.946 ( -2.457 0.000 0.409) 2.491 8.102 ( -12.726 0.000 -1.550) 12.820 8.278 ( -6.806 0.000 -6.698) 9.549 8.445 ( -13.301 0.000 7.183) 15.117 8.587 ( -6.363 0.000 -1.078) 6.454 8.623 ( -11.890 0.000 0.834) 11.920 8.645 ( -18.607 0.000 -2.920) 18.834 9.013 ( 3.280 0.000 2.151) 3.923 9.042 ( -5.542 0.000 0.693) 5.585 9.189 ( -6.406 0.000 -1.179) 6.513 9.207 ( -3.771 0.000 6.928) 7.887 9.220 ( 0.700 0.000 -3.763) 3.827 9.319 ( 1.670 0.000 -4.743) 5.029 9.514 ( -3.115 0.000 -0.833) 3.225 9.519 ( -0.930 0.000 -6.725) 6.789 9.536 ( -9.318 0.000 -0.896) 9.361 10.088 ( 3.427 0.000 -5.814) 6.748 10.122 ( -0.218 0.000 -0.206) 0.300 10.181 ( -0.771 0.000 -19.192) 19.208 10.282 ( 1.644 0.000 -12.996) 13.099 10.474 ( -1.934 0.000 14.438) 14.567 11.156 ( 12.370 0.000 16.568) 20.676 11.208 ( -8.842 0.000 -20.081) 21.942 11.446 ( 4.339 0.000 0.903) 4.432 11.584 ( 1.340 0.000 7.159) 7.283 11.786 ( 9.572 0.000 -1.566) 9.700 11.932 ( -5.982 0.000 0.186) 5.985 11.989 ( -2.167 0.000 -1.571) 2.676 12.085 ( -4.821 0.000 -5.692) 7.460 12.087 ( -4.989 0.000 -6.446) 8.151 12.470 ( 14.572 0.000 11.187) 18.371 12.586 ( 10.562 0.000 28.870) 30.742 12.728 ( 7.586 0.000 -0.834) 7.632 13.309 ( 7.623 0.000 -4.244) 8.725 13.601 ( 4.796 0.000 4.481) 6.563 13.827 ( 5.398 0.000 -5.659) 7.821 14.196 ( 4.387 0.000 23.754) 24.155 14.742 ( 0.671 0.000 -6.167) 6.204 15.138 ( 1.952 0.000 20.517) 20.610 15.654 ( -1.612 0.000 -2.414) 2.903 15.942 ( -0.460 0.000 7.370) 7.385 16.414 ( -4.005 0.000 -13.753) 14.325 17.041 ( -26.670 0.000 5.844) 27.303 17.090 ( -24.393 0.000 1.796) 24.459 18.321 ( 15.226 0.000 -2.778) 15.477 18.376 ( 8.961 0.000 -4.211) 9.901 18.740 ( 31.967 0.000 0.480) 31.971 18.985 ( -8.383 0.000 -5.816) 10.203 18.994 ( 13.208 0.000 -7.941) 15.412 19.034 ( -8.347 0.000 -10.984) 13.796 21.596 ( -6.233 0.000 2.696) 6.791 21.631 ( -7.658 0.000 0.480) 7.673 ======================= Grid point 83 (33/50) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 5.520 0.000 16.342) 17.249 1.789 ( 5.017 0.000 1.451) 5.223 2.005 ( 3.847 0.000 -9.092) 9.872 2.029 ( 5.958 0.000 5.940) 8.413 2.371 ( 3.582 0.000 2.422) 4.324 2.437 ( -2.406 0.000 -0.660) 2.495 2.453 ( -0.884 0.000 1.585) 1.815 2.496 ( 1.084 0.000 2.608) 2.824 2.501 ( 2.842 0.000 0.982) 3.007 2.533 ( -0.626 0.000 1.392) 1.527 2.552 ( 1.327 0.000 0.151) 1.336 2.633 ( 6.428 0.000 3.853) 7.494 2.638 ( 6.722 0.000 -1.789) 6.956 2.708 ( -1.969 0.000 -8.429) 8.656 2.851 ( 6.174 0.000 -9.125) 11.018 2.924 ( 0.942 0.000 -1.536) 1.802 3.005 ( 1.296 0.000 -1.247) 1.799 3.034 ( 5.422 0.000 5.686) 7.857 3.099 ( 5.501 0.000 0.994) 5.590 3.144 ( 2.574 0.000 -4.210) 4.935 3.445 ( 7.841 0.000 10.648) 13.224 3.536 ( -2.565 0.000 -3.939) 4.700 3.537 ( 2.354 0.000 1.065) 2.584 3.673 ( 0.916 0.000 -7.607) 7.662 4.064 ( 3.292 0.000 -1.806) 3.755 4.091 ( 2.393 0.000 -1.941) 3.081 4.345 ( -4.263 0.000 -0.038) 4.264 4.522 ( -3.446 0.000 -3.257) 4.742 4.746 ( -6.495 0.000 0.174) 6.497 4.802 ( -7.480 0.000 -1.713) 7.673 5.161 ( 6.349 0.000 -3.397) 7.200 5.240 ( 1.206 0.000 3.326) 3.538 5.286 ( 3.213 0.000 -8.029) 8.648 5.387 ( 3.848 0.000 -2.477) 4.576 5.427 ( -1.066 0.000 -2.957) 3.144 5.429 ( 11.637 0.000 1.580) 11.744 5.502 ( 9.503 0.000 -2.386) 9.798 5.692 ( 0.634 0.000 -11.399) 11.417 5.979 ( 2.545 0.000 10.742) 11.039 6.014 ( 0.385 0.000 5.506) 5.519 6.087 ( 7.270 0.000 4.465) 8.531 6.193 ( 6.046 0.000 -1.058) 6.138 6.451 ( -3.629 0.000 -5.623) 6.692 6.452 ( 1.619 0.000 2.666) 3.119 6.488 ( -1.136 0.000 -0.576) 1.273 6.611 ( -0.266 0.000 -7.597) 7.602 6.801 ( 0.151 0.000 5.557) 5.559 6.943 ( -3.536 0.000 4.401) 5.646 7.110 ( 4.692 0.000 -7.253) 8.638 7.217 ( 10.930 0.000 15.057) 18.606 7.338 ( -2.242 0.000 -1.023) 2.464 7.503 ( -14.089 0.000 -2.056) 14.238 7.694 ( 8.548 0.000 10.893) 13.847 7.718 ( 7.246 0.000 4.967) 8.785 7.879 ( 6.631 0.000 8.769) 10.994 7.885 ( -5.059 0.000 7.548) 9.086 7.916 ( 5.008 0.000 1.610) 5.260 7.955 ( 0.559 0.000 10.340) 10.355 8.022 ( -13.767 0.000 -9.010) 16.454 8.161 ( -23.952 0.000 -1.298) 23.987 8.224 ( -3.871 0.000 -1.006) 4.000 8.358 ( -9.657 0.000 -14.084) 17.077 8.494 ( -3.096 0.000 -4.907) 5.803 8.745 ( -19.003 0.000 -16.634) 25.255 9.015 ( -4.946 0.000 0.124) 4.948 9.105 ( 1.185 0.000 -3.765) 3.947 9.155 ( -6.388 0.000 3.020) 7.066 9.178 ( 2.137 0.000 13.286) 13.457 9.311 ( -4.501 0.000 -2.157) 4.991 9.388 ( 3.789 0.000 7.594) 8.487 9.542 ( 0.633 0.000 6.640) 6.670 9.558 ( 3.626 0.000 -1.803) 4.050 10.104 ( -6.561 0.000 -15.889) 17.191 10.105 ( -1.295 0.000 -9.380) 9.469 10.150 ( 0.916 0.000 1.017) 1.369 10.267 ( -1.998 0.000 -6.503) 6.804 10.445 ( -0.193 0.000 12.049) 12.051 10.999 ( -10.194 0.000 -13.933) 17.264 11.456 ( 14.168 0.000 12.299) 18.762 11.559 ( 5.179 0.000 5.180) 7.325 11.637 ( 1.452 0.000 4.206) 4.449 11.794 ( -6.400 0.000 -4.624) 7.896 11.813 ( -6.202 0.000 -4.511) 7.669 11.950 ( -7.124 0.000 -9.979) 12.261 11.991 ( -1.202 0.000 -3.593) 3.789 12.116 ( 11.780 0.000 -2.681) 12.081 12.839 ( 18.225 0.000 7.969) 19.891 12.862 ( 14.863 0.000 26.380) 30.279 12.940 ( 12.282 0.000 3.344) 12.730 13.480 ( 7.173 0.000 -1.432) 7.314 13.699 ( 3.579 0.000 5.660) 6.697 13.934 ( 3.700 0.000 -4.278) 5.656 14.330 ( 7.907 0.000 17.749) 19.431 14.754 ( 0.264 0.000 -5.020) 5.027 15.197 ( 3.539 0.000 15.404) 15.805 15.597 ( -3.792 0.000 -1.331) 4.019 15.938 ( 0.337 0.000 5.137) 5.148 16.301 ( -6.241 0.000 -11.010) 12.656 16.612 ( -14.143 0.000 7.343) 15.936 16.686 ( -13.992 0.000 2.401) 14.197 18.296 ( -6.476 0.000 -1.318) 6.609 18.380 ( -7.906 0.000 -7.459) 10.869 18.756 ( -12.187 0.000 -7.005) 14.057 18.806 ( -12.250 0.000 -10.080) 15.864 19.519 ( 35.897 0.000 -5.419) 36.304 19.556 ( 32.990 0.000 -5.970) 33.526 21.412 ( -10.885 0.000 1.402) 10.975 21.419 ( -11.867 0.000 0.874) 11.899 ======================= Grid point 84 (34/50) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 6.768 0.000 8.557) 10.910 1.829 ( -0.365 0.000 -1.175) 1.231 1.975 ( -6.272 0.000 -8.135) 10.272 2.002 ( -6.631 0.000 -4.050) 7.769 2.395 ( 3.740 0.000 2.550) 4.527 2.456 ( 4.559 0.000 9.017) 10.105 2.474 ( 4.510 0.000 -2.619) 5.215 2.512 ( -0.024 0.000 2.324) 2.324 2.550 ( 0.263 0.000 -1.024) 1.057 2.570 ( 0.586 0.000 -0.408) 0.714 2.601 ( 3.109 0.000 -1.401) 3.410 2.668 ( -2.619 0.000 -1.027) 2.813 2.803 ( 6.844 0.000 4.969) 8.457 2.820 ( 8.556 0.000 -1.611) 8.706 2.963 ( 2.848 0.000 1.361) 3.156 2.968 ( 3.274 0.000 -8.141) 8.775 3.037 ( 3.094 0.000 5.885) 6.649 3.173 ( 6.188 0.000 -1.229) 6.309 3.236 ( 5.329 0.000 -3.326) 6.282 3.254 ( 7.468 0.000 4.182) 8.559 3.445 ( -4.886 0.000 -4.423) 6.590 3.508 ( 0.914 0.000 5.809) 5.881 3.640 ( 3.136 0.000 7.432) 8.066 3.646 ( -3.825 0.000 -5.776) 6.927 4.093 ( -0.752 0.000 -3.106) 3.195 4.123 ( -1.115 0.000 -3.205) 3.393 4.331 ( 4.723 0.000 5.487) 7.240 4.482 ( -0.358 0.000 0.471) 0.592 4.622 ( -4.741 0.000 -0.708) 4.793 4.651 ( -6.219 0.000 -0.495) 6.239 5.263 ( 3.030 0.000 -2.829) 4.146 5.271 ( 2.110 0.000 1.060) 2.362 5.334 ( 1.064 0.000 -5.479) 5.581 5.391 ( -2.243 0.000 -3.126) 3.847 5.482 ( 4.837 0.000 -5.737) 7.504 5.664 ( -2.916 0.000 -10.992) 11.372 5.682 ( 9.760 0.000 -0.229) 9.763 5.718 ( 10.384 0.000 -1.584) 10.504 5.955 ( 3.410 0.000 2.486) 4.220 6.140 ( 6.015 0.000 3.557) 6.988 6.217 ( 5.332 0.000 3.085) 6.161 6.297 ( 4.328 0.000 -0.312) 4.339 6.352 ( -5.133 0.000 -5.843) 7.778 6.433 ( -3.863 0.000 -1.001) 3.990 6.468 ( -1.324 0.000 -1.424) 1.945 6.540 ( -8.142 0.000 -16.401) 18.311 6.852 ( -4.841 0.000 3.801) 6.155 6.863 ( 5.474 0.000 2.542) 6.035 7.122 ( -3.297 0.000 -6.827) 7.581 7.143 ( -12.083 0.000 -0.917) 12.118 7.258 ( -4.352 0.000 -7.075) 8.307 7.440 ( 9.069 0.000 10.555) 13.916 7.513 ( -25.766 0.000 -4.979) 26.243 7.727 ( -2.028 0.000 4.296) 4.750 7.768 ( -5.995 0.000 8.307) 10.245 7.891 ( 1.019 0.000 -4.842) 4.948 7.893 ( 2.819 0.000 -0.279) 2.833 7.972 ( 0.677 0.000 -1.987) 2.100 8.012 ( 3.537 0.000 1.728) 3.937 8.103 ( 4.420 0.000 -0.193) 4.425 8.206 ( 1.789 0.000 0.070) 1.791 8.333 ( 0.458 0.000 0.411) 0.616 8.363 ( -8.647 0.000 -2.127) 8.904 8.446 ( -5.469 0.000 -2.115) 5.864 8.944 ( -0.261 0.000 2.361) 2.376 9.055 ( -1.365 0.000 -1.872) 2.316 9.188 ( 4.996 0.000 0.980) 5.091 9.275 ( -0.030 0.000 -5.649) 5.649 9.323 ( 11.583 0.000 8.384) 14.299 9.479 ( 4.892 0.000 5.331) 7.235 9.565 ( 2.863 0.000 6.870) 7.442 9.613 ( 0.702 0.000 2.877) 2.961 9.918 ( -10.801 0.000 -8.889) 13.988 9.984 ( -9.906 0.000 -8.642) 13.146 10.175 ( 1.547 0.000 1.343) 2.049 10.235 ( -1.116 0.000 -1.217) 1.651 10.485 ( 4.108 0.000 6.468) 7.662 10.790 ( -9.358 0.000 -7.305) 11.872 11.572 ( -4.703 0.000 -8.338) 9.573 11.585 ( -1.960 0.000 -2.040) 2.829 11.664 ( -7.582 0.000 -10.995) 13.356 11.677 ( -0.312 0.000 2.788) 2.805 11.730 ( 4.743 0.000 0.192) 4.747 11.839 ( -1.333 0.000 -3.804) 4.031 12.102 ( 9.723 0.000 8.224) 12.734 12.307 ( 4.530 0.000 0.152) 4.532 13.144 ( 11.358 0.000 6.472) 13.072 13.189 ( 15.115 0.000 20.887) 25.782 13.242 ( 12.489 0.000 2.301) 12.699 13.563 ( -0.206 0.000 4.548) 4.553 13.751 ( 2.370 0.000 7.417) 7.787 13.956 ( -1.963 0.000 -1.233) 2.319 14.507 ( 8.271 0.000 9.488) 12.587 14.739 ( -2.031 0.000 -2.505) 3.225 15.282 ( 4.408 0.000 9.094) 10.106 15.498 ( -5.324 0.000 0.470) 5.345 15.967 ( 2.549 0.000 1.887) 3.172 16.166 ( -6.233 0.000 -6.826) 9.243 16.419 ( -4.706 0.000 6.376) 7.924 16.476 ( -6.555 0.000 3.258) 7.321 18.150 ( -6.110 0.000 -4.852) 7.802 18.188 ( -8.193 0.000 -7.974) 11.432 18.523 ( -8.439 0.000 -8.709) 12.127 18.562 ( -9.633 0.000 -9.991) 13.878 20.208 ( 28.972 0.000 -3.830) 29.225 20.221 ( 28.519 0.000 -4.683) 28.901 21.131 ( -15.597 0.000 -0.108) 15.598 21.136 ( -15.380 0.000 -0.290) 15.383 ======================= Grid point 85 (35/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -3.644 0.000 -3.840) 5.294 1.851 ( 3.644 0.000 -3.840) 5.294 1.856 ( -6.214 0.000 -0.730) 6.257 1.856 ( 6.214 0.000 -0.730) 6.257 2.498 ( -4.479 0.000 -0.299) 4.489 2.498 ( 4.479 0.000 -0.299) 4.489 2.540 ( -1.745 0.000 3.082) 3.542 2.540 ( 1.745 0.000 3.082) 3.542 2.583 ( -4.564 0.000 3.420) 5.703 2.583 ( 4.564 0.000 3.420) 5.703 2.584 ( -4.284 0.000 -3.971) 5.842 2.584 ( 4.284 0.000 -3.971) 5.842 2.928 ( -5.053 0.000 4.535) 6.790 2.928 ( 5.053 0.000 4.535) 6.790 2.962 ( -4.043 0.000 -2.669) 4.844 2.962 ( 4.043 0.000 -2.669) 4.844 3.204 ( -9.414 0.000 6.032) 11.181 3.204 ( 9.414 0.000 6.032) 11.181 3.268 ( -2.654 0.000 -4.493) 5.219 3.268 ( 2.654 0.000 -4.493) 5.219 3.513 ( -8.122 0.000 -3.938) 9.026 3.513 ( 8.122 0.000 -3.938) 9.026 3.596 ( -5.874 0.000 7.981) 9.909 3.596 ( 5.874 0.000 7.981) 9.909 4.083 ( -1.153 0.000 -4.622) 4.764 4.083 ( 1.153 0.000 -4.622) 4.764 4.453 ( -3.915 0.000 5.504) 6.754 4.453 ( 3.915 0.000 5.504) 6.754 4.572 ( -0.620 0.000 -0.552) 0.830 4.572 ( 0.620 0.000 -0.552) 0.830 5.315 ( -2.263 0.000 -1.056) 2.497 5.315 ( 2.263 0.000 -1.056) 2.497 5.331 ( -3.220 0.000 -2.017) 3.800 5.331 ( 3.220 0.000 -2.017) 3.800 5.583 ( -4.492 0.000 -8.895) 9.965 5.583 ( 4.492 0.000 -8.895) 9.965 5.808 ( -1.352 0.000 -3.898) 4.126 5.808 ( 1.352 0.000 -3.898) 4.126 6.202 ( -13.680 0.000 -8.633) 16.176 6.202 ( 13.680 0.000 -8.633) 16.176 6.272 ( -8.894 0.000 -2.292) 9.184 6.272 ( 8.894 0.000 -2.292) 9.184 6.331 ( -5.481 0.000 0.364) 5.493 6.331 ( 5.481 0.000 0.364) 5.493 6.393 ( -4.658 0.000 -2.220) 5.160 6.393 ( 4.658 0.000 -2.220) 5.160 6.912 ( -11.419 0.000 2.188) 11.626 6.912 ( 11.419 0.000 2.188) 11.626 7.005 ( -6.985 0.000 -2.161) 7.312 7.005 ( 6.985 0.000 -2.161) 7.312 7.204 ( -1.553 0.000 -10.142) 10.260 7.204 ( 1.553 0.000 -10.142) 10.260 7.607 ( -7.495 0.000 7.878) 10.873 7.607 ( 7.495 0.000 7.878) 10.873 7.804 ( -8.072 0.000 -0.986) 8.132 7.804 ( 8.072 0.000 -0.986) 8.132 7.965 ( -2.613 0.000 -7.453) 7.898 7.965 ( 2.613 0.000 -7.453) 7.898 8.072 ( -4.819 0.000 -7.755) 9.130 8.072 ( 4.819 0.000 -7.755) 9.130 8.273 ( -4.550 0.000 7.578) 8.839 8.273 ( 4.550 0.000 7.578) 8.839 8.360 ( -3.856 0.000 9.365) 10.128 8.360 ( 3.856 0.000 9.365) 10.128 9.001 ( -3.917 0.000 2.862) 4.851 9.001 ( 3.917 0.000 2.862) 4.851 9.271 ( -1.610 0.000 -5.489) 5.721 9.271 ( 1.610 0.000 -5.489) 5.721 9.552 ( -4.173 0.000 4.918) 6.450 9.552 ( 4.173 0.000 4.918) 6.450 9.659 ( -11.703 0.000 -0.615) 11.719 9.659 ( 11.703 0.000 -0.615) 11.719 9.730 ( -12.206 0.000 0.189) 12.207 9.730 ( 12.206 0.000 0.189) 12.207 10.208 ( -1.454 0.000 0.223) 1.471 10.208 ( 1.454 0.000 0.223) 1.471 10.610 ( -7.420 0.000 -0.356) 7.429 10.610 ( 7.420 0.000 -0.356) 7.429 11.542 ( -2.633 0.000 -12.279) 12.559 11.542 ( 2.633 0.000 -12.279) 12.559 11.588 ( -3.154 0.000 -8.058) 8.654 11.588 ( 3.154 0.000 -8.058) 8.654 11.830 ( -1.948 0.000 5.543) 5.876 11.830 ( 1.948 0.000 5.543) 5.876 12.287 ( -5.965 0.000 6.138) 8.560 12.287 ( 5.965 0.000 6.138) 8.560 13.326 ( -4.333 0.000 3.169) 5.368 13.326 ( 4.333 0.000 3.169) 5.368 13.459 ( -9.436 0.000 12.777) 15.884 13.459 ( 9.436 0.000 12.777) 15.884 13.855 ( -6.698 0.000 4.283) 7.950 13.855 ( 6.698 0.000 4.283) 7.950 14.658 ( -5.651 0.000 2.223) 6.072 14.658 ( 5.651 0.000 2.223) 6.072 15.384 ( -5.204 0.000 3.731) 6.404 15.384 ( 5.204 0.000 3.731) 6.404 16.047 ( -4.847 0.000 -2.161) 5.307 16.047 ( 4.847 0.000 -2.161) 5.307 16.390 ( -1.581 0.000 4.878) 5.128 16.390 ( 1.581 0.000 4.878) 5.128 18.086 ( -0.861 0.000 -7.477) 7.526 18.086 ( 0.861 0.000 -7.477) 7.526 18.441 ( -1.104 0.000 -9.917) 9.978 18.441 ( 1.104 0.000 -9.917) 9.978 20.730 ( -5.281 0.000 -1.885) 5.607 20.730 ( 5.281 0.000 -1.885) 5.608 20.761 ( -5.219 0.000 -2.331) 5.715 20.761 ( 5.218 0.000 -2.331) 5.715 ======================= Grid point 90 (36/50) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 0.914 15.100) 15.127 1.545 ( 0.000 -3.283 12.840) 13.253 1.763 ( 0.000 8.216 18.071) 19.852 1.939 ( 0.000 8.095 -6.653) 10.478 1.969 ( 0.000 -10.523 14.525) 17.936 2.129 ( 0.000 -9.760 -3.976) 10.539 2.337 ( 0.000 3.449 -9.746) 10.339 2.414 ( 0.000 -3.578 -8.011) 8.774 2.518 ( 0.000 3.203 -2.131) 3.847 2.572 ( 0.000 8.397 -3.465) 9.084 2.624 ( 0.000 -6.226 3.333) 7.062 2.705 ( 0.000 1.043 2.501) 2.710 2.717 ( 0.000 -4.301 -5.956) 7.346 2.727 ( 0.000 -2.848 -0.240) 2.859 2.807 ( 0.000 0.806 -2.581) 2.704 2.824 ( 0.000 -1.323 -2.986) 3.266 3.044 ( 0.000 6.178 -1.544) 6.368 3.054 ( 0.000 3.864 -1.068) 4.009 3.077 ( 0.000 4.587 0.170) 4.590 3.176 ( 0.000 -1.915 -3.539) 4.023 3.281 ( 0.000 7.299 9.600) 12.059 3.436 ( 0.000 0.086 -5.538) 5.539 3.511 ( 0.000 -8.665 -2.223) 8.945 3.513 ( 0.000 -4.440 -5.503) 7.071 3.998 ( 0.000 0.646 -1.785) 1.898 4.021 ( 0.000 -1.254 -3.275) 3.507 4.536 ( 0.000 1.288 -3.316) 3.557 4.592 ( 0.000 -3.223 -3.622) 4.848 4.877 ( 0.000 1.909 1.615) 2.500 4.948 ( 0.000 -4.197 2.181) 4.730 5.127 ( 0.000 9.674 0.723) 9.701 5.162 ( 0.000 0.690 -2.983) 3.062 5.214 ( 0.000 -0.445 -1.554) 1.616 5.230 ( 0.000 10.112 -2.382) 10.389 5.286 ( 0.000 2.984 -2.803) 4.094 5.473 ( 0.000 6.128 1.675) 6.353 5.477 ( 0.000 -7.595 -1.625) 7.767 5.592 ( 0.000 0.709 -3.396) 3.469 5.703 ( 0.000 5.799 1.409) 5.968 5.915 ( 0.000 4.056 -1.612) 4.364 5.934 ( 0.000 -2.073 2.022) 2.896 6.018 ( 0.000 -9.238 4.925) 10.469 6.140 ( 0.000 -12.478 -5.463) 13.622 6.266 ( 0.000 -11.267 -4.766) 12.233 6.661 ( 0.000 4.019 1.401) 4.257 6.679 ( 0.000 5.626 4.574) 7.251 6.785 ( 0.000 -0.788 -2.516) 2.637 6.875 ( 0.000 -3.409 -3.545) 4.918 7.080 ( 0.000 2.457 1.507) 2.882 7.084 ( 0.000 0.555 3.543) 3.586 7.132 ( 0.000 9.457 28.176) 29.721 7.313 ( 0.000 -7.554 25.191) 26.299 7.425 ( 0.000 2.204 10.815) 11.037 7.520 ( 0.000 -5.631 10.616) 12.017 7.840 ( 0.000 2.894 4.569) 5.408 7.925 ( 0.000 -3.646 3.351) 4.953 8.169 ( 0.000 7.056 -7.817) 10.530 8.240 ( 0.000 -2.115 -9.179) 9.419 8.392 ( 0.000 6.743 4.124) 7.904 8.540 ( 0.000 -5.676 5.820) 8.130 8.707 ( 0.000 3.611 2.285) 4.273 8.803 ( 0.000 -5.342 -2.053) 5.723 8.843 ( 0.000 5.211 9.026) 10.423 8.940 ( 0.000 -3.413 8.475) 9.137 9.152 ( 0.000 4.086 14.591) 15.152 9.190 ( 0.000 -0.824 22.124) 22.140 9.212 ( 0.000 5.126 -8.567) 9.983 9.315 ( 0.000 -3.100 -32.390) 32.537 9.328 ( 0.000 4.259 -11.260) 12.038 9.456 ( 0.000 -6.575 -5.813) 8.776 9.619 ( 0.000 8.102 0.861) 8.148 9.737 ( 0.000 -0.314 -3.505) 3.519 9.989 ( 0.000 -3.253 -2.104) 3.874 9.996 ( 0.000 -7.494 -3.516) 8.278 10.200 ( 0.000 0.555 -20.330) 20.338 10.223 ( 0.000 -0.687 -20.472) 20.483 10.625 ( 0.000 10.134 14.666) 17.827 10.860 ( 0.000 -11.771 14.390) 18.591 11.331 ( 0.000 0.503 -15.548) 15.556 11.357 ( 0.000 -2.361 -6.132) 6.571 11.618 ( 0.000 2.828 3.941) 4.850 11.657 ( 0.000 -0.939 2.086) 2.287 12.013 ( 0.000 -0.061 1.419) 1.421 12.018 ( 0.000 -0.556 1.295) 1.409 12.136 ( 0.000 0.145 -3.697) 3.700 12.139 ( 0.000 -0.094 -4.028) 4.029 12.344 ( 0.000 4.013 16.416) 16.900 12.426 ( 0.000 -3.209 23.107) 23.328 12.771 ( 0.000 11.031 -0.884) 11.067 13.035 ( 0.000 -13.352 -2.018) 13.503 13.648 ( 0.000 6.350 0.067) 6.350 13.738 ( 0.000 -2.379 -3.955) 4.616 14.325 ( 0.000 15.762 23.070) 27.940 14.658 ( 0.000 -11.741 9.796) 15.291 15.159 ( 0.000 8.826 8.906) 12.538 15.456 ( 0.000 -16.390 -0.014) 16.390 16.049 ( 0.000 7.878 3.119) 8.473 16.266 ( 0.000 -13.147 -5.741) 14.346 17.657 ( 0.000 0.023 -0.073) 0.076 17.658 ( 0.000 -0.022 -0.072) 0.075 17.830 ( 0.000 5.116 -0.966) 5.206 17.889 ( 0.000 1.185 -3.343) 3.546 18.688 ( 0.000 14.206 0.264) 14.208 18.947 ( 0.000 0.421 -9.755) 9.764 19.004 ( 0.000 -9.142 -7.453) 11.795 19.040 ( 0.000 -3.400 -6.222) 7.091 21.677 ( 0.000 1.168 2.385) 2.655 21.704 ( 0.000 -1.194 0.707) 1.388 ======================= Grid point 91 (37/50) ======================= q-point: ( 0.12 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 3.246 2.360 15.376) 15.891 1.606 ( 5.437 -4.080 10.763) 12.730 1.883 ( 9.292 5.746 13.547) 17.404 1.948 ( 3.084 2.565 -2.063) 4.511 2.130 ( 11.453 -3.890 6.657) 13.807 2.203 ( 7.042 -8.508 -1.888) 11.205 2.396 ( 4.649 1.929 -6.735) 8.408 2.433 ( 1.644 -1.835 -5.137) 5.697 2.546 ( 1.381 2.607 1.368) 3.252 2.574 ( 0.009 4.594 -7.107) 8.463 2.588 ( -1.386 -0.950 3.970) 4.311 2.657 ( -5.360 -1.834 -2.436) 6.167 2.670 ( -4.417 0.569 0.360) 4.468 2.721 ( -0.847 -2.984 -1.763) 3.568 2.794 ( 0.028 -2.432 -3.978) 4.663 2.796 ( -0.310 -1.021 -5.291) 5.398 3.045 ( -0.272 6.619 -0.668) 6.659 3.073 ( 1.867 4.046 -0.308) 4.466 3.092 ( 1.628 3.579 0.959) 4.047 3.159 ( -0.963 -1.607 -3.053) 3.582 3.330 ( 4.444 6.403 8.779) 11.740 3.461 ( 1.929 -0.911 -5.246) 5.663 3.510 ( 0.097 -4.643 -4.305) 6.332 3.542 ( 2.554 -7.611 -3.043) 8.585 4.027 ( 2.601 1.595 -1.507) 3.403 4.050 ( 2.264 -0.454 -2.338) 3.286 4.450 ( -5.457 1.529 -1.935) 5.988 4.526 ( -5.150 -5.328 -3.336) 8.127 4.948 ( 1.735 3.723 0.320) 4.120 5.000 ( 4.492 1.604 -1.817) 5.104 5.111 ( -2.311 9.197 -0.683) 9.507 5.203 ( 2.489 4.303 -0.472) 4.993 5.215 ( 0.962 -2.488 -4.050) 4.850 5.260 ( 4.843 4.269 -2.373) 6.878 5.311 ( 3.037 0.678 2.302) 3.871 5.455 ( -0.726 6.637 1.200) 6.783 5.501 ( 1.503 -8.635 -1.527) 8.897 5.641 ( 3.677 2.009 -3.296) 5.331 5.708 ( 1.486 -0.150 2.127) 2.599 5.955 ( 2.548 -4.806 -1.930) 5.772 6.038 ( 7.847 3.419 3.089) 9.100 6.098 ( 4.989 -3.859 1.256) 6.431 6.155 ( 2.675 -6.604 -3.422) 7.905 6.295 ( 2.462 -10.326 -4.771) 11.638 6.648 ( -0.490 3.968 2.997) 4.997 6.680 ( -0.617 2.280 4.598) 5.169 6.785 ( -0.437 -0.389 -1.027) 1.182 6.878 ( -0.299 -5.640 -2.291) 6.095 7.075 ( 1.608 4.138 9.057) 10.087 7.128 ( 1.872 1.149 8.998) 9.262 7.247 ( 10.315 6.230 11.284) 16.509 7.397 ( 8.777 -6.071 17.837) 20.786 7.528 ( 8.649 1.212 10.263) 13.476 7.587 ( 6.632 -4.686 8.151) 11.506 7.845 ( -0.074 4.925 5.765) 7.583 7.920 ( -0.904 -1.618 4.196) 4.587 8.087 ( -7.341 6.263 -4.644) 10.709 8.119 ( -11.625 1.528 -3.052) 12.115 8.280 ( -6.312 1.732 -3.841) 7.589 8.381 ( -10.951 -5.838 2.674) 12.695 8.541 ( -15.193 0.788 0.191) 15.214 8.595 ( -17.800 -3.352 -3.490) 18.446 8.765 ( -7.318 8.004 1.783) 10.990 8.917 ( -4.044 -6.365 0.953) 7.601 9.114 ( -3.281 3.248 2.314) 5.164 9.168 ( -3.626 -2.259 4.836) 6.453 9.253 ( -4.717 5.127 -4.046) 8.057 9.261 ( 0.125 2.266 -3.105) 3.846 9.310 ( 2.288 -0.328 -1.887) 2.984 9.402 ( -3.516 -6.327 -4.449) 8.497 9.631 ( -0.512 9.053 2.252) 9.343 9.674 ( -4.000 9.273 -5.289) 11.400 9.926 ( -2.163 -11.360 0.894) 11.599 9.976 ( -2.020 -11.069 -3.131) 11.679 10.220 ( -0.464 1.298 -18.561) 18.612 10.239 ( 0.175 -1.023 -18.134) 18.163 10.675 ( 4.106 13.731 12.006) 18.696 10.959 ( 7.597 -13.273 9.597) 18.055 11.263 ( -4.489 2.229 -9.515) 10.754 11.340 ( -1.048 -5.726 -3.086) 6.589 11.689 ( 6.081 5.879 6.386) 10.599 11.772 ( 9.274 -2.055 2.558) 9.838 11.943 ( -4.664 1.194 -0.213) 4.819 11.974 ( -2.244 -1.428 -0.631) 2.733 12.083 ( -5.119 -0.019 -6.127) 7.984 12.085 ( -4.773 -0.145 -6.184) 7.813 12.506 ( 13.605 3.151 14.354) 20.027 12.568 ( 11.884 -2.132 22.311) 25.368 12.847 ( 6.651 10.801 0.034) 12.684 13.115 ( 6.774 -13.849 -1.026) 15.451 13.715 ( 5.343 6.522 0.228) 8.434 13.806 ( 5.391 -2.403 -3.705) 6.969 14.370 ( 4.184 15.556 21.166) 26.599 14.690 ( 2.952 -10.354 8.097) 13.471 15.149 ( -0.879 7.037 8.493) 11.065 15.431 ( -2.284 -16.431 -0.276) 16.591 16.053 ( 0.376 7.843 3.344) 8.535 16.248 ( -1.562 -11.256 -4.640) 12.274 17.091 ( -25.881 2.340 2.551) 26.112 17.104 ( -24.923 0.679 1.753) 24.994 18.416 ( 20.865 7.608 -4.097) 22.584 18.515 ( 18.069 5.853 -9.830) 21.386 18.683 ( 7.240 1.135 2.062) 7.613 18.902 ( -6.554 -11.104 -10.063) 16.355 19.003 ( 2.764 0.844 -6.040) 6.696 19.009 ( 8.504 0.097 -6.220) 10.537 21.604 ( -6.588 0.768 2.149) 6.972 21.622 ( -7.299 -0.792 1.044) 7.415 ======================= Grid point 92 (38/50) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 5.749 4.397 13.283) 15.127 1.736 ( 5.473 -4.735 5.786) 9.266 2.033 ( 3.192 2.116 -6.021) 7.136 2.049 ( 4.256 0.923 2.310) 4.929 2.368 ( 8.233 -0.164 3.124) 8.807 2.404 ( 7.043 -3.517 2.516) 8.265 2.457 ( 1.582 1.643 1.383) 2.668 2.469 ( -1.463 -0.313 0.791) 1.692 2.486 ( -3.126 -1.112 1.539) 3.657 2.514 ( -0.405 -2.306 1.475) 2.767 2.572 ( 0.370 1.246 -0.646) 1.452 2.596 ( 0.020 -1.588 0.371) 1.631 2.666 ( 4.496 2.460 -2.388) 5.654 2.709 ( 1.238 -0.669 -4.957) 5.153 2.845 ( 5.663 -0.427 -6.654) 8.748 2.880 ( 6.372 -3.508 -5.656) 9.214 3.035 ( 0.022 5.540 1.304) 5.691 3.110 ( 0.560 -0.085 -0.912) 1.073 3.140 ( 4.335 5.351 2.472) 7.317 3.197 ( 4.907 1.158 0.457) 5.063 3.438 ( 3.294 0.905 2.858) 4.454 3.487 ( -0.123 -2.523 -2.508) 3.560 3.532 ( 3.467 -0.177 0.491) 3.506 3.610 ( 3.061 -5.455 -3.797) 7.317 4.085 ( 2.065 1.307 -1.324) 2.780 4.093 ( 1.532 0.261 -1.266) 2.005 4.342 ( -4.607 0.890 -1.133) 4.827 4.421 ( -4.394 -6.496 -2.544) 8.245 4.923 ( -3.171 14.595 -0.495) 14.944 4.986 ( -4.152 15.426 -1.349) 16.032 5.160 ( 5.965 -2.458 -5.382) 8.402 5.231 ( 1.256 -5.682 -5.647) 8.108 5.276 ( 4.097 -1.757 2.733) 5.229 5.404 ( 4.113 -0.792 -0.420) 4.210 5.414 ( 8.482 -2.932 1.182) 9.052 5.450 ( 0.161 4.965 0.304) 4.977 5.517 ( 0.145 -1.401 -0.679) 1.563 5.721 ( 3.700 7.275 -4.069) 9.120 5.789 ( 5.656 -11.205 3.982) 13.168 5.988 ( 0.756 -5.998 -1.388) 6.203 6.075 ( -3.341 -3.880 -4.213) 6.631 6.209 ( 4.782 -2.883 0.030) 5.584 6.291 ( 5.577 2.351 0.388) 6.065 6.365 ( 5.530 0.661 -3.463) 6.559 6.646 ( -0.414 3.144 3.235) 4.530 6.659 ( -0.890 -0.223 5.425) 5.502 6.769 ( -0.461 -0.566 0.659) 0.984 6.864 ( 0.362 -7.817 0.060) 7.826 7.157 ( 2.012 -0.047 4.175) 4.634 7.161 ( 2.852 2.092 -3.666) 5.094 7.450 ( 3.660 7.090 7.117) 10.692 7.534 ( -4.572 0.361 0.721) 4.642 7.724 ( 9.379 3.137 10.023) 14.081 7.774 ( 7.528 1.490 10.192) 12.758 7.828 ( 2.386 -0.164 0.380) 2.421 7.862 ( -7.271 0.003 4.940) 8.790 7.902 ( -2.712 -3.581 4.620) 6.444 7.936 ( -4.132 -3.498 3.439) 6.413 8.075 ( -12.154 4.197 -0.938) 12.892 8.144 ( -19.345 -1.322 2.194) 19.514 8.237 ( -1.980 2.551 -5.112) 6.046 8.328 ( -3.373 -4.363 -10.299) 11.683 8.525 ( -12.526 4.789 -10.093) 16.784 8.656 ( -17.521 -6.757 -15.174) 24.143 9.056 ( -1.517 3.238 3.870) 5.269 9.119 ( 0.734 -2.427 8.549) 8.917 9.192 ( -1.668 5.925 -4.420) 7.578 9.244 ( -0.591 3.823 5.341) 6.595 9.343 ( 0.851 -2.770 2.688) 3.952 9.361 ( 0.226 -0.871 4.991) 5.071 9.583 ( -1.193 9.314 1.421) 9.498 9.658 ( -0.222 9.544 -0.755) 9.577 9.892 ( -1.459 -16.618 3.041) 16.957 9.929 ( -2.802 -13.817 -5.423) 15.105 10.165 ( -4.604 1.015 -12.961) 13.791 10.185 ( -5.181 -1.184 -14.016) 14.990 10.773 ( 4.866 19.748 8.179) 21.922 11.045 ( -1.438 0.936 -3.980) 4.334 11.260 ( 5.472 -11.483 6.134) 14.122 11.340 ( 1.246 -11.920 2.193) 12.184 11.738 ( -4.868 2.877 -2.173) 6.058 11.778 ( -6.960 -1.350 -4.324) 8.304 11.872 ( -5.731 3.516 -6.132) 9.100 11.925 ( -7.769 -1.867 -9.502) 12.415 12.076 ( 9.891 6.464 3.734) 12.392 12.158 ( 16.516 0.218 2.832) 16.758 12.832 ( 10.478 0.407 16.718) 19.734 12.846 ( 16.073 -0.430 11.614) 19.835 13.046 ( 13.041 8.479 5.089) 16.367 13.280 ( 8.281 -13.322 2.556) 15.893 13.822 ( 3.715 6.563 0.912) 7.597 13.912 ( 3.600 -2.392 -2.686) 5.089 14.496 ( 7.409 14.790 15.693) 22.801 14.773 ( 4.514 -5.220 3.688) 7.824 15.123 ( -1.480 1.153 7.690) 7.916 15.363 ( -4.067 -16.462 -0.758) 16.974 16.068 ( 1.116 7.920 3.721) 8.821 16.213 ( -1.404 -6.441 -2.158) 6.936 16.656 ( -15.663 2.375 2.912) 16.107 16.683 ( -15.087 -0.500 1.942) 15.220 18.438 ( -8.297 11.636 -4.691) 15.042 18.478 ( -8.655 8.821 -7.390) 14.399 18.658 ( -10.518 -8.591 -6.816) 15.195 18.699 ( -11.339 -9.782 -8.737) 17.337 19.534 ( 34.486 1.096 -5.450) 34.931 19.552 ( 33.210 -0.504 -5.723) 33.703 21.414 ( -11.121 0.154 1.267) 11.194 21.417 ( -11.611 -0.163 1.003) 11.656 ======================= Grid point 93 (39/50) ======================= q-point: ( 0.38 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 4.910 2.303 5.630) 7.817 1.804 ( 1.457 -2.342 0.813) 2.876 1.993 ( -6.600 1.258 -6.899) 9.631 2.006 ( -7.062 0.073 -5.010) 8.659 2.411 ( 3.578 1.342 3.347) 5.080 2.440 ( 3.845 -1.280 5.900) 7.158 2.483 ( 3.620 0.860 0.178) 3.725 2.504 ( 1.416 -0.839 1.848) 2.475 2.564 ( 2.070 0.623 1.820) 2.826 2.581 ( -0.164 1.953 -2.556) 3.221 2.590 ( 4.100 -1.249 1.752) 4.630 2.635 ( -1.441 -2.567 -2.838) 4.089 2.780 ( 8.396 -0.147 2.716) 8.826 2.808 ( 6.103 -1.845 1.025) 6.458 2.956 ( 2.762 0.502 -4.138) 5.000 2.974 ( 1.504 -0.231 -1.742) 2.313 3.096 ( 5.857 4.491 1.815) 7.600 3.171 ( 5.258 -1.968 -1.172) 5.735 3.262 ( 6.152 4.797 1.228) 7.897 3.335 ( 7.800 2.057 1.398) 8.187 3.404 ( -4.846 -0.807 -0.821) 4.981 3.475 ( -0.391 -3.505 3.357) 4.869 3.614 ( 0.894 -1.040 2.663) 2.996 3.628 ( -1.916 -1.671 -1.960) 3.210 4.110 ( 0.953 1.325 -1.673) 2.337 4.117 ( 0.512 0.049 -1.956) 2.023 4.272 ( -1.365 -2.200 1.722) 3.109 4.344 ( -3.026 -8.395 -0.402) 8.933 4.853 ( -2.451 19.265 -1.080) 19.450 4.900 ( -3.949 21.169 -0.688) 21.545 5.220 ( 0.494 -8.886 -3.524) 9.572 5.314 ( -0.132 -0.080 -0.204) 0.256 5.347 ( 6.113 -11.398 -6.802) 14.613 5.453 ( 2.473 -9.396 -5.699) 11.264 5.486 ( 2.592 3.239 0.099) 4.150 5.522 ( 0.843 9.215 3.611) 9.933 5.601 ( 7.564 -2.795 -2.672) 8.495 5.771 ( -0.108 3.147 -6.551) 7.269 5.924 ( 6.959 -13.556 0.249) 15.240 6.002 ( -0.537 -11.304 -3.813) 11.942 6.030 ( 2.934 9.901 -2.139) 10.546 6.248 ( 1.627 -10.055 -6.585) 12.129 6.381 ( 3.552 9.653 2.776) 10.653 6.482 ( 2.987 4.063 -0.158) 5.046 6.614 ( -1.924 2.641 0.932) 3.398 6.648 ( -1.351 -2.374 0.873) 2.867 6.732 ( -5.462 1.833 -3.977) 7.001 6.862 ( -4.985 -9.659 -5.780) 12.311 7.093 ( -3.295 7.990 -3.226) 9.225 7.213 ( -0.826 -0.723 -1.342) 1.734 7.285 ( -4.257 5.411 0.362) 6.894 7.414 ( -8.576 -4.450 2.111) 9.890 7.650 ( -9.391 9.358 -2.239) 13.445 7.726 ( -5.884 1.232 3.511) 6.962 7.764 ( -8.318 -1.784 7.107) 11.085 7.824 ( -1.259 -5.817 -4.818) 7.657 7.910 ( 3.249 2.341 -3.750) 5.486 7.965 ( -0.482 -1.017 -2.974) 3.180 7.992 ( 1.594 -0.548 1.183) 2.060 8.041 ( 4.089 -4.729 1.796) 6.505 8.226 ( 0.920 1.954 0.732) 2.280 8.293 ( -3.531 -4.549 0.120) 5.760 8.355 ( -1.114 1.849 -0.650) 2.255 8.405 ( -3.799 -2.892 -1.752) 5.085 9.080 ( 2.543 9.904 2.528) 10.533 9.155 ( 1.161 8.361 -0.355) 8.449 9.234 ( 7.018 -1.507 3.657) 8.056 9.294 ( 5.343 2.033 2.814) 6.372 9.385 ( 3.171 -4.838 2.964) 6.500 9.398 ( 4.347 2.048 3.199) 5.773 9.569 ( -0.747 3.758 1.219) 4.021 9.646 ( 0.125 6.710 3.093) 7.389 9.829 ( -6.795 -11.297 -6.904) 14.882 9.878 ( 0.087 -15.695 0.850) 15.719 10.013 ( -9.845 -1.041 -8.154) 12.825 10.056 ( -6.163 -5.616 -5.363) 9.914 10.872 ( 4.229 23.760 5.708) 24.799 10.991 ( -2.429 15.660 -0.588) 15.858 11.365 ( 2.670 -18.345 5.361) 19.298 11.394 ( 3.381 -20.580 6.791) 21.934 11.605 ( -5.142 1.297 -8.714) 10.201 11.641 ( -4.412 -2.288 -9.197) 10.454 11.707 ( -8.162 1.567 -12.150) 14.721 11.750 ( -7.863 -2.838 -12.528) 15.061 12.373 ( 14.710 16.139 10.697) 24.316 12.510 ( 13.811 8.433 4.341) 16.754 12.950 ( 2.457 -5.626 12.924) 14.307 13.084 ( 3.669 -11.824 5.277) 13.458 13.378 ( 16.134 7.320 9.961) 20.325 13.494 ( 12.576 -4.582 7.142) 15.171 13.840 ( -2.429 5.540 3.305) 6.893 13.927 ( -2.672 -2.843 -0.062) 3.902 14.664 ( 7.933 13.991 8.533) 18.207 14.851 ( 1.651 6.636 -0.574) 6.862 15.101 ( 0.182 -10.977 6.772) 12.899 15.264 ( -5.130 -16.779 -0.414) 17.551 16.106 ( 2.671 8.469 3.253) 9.457 16.199 ( 0.065 0.400 -0.522) 0.661 16.405 ( -8.235 -0.120 3.421) 8.918 16.444 ( -8.073 -2.725 2.177) 8.794 18.258 ( -7.328 9.044 -6.890) 13.526 18.280 ( -8.187 8.229 -8.020) 14.110 18.440 ( -8.273 -7.491 -8.539) 14.052 18.470 ( -9.102 -8.320 -9.142) 15.351 20.212 ( 28.832 0.362 -3.981) 29.108 20.219 ( 28.606 -0.209 -4.408) 28.944 21.132 ( -15.532 0.140 -0.143) 15.533 21.135 ( -15.423 -0.118 -0.233) 15.425 ======================= Grid point 94 (40/50) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -1.866 0.342 -2.588) 3.209 1.853 ( 1.865 0.342 -2.588) 3.208 1.860 ( -1.050 -0.087 -2.356) 2.581 1.860 ( 1.051 -0.087 -2.356) 2.581 2.512 ( -4.306 1.256 0.006) 4.485 2.512 ( 4.306 1.256 0.006) 4.485 2.539 ( -3.187 -0.873 2.714) 4.276 2.539 ( 3.187 -0.873 2.714) 4.276 2.569 ( -3.277 0.500 -0.834) 3.418 2.569 ( 3.277 0.500 -0.834) 3.418 2.588 ( -3.598 -0.586 0.929) 3.762 2.588 ( 3.598 -0.586 0.929) 3.762 2.926 ( -2.655 0.190 2.934) 3.961 2.926 ( 2.655 0.190 2.934) 3.961 2.943 ( -2.656 -1.300 0.089) 2.958 2.943 ( 2.656 -1.300 0.089) 2.958 3.251 ( -6.851 3.259 1.474) 7.728 3.251 ( 6.851 3.259 1.474) 7.728 3.286 ( -3.784 0.552 -2.503) 4.570 3.286 ( 3.784 0.552 -2.503) 4.570 3.510 ( -7.407 0.436 -0.088) 7.420 3.510 ( 7.407 0.436 -0.088) 7.420 3.554 ( -5.561 -3.212 5.472) 8.437 3.554 ( 5.561 -3.212 5.472) 8.437 4.121 ( -0.065 4.718 -2.317) 5.257 4.121 ( 0.065 4.718 -2.317) 5.257 4.287 ( -2.181 -10.676 2.588) 11.199 4.287 ( 2.181 -10.676 2.588) 11.199 4.839 ( -1.269 21.949 -1.394) 22.030 4.839 ( 1.269 21.949 -1.394) 22.030 5.252 ( -2.870 -9.937 0.400) 10.351 5.252 ( 2.870 -9.937 0.400) 10.351 5.473 ( -3.444 -2.876 -7.930) 9.111 5.473 ( 3.444 -2.876 -7.930) 9.111 5.517 ( -1.386 1.861 -0.740) 2.436 5.517 ( 1.386 1.861 -0.740) 2.436 5.722 ( -4.203 -0.069 -9.478) 10.368 5.722 ( 4.203 -0.069 -9.478) 10.368 5.992 ( -1.502 -12.023 -1.855) 12.258 5.992 ( 1.502 -12.023 -1.855) 12.258 6.235 ( -10.579 9.014 -3.143) 14.249 6.235 ( 10.579 9.014 -3.143) 14.249 6.442 ( -3.737 1.393 0.921) 4.093 6.442 ( 3.737 1.393 0.921) 4.093 6.604 ( -1.727 0.121 -1.959) 2.614 6.604 ( 1.727 0.121 -1.959) 2.614 6.666 ( -5.709 -6.635 -4.685) 9.928 6.666 ( 5.709 -6.635 -4.685) 9.928 7.152 ( -5.008 8.980 -0.019) 10.282 7.152 ( 5.008 8.980 -0.019) 10.282 7.283 ( -1.423 1.493 -3.528) 4.086 7.283 ( 1.423 1.493 -3.528) 4.086 7.610 ( -4.483 1.529 1.657) 5.018 7.610 ( 4.483 1.529 1.657) 5.018 7.714 ( -5.779 -6.717 -1.502) 8.987 7.714 ( 5.779 -6.717 -1.502) 8.987 7.971 ( -0.950 0.591 -7.612) 7.694 7.971 ( 0.950 0.591 -7.612) 7.694 8.011 ( -3.432 -3.615 -7.824) 9.277 8.011 ( 3.432 -3.615 -7.824) 9.277 8.301 ( -4.142 1.914 8.832) 9.941 8.301 ( 4.142 1.914 8.832) 9.941 8.339 ( -4.011 -1.698 9.489) 10.441 8.339 ( 4.011 -1.698 9.489) 10.441 9.141 ( -2.768 11.592 2.759) 12.233 9.141 ( 2.768 11.592 2.759) 12.233 9.342 ( -2.125 -1.086 -0.474) 2.433 9.342 ( 2.125 -1.086 -0.474) 2.433 9.488 ( -4.416 1.265 0.480) 4.619 9.488 ( 4.416 1.265 0.480) 4.619 9.623 ( -11.303 -4.333 -0.870) 12.136 9.623 ( 11.303 -4.333 -0.870) 12.136 9.759 ( -10.270 3.331 -0.331) 10.802 9.759 ( 10.270 3.331 -0.331) 10.802 9.941 ( -3.897 -15.359 -1.849) 15.953 9.941 ( 3.897 -15.359 -1.849) 15.953 10.943 ( -2.491 22.903 3.501) 23.302 10.943 ( 2.491 22.903 3.501) 23.302 11.409 ( -1.592 -19.604 5.056) 20.308 11.409 ( 1.592 -19.604 5.056) 20.308 11.577 ( -2.811 1.198 -11.928) 12.314 11.577 ( 2.811 1.198 -11.928) 12.314 11.630 ( -2.930 -5.126 -11.360) 12.803 11.630 ( 2.930 -5.126 -11.360) 12.803 12.610 ( -5.442 21.472 8.419) 23.697 12.610 ( 5.442 21.472 8.419) 23.697 13.033 ( -5.802 -19.067 8.455) 21.649 13.033 ( 5.802 -19.067 8.455) 21.649 13.654 ( -6.894 9.608 6.646) 13.566 13.654 ( 6.894 9.608 6.646) 13.566 13.804 ( -6.637 -4.945 4.745) 9.540 13.804 ( 6.637 -4.945 4.745) 9.540 14.809 ( -5.180 13.864 2.174) 14.959 14.809 ( 5.180 13.864 2.174) 14.959 15.156 ( -4.561 -17.665 2.411) 18.403 15.156 ( 4.561 -17.665 2.411) 18.403 16.176 ( -3.155 9.030 0.841) 9.602 16.176 ( 3.155 9.030 0.841) 9.602 16.332 ( -1.913 -5.575 3.848) 7.040 16.332 ( 1.913 -5.575 3.848) 7.040 18.180 ( -0.595 8.151 -8.308) 11.654 18.180 ( 0.595 8.151 -8.308) 11.654 18.357 ( -0.897 -7.584 -9.503) 12.191 18.357 ( 0.897 -7.584 -9.503) 12.191 20.739 ( -5.216 0.720 -1.970) 5.622 20.739 ( 5.216 0.720 -1.970) 5.622 20.754 ( -5.184 -0.632 -2.192) 5.664 20.754 ( 5.184 -0.632 -2.192) 5.663 ======================= Grid point 108 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 0.000 -5.686) 5.686 1.704 ( 0.000 0.000 5.686) 5.686 1.936 ( 0.000 0.000 -25.066) 25.066 1.936 ( 0.000 0.000 25.066) 25.066 2.039 ( 0.000 0.000 -15.696) 15.696 2.039 ( 0.000 0.000 15.696) 15.696 2.295 ( 0.000 0.000 -8.648) 8.648 2.295 ( 0.000 0.000 8.648) 8.648 2.602 ( 0.000 0.000 -7.488) 7.488 2.602 ( 0.000 0.000 7.488) 7.488 2.611 ( 0.000 0.000 -15.800) 15.800 2.611 ( 0.000 0.000 15.800) 15.800 2.743 ( 0.000 0.000 -3.320) 3.320 2.743 ( 0.000 0.000 3.320) 3.320 2.759 ( 0.000 0.000 -1.445) 1.445 2.759 ( 0.000 0.000 1.445) 1.445 2.992 ( 0.000 0.000 -2.025) 2.025 2.992 ( 0.000 0.000 2.025) 2.025 3.074 ( 0.000 0.000 -3.486) 3.486 3.074 ( 0.000 0.000 3.486) 3.486 3.391 ( 0.000 0.000 -0.892) 0.892 3.391 ( 0.000 0.000 0.892) 0.892 3.499 ( 0.000 0.000 -1.151) 1.151 3.499 ( 0.000 0.000 1.151) 1.151 3.983 ( 0.000 0.000 -0.812) 0.812 3.983 ( 0.000 0.000 0.812) 0.812 4.548 ( 0.000 0.000 -4.209) 4.209 4.548 ( 0.000 0.000 4.209) 4.209 4.957 ( 0.000 0.000 -0.095) 0.095 4.957 ( 0.000 0.000 0.095) 0.095 4.965 ( 0.000 0.000 -7.843) 7.843 4.965 ( 0.000 0.000 7.843) 7.843 5.202 ( 0.000 0.000 -4.091) 4.091 5.202 ( 0.000 0.000 4.091) 4.091 5.302 ( 0.000 0.000 -7.427) 7.427 5.302 ( 0.000 0.000 7.427) 7.427 5.417 ( 0.000 0.000 -2.492) 2.492 5.417 ( 0.000 0.000 2.492) 2.492 5.908 ( 0.000 0.000 -3.891) 3.891 5.908 ( 0.000 0.000 3.891) 3.891 6.077 ( 0.000 0.000 -10.858) 10.858 6.077 ( 0.000 0.000 10.858) 10.858 6.457 ( 0.000 0.000 -2.189) 2.189 6.457 ( 0.000 0.000 2.189) 2.189 6.485 ( 0.000 0.000 -0.356) 0.356 6.485 ( 0.000 0.000 0.356) 0.356 6.869 ( 0.000 0.000 -0.555) 0.555 6.869 ( 0.000 0.000 0.555) 0.555 7.061 ( 0.000 0.000 -3.708) 3.708 7.061 ( 0.000 0.000 3.708) 3.708 7.478 ( 0.000 0.000 -11.389) 11.389 7.478 ( 0.000 0.000 11.390) 11.390 7.689 ( 0.000 0.000 -17.478) 17.478 7.689 ( 0.000 0.000 17.478) 17.478 7.892 ( 0.000 0.000 -14.109) 14.109 7.892 ( 0.000 0.000 14.109) 14.109 8.077 ( 0.000 0.000 -5.119) 5.119 8.077 ( 0.000 0.000 5.119) 5.119 8.558 ( 0.000 0.000 -19.594) 19.594 8.558 ( 0.000 0.000 19.594) 19.594 8.823 ( 0.000 0.000 -3.028) 3.028 8.823 ( 0.000 0.000 3.028) 3.028 8.832 ( 0.000 0.000 -10.150) 10.150 8.832 ( 0.000 0.000 10.150) 10.150 8.937 ( 0.000 0.000 -9.259) 9.259 8.937 ( 0.000 0.000 9.259) 9.259 9.343 ( 0.000 0.000 -11.274) 11.274 9.343 ( 0.000 0.000 11.274) 11.274 9.546 ( 0.000 0.000 -1.923) 1.923 9.546 ( 0.000 0.000 1.923) 1.923 9.691 ( 0.000 0.000 -17.095) 17.095 9.691 ( 0.000 0.000 17.095) 17.095 9.704 ( 0.000 0.000 -24.367) 24.367 9.704 ( 0.000 0.000 24.367) 24.367 10.128 ( 0.000 0.000 -2.248) 2.248 10.128 ( 0.000 0.000 2.248) 2.248 10.871 ( 0.000 0.000 -19.552) 19.552 10.871 ( 0.000 0.000 19.552) 19.552 11.300 ( 0.000 0.000 -8.831) 8.831 11.300 ( 0.000 0.000 8.831) 8.831 11.643 ( 0.000 0.000 -2.467) 2.467 11.643 ( 0.000 0.000 2.467) 2.467 12.060 ( 0.000 0.000 -3.160) 3.160 12.060 ( 0.000 0.000 3.160) 3.160 12.063 ( 0.000 0.000 -2.954) 2.954 12.063 ( 0.000 0.000 2.954) 2.954 12.532 ( 0.000 0.000 -8.344) 8.344 12.532 ( 0.000 0.000 8.344) 8.344 12.975 ( 0.000 0.000 -18.628) 18.628 12.975 ( 0.000 0.000 18.628) 18.628 13.634 ( 0.000 0.000 -5.405) 5.405 13.634 ( 0.000 0.000 5.405) 5.405 14.544 ( 0.000 0.000 -12.993) 12.993 14.544 ( 0.000 0.000 12.993) 12.993 15.500 ( 0.000 0.000 -13.696) 13.696 15.500 ( 0.000 0.000 13.696) 13.696 16.169 ( 0.000 0.000 -12.774) 12.774 16.169 ( 0.000 0.000 12.774) 12.774 17.657 ( 0.000 0.000 -0.044) 0.044 17.657 ( 0.000 0.000 0.044) 0.044 17.785 ( 0.000 0.000 -1.980) 1.980 17.785 ( 0.000 0.000 1.980) 1.980 18.711 ( 0.000 0.000 -9.860) 9.860 18.711 ( 0.000 0.000 9.860) 9.860 19.011 ( 0.000 0.000 -0.146) 0.146 19.011 ( 0.000 0.000 0.146) 0.146 21.705 ( 0.000 0.000 -1.090) 1.090 21.705 ( 0.000 0.000 1.090) 1.090 ======================= Grid point 110 (42/50) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 3.857 0.000 -5.587) 6.789 1.748 ( 3.857 0.000 5.587) 6.789 1.934 ( 0.717 0.000 -18.167) 18.181 1.934 ( 0.717 0.000 18.166) 18.181 2.189 ( 11.767 0.000 -6.295) 13.345 2.189 ( 11.767 0.000 6.295) 13.345 2.345 ( 4.239 0.000 -6.551) 7.803 2.345 ( 4.239 0.000 6.551) 7.803 2.589 ( -0.405 0.000 -5.153) 5.168 2.589 ( -0.405 0.000 5.153) 5.168 2.642 ( -0.728 0.000 -8.779) 8.809 2.642 ( -0.728 0.000 8.779) 8.809 2.702 ( -1.138 0.000 -6.244) 6.347 2.702 ( -1.138 0.000 6.244) 6.347 2.713 ( -2.800 0.000 -3.167) 4.227 2.713 ( -2.800 0.000 3.167) 4.227 3.011 ( 1.744 0.000 -2.530) 3.073 3.011 ( 1.744 0.000 2.531) 3.073 3.070 ( 0.008 0.000 -2.465) 2.465 3.070 ( 0.008 0.000 2.465) 2.465 3.442 ( 4.629 0.000 -1.927) 5.015 3.442 ( 4.629 0.000 1.927) 5.015 3.513 ( 1.030 0.000 -1.968) 2.221 3.513 ( 1.030 0.000 1.968) 2.221 4.006 ( 1.981 0.000 -1.268) 2.352 4.006 ( 1.981 0.000 1.268) 2.352 4.491 ( -4.049 0.000 -5.479) 6.813 4.491 ( -4.049 0.000 5.479) 6.813 4.895 ( -5.135 0.000 -1.354) 5.311 4.895 ( -5.135 0.000 1.354) 5.311 5.049 ( 5.777 0.000 -5.876) 8.240 5.049 ( 5.777 0.000 5.876) 8.240 5.267 ( 6.339 0.000 -3.313) 7.153 5.267 ( 6.339 0.000 3.313) 7.153 5.315 ( 0.341 0.000 -4.514) 4.526 5.315 ( 0.341 0.000 4.514) 4.526 5.441 ( 2.395 0.000 -5.950) 6.414 5.441 ( 2.395 0.000 5.950) 6.414 5.997 ( 7.267 0.000 -3.177) 7.931 5.997 ( 7.267 0.000 3.177) 7.931 6.092 ( 1.334 0.000 -8.429) 8.534 6.092 ( 1.334 0.000 8.429) 8.534 6.460 ( -0.225 0.000 -4.472) 4.478 6.460 ( -0.225 0.000 4.472) 4.478 6.485 ( 0.039 0.000 -1.274) 1.274 6.485 ( 0.039 0.000 1.274) 1.274 6.892 ( 2.290 0.000 -3.235) 3.963 6.892 ( 2.290 0.000 3.235) 3.963 7.141 ( 4.928 0.000 -6.107) 7.848 7.141 ( 4.928 0.000 6.107) 7.848 7.521 ( 1.885 0.000 -16.864) 16.969 7.521 ( 1.885 0.000 16.864) 16.969 7.768 ( 9.180 0.000 -10.314) 13.808 7.768 ( 9.180 0.000 10.314) 13.808 7.798 ( -4.134 0.000 -11.950) 12.645 7.798 ( -4.134 0.000 11.950) 12.645 8.041 ( -8.134 0.000 -10.419) 13.218 8.041 ( -8.134 0.000 10.419) 13.218 8.320 ( -13.588 0.000 -14.121) 19.597 8.320 ( -13.588 0.000 14.121) 19.597 8.567 ( -17.667 0.000 -4.800) 18.307 8.567 ( -17.667 0.000 4.800) 18.307 8.777 ( -9.471 0.000 -11.203) 14.670 8.777 ( -9.471 0.000 11.203) 14.670 9.023 ( 2.483 0.000 -3.023) 3.912 9.023 ( 2.483 0.000 3.023) 3.912 9.350 ( 1.589 0.000 -9.290) 9.425 9.350 ( 1.589 0.000 9.290) 9.425 9.418 ( -8.694 0.000 -6.074) 10.605 9.418 ( -8.694 0.000 6.074) 10.605 9.716 ( 1.052 0.000 -23.687) 23.710 9.716 ( 1.052 0.000 23.687) 23.710 9.755 ( 3.353 0.000 -18.144) 18.452 9.755 ( 3.353 0.000 18.144) 18.452 10.162 ( 2.202 0.000 -2.688) 3.475 10.162 ( 2.202 0.000 2.688) 3.475 10.819 ( -4.364 0.000 -17.646) 18.178 10.819 ( -4.364 0.000 17.646) 18.178 11.394 ( 8.342 0.000 -6.606) 10.641 11.394 ( 8.342 0.000 6.606) 10.641 11.717 ( 5.582 0.000 -5.242) 7.657 11.717 ( 5.582 0.000 5.242) 7.657 11.974 ( -7.369 0.000 -4.000) 8.385 11.974 ( -7.369 0.000 4.000) 8.385 11.999 ( -4.562 0.000 -2.397) 5.153 11.999 ( -4.562 0.000 2.397) 5.153 12.659 ( 11.164 0.000 -6.316) 12.827 12.659 ( 11.164 0.000 6.316) 12.827 13.080 ( 8.946 0.000 -17.887) 19.999 13.080 ( 8.946 0.000 17.887) 19.999 13.702 ( 5.506 0.000 -5.683) 7.913 13.702 ( 5.506 0.000 5.683) 7.913 14.562 ( 1.652 0.000 -12.199) 12.310 14.562 ( 1.652 0.000 12.199) 12.310 15.494 ( -0.623 0.000 -12.961) 12.976 15.494 ( -0.623 0.000 12.961) 12.976 16.144 ( -2.164 0.000 -11.833) 12.029 16.144 ( -2.164 0.000 11.833) 12.029 17.105 ( -24.282 0.000 -0.807) 24.295 17.105 ( -24.282 0.000 0.807) 24.295 18.308 ( 13.536 0.000 -1.705) 13.643 18.308 ( 13.536 0.000 1.705) 13.643 18.832 ( 18.924 0.000 -7.052) 20.195 18.832 ( 18.924 0.000 7.052) 20.195 18.919 ( -8.337 0.000 -0.437) 8.349 18.919 ( -8.337 0.000 0.437) 8.349 21.629 ( -6.963 0.000 -0.719) 7.000 21.629 ( -6.963 0.000 0.719) 7.000 ======================= Grid point 112 (43/50) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 3.203 0.000 -5.259) 6.158 1.836 ( 3.203 0.000 5.259) 6.158 1.945 ( -0.523 0.000 -14.680) 14.690 1.945 ( -0.523 0.000 14.680) 14.689 2.427 ( 1.198 0.000 -2.480) 2.755 2.427 ( 1.198 0.000 2.480) 2.755 2.452 ( 10.675 0.000 -3.923) 11.373 2.452 ( 10.675 0.000 3.923) 11.373 2.540 ( -2.163 0.000 -0.758) 2.292 2.540 ( -2.163 0.000 0.758) 2.292 2.584 ( -1.444 0.000 -3.396) 3.690 2.584 ( -1.444 0.000 3.396) 3.690 2.685 ( 3.334 0.000 -5.736) 6.635 2.685 ( 3.334 0.000 5.736) 6.635 2.803 ( 6.458 0.000 -9.356) 11.368 2.803 ( 6.458 0.000 9.356) 11.368 3.073 ( 4.521 0.000 -4.448) 6.342 3.073 ( 4.521 0.000 4.448) 6.342 3.095 ( 2.611 0.000 -1.378) 2.953 3.095 ( 2.611 0.000 1.378) 2.953 3.525 ( -0.393 0.000 -4.373) 4.391 3.525 ( -0.393 0.000 4.373) 4.391 3.564 ( 5.880 0.000 -3.349) 6.767 3.564 ( 5.880 0.000 3.349) 6.767 4.058 ( 2.591 0.000 -1.001) 2.778 4.058 ( 2.591 0.000 1.001) 2.778 4.418 ( -2.025 0.000 -5.947) 6.282 4.418 ( -2.025 0.000 5.947) 6.282 4.766 ( -6.624 0.000 -1.752) 6.851 4.766 ( -6.624 0.000 1.752) 6.851 5.160 ( 4.624 0.000 -3.462) 5.776 5.160 ( 4.624 0.000 3.462) 5.776 5.318 ( 0.157 0.000 -4.467) 4.470 5.318 ( 0.157 0.000 4.467) 4.470 5.456 ( 10.670 0.000 -1.803) 10.822 5.456 ( 10.670 0.000 1.803) 10.822 5.483 ( 0.808 0.000 -7.965) 8.005 5.483 ( 0.808 0.000 7.965) 8.005 6.129 ( 1.908 0.000 -2.283) 2.976 6.129 ( 1.908 0.000 2.283) 2.976 6.160 ( 7.083 0.000 -2.418) 7.485 6.160 ( 7.083 0.000 2.418) 7.485 6.408 ( -5.543 0.000 -6.939) 8.881 6.408 ( -5.543 0.000 6.939) 8.881 6.482 ( -0.706 0.000 -0.444) 0.834 6.482 ( -0.706 0.000 0.444) 0.834 6.942 ( 1.441 0.000 -7.877) 8.007 6.942 ( 1.441 0.000 7.877) 8.007 7.133 ( -5.857 0.000 -12.002) 13.355 7.133 ( -5.857 0.000 12.002) 13.355 7.563 ( 3.710 0.000 -16.198) 16.617 7.563 ( 3.710 0.000 16.198) 16.617 7.698 ( -15.036 0.000 -13.391) 20.135 7.698 ( -15.036 0.000 13.391) 20.135 7.892 ( 6.111 0.000 -4.185) 7.407 7.892 ( 6.111 0.000 4.185) 7.407 8.050 ( 14.657 0.000 -4.449) 15.317 8.050 ( 14.657 0.000 4.449) 15.317 8.072 ( -12.029 0.000 -6.468) 13.658 8.072 ( -12.029 0.000 6.468) 13.658 8.191 ( -15.726 0.000 -0.536) 15.735 8.191 ( -15.726 0.000 0.536) 15.735 8.505 ( -11.194 0.000 -5.922) 12.664 8.505 ( -11.194 0.000 5.922) 12.664 9.025 ( -1.981 0.000 -2.454) 3.154 9.025 ( -1.981 0.000 2.454) 3.154 9.260 ( -5.058 0.000 -3.399) 6.094 9.260 ( -5.058 0.000 3.399) 6.094 9.405 ( 3.104 0.000 -7.444) 8.065 9.405 ( 3.104 0.000 7.444) 8.065 9.731 ( 0.206 0.000 -18.013) 18.014 9.731 ( 0.206 0.000 18.013) 18.014 9.793 ( 0.073 0.000 -16.228) 16.228 9.793 ( 0.073 0.000 16.228) 16.228 10.195 ( 0.920 0.000 -2.497) 2.661 10.195 ( 0.920 0.000 2.497) 2.661 10.716 ( -4.776 0.000 -13.479) 14.300 10.716 ( -4.776 0.000 13.479) 14.300 11.603 ( 9.255 0.000 -1.846) 9.437 11.603 ( 9.255 0.000 1.846) 9.437 11.707 ( -8.083 0.000 -4.411) 9.208 11.707 ( -8.083 0.000 4.411) 9.208 11.791 ( -8.266 0.000 -4.690) 9.503 11.791 ( -8.266 0.000 4.690) 9.503 12.038 ( 9.488 0.000 -4.716) 10.595 12.038 ( 9.488 0.000 4.716) 10.595 12.953 ( 15.193 0.000 -2.506) 15.398 12.953 ( 15.193 0.000 2.506) 15.398 13.305 ( 11.189 0.000 -15.498) 19.115 13.305 ( 11.190 0.000 15.498) 19.115 13.819 ( 4.642 0.000 -6.102) 7.666 13.819 ( 4.642 0.000 6.102) 7.666 14.609 ( 2.574 0.000 -9.643) 9.981 14.609 ( 2.574 0.000 9.643) 9.981 15.473 ( -1.320 0.000 -10.338) 10.422 15.473 ( -1.320 0.000 10.338) 10.422 16.088 ( -2.761 0.000 -9.147) 9.555 16.088 ( -2.761 0.000 9.147) 9.555 16.701 ( -13.936 0.000 -1.472) 14.014 16.701 ( -13.936 0.000 1.472) 14.014 18.289 ( -8.234 0.000 -1.511) 8.372 18.289 ( -8.234 0.000 1.511) 8.372 18.687 ( -12.538 0.000 -1.042) 12.581 18.687 ( -12.538 0.000 1.042) 12.581 19.479 ( 34.604 0.000 -1.246) 34.627 19.479 ( 34.604 0.000 1.246) 34.627 21.427 ( -11.817 0.000 -0.129) 11.818 21.427 ( -11.817 0.000 0.129) 11.818 ======================= Grid point 114 (44/50) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -2.481 0.000 -3.573) 4.350 1.839 ( -2.481 0.000 3.573) 4.350 1.897 ( -3.402 0.000 -6.814) 7.616 1.897 ( -3.402 0.000 6.814) 7.616 2.432 ( 2.124 0.000 -1.351) 2.518 2.432 ( 2.124 0.000 1.351) 2.518 2.554 ( 1.448 0.000 -0.882) 1.695 2.554 ( 1.448 0.000 0.882) 1.695 2.566 ( 1.193 0.000 -1.431) 1.864 2.566 ( 1.193 0.000 1.431) 1.864 2.597 ( 1.920 0.000 -3.717) 4.184 2.597 ( 1.920 0.000 3.717) 4.184 2.837 ( 7.999 0.000 -3.300) 8.653 2.837 ( 7.999 0.000 3.300) 8.653 2.924 ( 4.725 0.000 -4.731) 6.686 2.924 ( 4.725 0.000 4.731) 6.686 3.172 ( 3.793 0.000 -1.864) 4.226 3.172 ( 3.793 0.000 1.864) 4.226 3.207 ( 7.279 0.000 -8.363) 11.087 3.207 ( 7.279 0.000 8.363) 11.087 3.484 ( -3.272 0.000 -8.017) 8.659 3.484 ( -3.272 0.000 8.017) 8.659 3.658 ( 3.106 0.000 -5.446) 6.269 3.658 ( 3.106 0.000 5.446) 6.269 4.069 ( -2.427 0.000 -1.307) 2.757 4.069 ( -2.427 0.000 1.307) 2.757 4.448 ( 4.813 0.000 -4.212) 6.396 4.448 ( 4.813 0.000 4.212) 6.396 4.632 ( -5.407 0.000 -1.223) 5.543 4.632 ( -5.407 0.000 1.223) 5.543 5.251 ( 4.193 0.000 -2.008) 4.649 5.251 ( 4.193 0.000 2.008) 4.649 5.319 ( -0.179 0.000 -3.515) 3.520 5.319 ( -0.179 0.000 3.515) 3.520 5.481 ( -0.403 0.000 -5.647) 5.662 5.481 ( -0.403 0.000 5.647) 5.662 5.676 ( 8.362 0.000 -1.233) 8.452 5.676 ( 8.362 0.000 1.233) 8.452 6.135 ( -2.818 0.000 -11.161) 11.512 6.135 ( -2.818 0.000 11.161) 11.512 6.270 ( -3.833 0.000 -3.479) 5.176 6.270 ( -3.833 0.000 3.479) 5.176 6.277 ( 4.053 0.000 -2.089) 4.560 6.277 ( 4.053 0.000 2.089) 4.560 6.433 ( -3.863 0.000 -1.503) 4.145 6.433 ( -3.863 0.000 1.503) 4.145 6.959 ( 0.857 0.000 -6.990) 7.043 6.959 ( 0.858 0.000 6.990) 7.043 6.985 ( -5.758 0.000 -8.781) 10.501 6.985 ( -5.758 0.000 8.781) 10.501 7.353 ( -17.914 0.000 -9.265) 20.169 7.353 ( -17.914 0.000 9.265) 20.169 7.676 ( 5.381 0.000 -12.347) 13.468 7.676 ( 5.381 0.000 12.347) 13.468 7.804 ( -4.330 0.000 -3.188) 5.377 7.804 ( -4.330 0.000 3.188) 5.377 7.920 ( -8.184 0.000 -4.511) 9.345 7.920 ( -8.184 0.000 4.511) 9.345 8.032 ( -1.347 0.000 -2.739) 3.052 8.032 ( -1.347 0.000 2.739) 3.052 8.312 ( 7.028 0.000 -4.000) 8.087 8.312 ( 7.028 0.000 4.000) 8.087 8.428 ( 3.084 0.000 -3.475) 4.647 8.428 ( 3.084 0.000 3.475) 4.647 9.005 ( 1.892 0.000 -2.935) 3.492 9.005 ( 1.892 0.000 2.935) 3.492 9.205 ( -1.036 0.000 -1.468) 1.796 9.205 ( -1.036 0.000 1.468) 1.796 9.487 ( 5.261 0.000 -5.541) 7.641 9.487 ( 5.261 0.000 5.541) 7.641 9.719 ( -1.912 0.000 -8.661) 8.869 9.719 ( -1.912 0.000 8.661) 8.869 9.765 ( -2.253 0.000 -11.366) 11.588 9.765 ( -2.253 0.000 11.366) 11.588 10.208 ( 0.396 0.000 -1.529) 1.580 10.208 ( 0.396 0.000 1.529) 1.580 10.635 ( -2.603 0.000 -7.623) 8.055 10.635 ( -2.603 0.000 7.623) 8.055 11.507 ( -8.704 0.000 -2.690) 9.110 11.507 ( -8.704 0.000 2.690) 9.110 11.563 ( -7.325 0.000 -3.050) 7.934 11.563 ( -7.325 0.000 3.050) 7.934 11.835 ( 6.722 0.000 -1.873) 6.978 11.835 ( 6.722 0.000 1.873) 6.978 12.254 ( 8.798 0.000 -5.343) 10.294 12.254 ( 8.798 0.000 5.343) 10.294 13.241 ( 10.632 0.000 -2.528) 10.929 13.241 ( 10.632 0.000 2.528) 10.929 13.513 ( 7.571 0.000 -9.504) 12.151 13.513 ( 7.571 0.000 9.504) 12.151 13.884 ( 1.657 0.000 -5.329) 5.580 13.884 ( 1.657 0.000 5.329) 5.580 14.660 ( 1.934 0.000 -5.388) 5.724 14.660 ( 1.934 0.000 5.388) 5.724 15.442 ( -1.428 0.000 -5.692) 5.869 15.442 ( -1.428 0.000 5.692) 5.869 16.041 ( -1.547 0.000 -5.046) 5.277 16.041 ( -1.547 0.000 5.046) 5.277 16.501 ( -5.516 0.000 -1.309) 5.669 16.501 ( -5.516 0.000 1.309) 5.669 18.097 ( -8.182 0.000 -0.733) 8.215 18.097 ( -8.182 0.000 0.733) 8.215 18.439 ( -9.597 0.000 -1.114) 9.661 18.439 ( -9.597 0.000 1.114) 9.661 20.170 ( 29.722 0.000 -0.284) 29.723 20.170 ( 29.722 0.000 0.284) 29.723 21.131 ( -16.313 0.000 -0.165) 16.314 21.131 ( -16.313 0.000 0.165) 16.314 ======================= Grid point 116 (45/50) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.566 ( -0.000 0.000 0.000) 0.000 2.566 ( -0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 -0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.605 ( -0.000 0.000 -0.000) 0.000 2.605 ( -0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.429 ( -0.000 0.000 -0.000) 0.000 3.429 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 -0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.568 ( -0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.345 ( -0.000 0.000 0.000) 0.000 6.345 ( -0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 -0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.948 ( -0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.733 ( 0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 7.844 ( -0.000 0.000 -0.000) 0.000 7.844 ( -0.000 0.000 0.000) 0.000 7.976 ( -0.000 0.000 0.000) 0.000 7.976 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 -0.000) 0.000 9.194 ( -0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.647 ( 0.000 0.000 -0.000) 0.000 9.647 ( 0.000 0.000 0.000) 0.000 9.731 ( -0.000 0.000 -0.000) 0.000 9.731 ( 0.000 0.000 0.000) 0.000 10.212 ( 0.000 0.000 0.000) 0.000 10.212 ( 0.000 0.000 0.000) 0.000 10.608 ( 0.000 0.000 0.000) 0.000 10.608 ( 0.000 0.000 0.000) 0.000 11.404 ( 0.000 0.000 0.000) 0.000 11.404 ( 0.000 0.000 0.000) 0.000 11.475 ( 0.000 0.000 0.000) 0.000 11.475 ( 0.000 0.000 0.000) 0.000 11.911 ( 0.000 0.000 0.000) 0.000 11.911 ( 0.000 0.000 0.000) 0.000 12.355 ( 0.000 0.000 0.000) 0.000 12.355 ( 0.000 0.000 0.000) 0.000 13.360 ( 0.000 0.000 0.000) 0.000 13.360 ( 0.000 0.000 0.000) 0.000 13.597 ( 0.000 0.000 0.000) 0.000 13.597 ( 0.000 0.000 0.000) 0.000 13.900 ( 0.000 0.000 0.000) 0.000 13.900 ( 0.000 0.000 0.000) 0.000 14.681 ( 0.000 0.000 0.000) 0.000 14.681 ( 0.000 0.000 0.000) 0.000 15.425 ( 0.000 0.000 0.000) 0.000 15.425 ( 0.000 0.000 0.000) 0.000 16.025 ( 0.000 0.000 0.000) 0.000 16.025 ( 0.000 0.000 0.000) 0.000 16.446 ( 0.000 0.000 0.000) 0.000 16.446 ( 0.000 0.000 0.000) 0.000 18.001 ( 0.000 0.000 0.000) 0.000 18.001 ( 0.000 0.000 0.000) 0.000 18.330 ( 0.000 0.000 0.000) 0.000 18.330 ( 0.000 0.000 0.000) 0.000 20.710 ( 0.000 0.000 0.000) 0.000 20.710 ( 0.000 0.000 0.000) 0.000 20.735 ( -0.000 0.000 0.000) 0.000 20.735 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 126 (46/50) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.000 2.036 -5.476) 5.842 1.735 ( 0.000 2.036 5.476) 5.842 1.911 ( 0.000 -1.582 -15.763) 15.842 1.911 ( 0.000 -1.582 15.763) 15.842 2.087 ( 0.000 3.983 -12.066) 12.707 2.087 ( 0.000 3.983 12.066) 12.707 2.233 ( 0.000 -4.575 -8.395) 9.561 2.233 ( 0.000 -4.575 8.395) 9.561 2.505 ( 0.000 -4.743 -8.160) 9.438 2.505 ( 0.000 -4.743 8.160) 9.438 2.640 ( 0.000 1.507 -3.627) 3.928 2.640 ( 0.000 1.507 3.627) 3.928 2.757 ( 0.000 0.376 -1.006) 1.074 2.757 ( 0.000 0.376 1.006) 1.074 2.766 ( 0.000 0.042 -0.052) 0.067 2.766 ( 0.000 0.042 0.052) 0.067 3.046 ( 0.000 4.629 -0.608) 4.668 3.046 ( 0.000 4.629 0.608) 4.668 3.122 ( 0.000 0.664 -2.413) 2.502 3.122 ( 0.000 0.664 2.413) 2.502 3.373 ( 0.000 0.708 -1.054) 1.269 3.373 ( 0.000 0.708 1.054) 1.269 3.463 ( 0.000 -3.448 -0.900) 3.564 3.463 ( 0.000 -3.448 0.900) 3.564 3.983 ( 0.000 -0.038 -0.470) 0.471 3.983 ( 0.000 -0.038 0.470) 0.471 4.528 ( 0.000 -0.950 -2.111) 2.315 4.528 ( 0.000 -0.950 2.111) 2.315 4.947 ( 0.000 -0.034 -3.542) 3.542 4.947 ( 0.000 -0.034 3.542) 3.542 5.146 ( 0.000 1.390 -3.165) 3.456 5.146 ( 0.000 1.390 3.165) 3.456 5.154 ( 0.000 9.987 -2.550) 10.307 5.154 ( 0.000 9.987 2.550) 10.307 5.357 ( 0.000 -1.081 -6.531) 6.620 5.357 ( 0.000 -1.081 6.531) 6.620 5.523 ( 0.000 10.335 -3.188) 10.815 5.523 ( 0.000 10.335 3.188) 10.815 5.840 ( 0.000 -11.292 -6.869) 13.218 5.840 ( 0.000 -11.292 6.869) 13.218 5.995 ( 0.000 -0.118 -4.818) 4.820 5.995 ( 0.000 -0.118 4.818) 4.820 6.150 ( 0.000 -13.092 -5.861) 14.344 6.150 ( 0.000 -13.092 5.861) 14.344 6.693 ( 0.000 7.292 -1.564) 7.458 6.693 ( 0.000 7.292 1.564) 7.458 6.807 ( 0.000 -4.488 -3.061) 5.433 6.807 ( 0.000 -4.488 3.061) 5.433 7.105 ( 0.000 2.195 -0.852) 2.355 7.105 ( 0.000 2.195 0.852) 2.355 7.490 ( 0.000 -0.057 -3.690) 3.691 7.490 ( 0.000 -0.057 3.690) 3.691 7.758 ( 0.000 5.018 -13.584) 14.481 7.758 ( 0.000 5.018 13.584) 14.481 7.920 ( 0.000 1.853 -7.325) 7.556 7.920 ( 0.000 1.853 7.325) 7.556 8.035 ( 0.000 -3.200 -4.863) 5.821 8.035 ( 0.000 -3.200 4.863) 5.821 8.534 ( 0.000 -1.360 -8.769) 8.874 8.534 ( 0.000 -1.360 8.769) 8.874 8.810 ( 0.000 -0.129 -7.518) 7.520 8.810 ( 0.000 -0.129 7.519) 7.520 8.822 ( 0.000 -0.798 -10.141) 10.173 8.822 ( 0.000 -0.798 10.141) 10.173 9.015 ( 0.000 4.482 -5.757) 7.296 9.015 ( 0.000 4.482 5.757) 7.296 9.303 ( 0.000 -2.623 -6.908) 7.389 9.303 ( 0.000 -2.623 6.908) 7.389 9.607 ( 0.000 4.445 -8.959) 10.000 9.607 ( 0.000 4.445 8.959) 10.001 9.682 ( 0.000 -1.816 -18.107) 18.198 9.682 ( 0.000 -1.816 18.107) 18.198 9.735 ( 0.000 3.595 -6.770) 7.666 9.735 ( 0.000 3.595 6.770) 7.666 10.026 ( 0.000 -7.464 -0.736) 7.500 10.026 ( 0.000 -7.464 0.736) 7.500 10.899 ( 0.000 1.866 -10.593) 10.756 10.899 ( 0.000 1.866 10.593) 10.756 11.229 ( 0.000 -4.093 -5.423) 6.794 11.229 ( 0.000 -4.093 5.423) 6.794 11.670 ( 0.000 1.321 -0.945) 1.624 11.670 ( 0.000 1.321 0.945) 1.624 12.059 ( 0.000 -0.049 -2.140) 2.140 12.059 ( 0.000 -0.049 2.140) 2.140 12.062 ( 0.000 -0.090 -2.039) 2.041 12.062 ( 0.000 -0.090 2.039) 2.041 12.619 ( 0.000 6.869 -8.152) 10.660 12.619 ( 0.000 6.869 8.152) 10.660 12.878 ( 0.000 -7.396 -12.788) 14.773 12.878 ( 0.000 -7.396 12.789) 14.773 13.663 ( 0.000 1.619 -2.292) 2.806 13.663 ( 0.000 1.619 2.292) 2.806 14.652 ( 0.000 7.546 -8.462) 11.337 14.652 ( 0.000 7.546 8.462) 11.337 15.379 ( 0.000 -8.487 -8.431) 11.963 15.379 ( 0.000 -8.487 8.431) 11.963 16.134 ( 0.000 -1.759 -5.754) 6.017 16.134 ( 0.000 -1.759 5.754) 6.017 17.657 ( 0.000 -0.001 -0.020) 0.020 17.657 ( 0.000 -0.001 0.020) 0.020 17.839 ( 0.000 3.019 -1.519) 3.379 17.839 ( 0.000 3.019 1.519) 3.379 18.771 ( 0.000 5.074 -6.941) 8.598 18.771 ( 0.000 5.074 6.941) 8.598 18.946 ( 0.000 -5.314 -1.695) 5.577 18.946 ( 0.000 -5.314 1.695) 5.577 21.705 ( 0.000 -0.010 -0.545) 0.545 21.705 ( 0.000 -0.010 0.545) 0.545 ======================= Grid point 128 (47/50) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 2.765 1.069 -4.224) 5.161 1.766 ( 2.765 1.069 4.224) 5.161 1.930 ( 1.837 -0.207 -11.530) 11.677 1.930 ( 1.837 -0.207 11.530) 11.677 2.213 ( 10.467 2.025 -6.578) 12.527 2.213 ( 10.467 2.025 6.578) 12.527 2.311 ( 6.605 -2.506 -5.366) 8.871 2.311 ( 6.605 -2.506 5.366) 8.871 2.547 ( 2.857 -3.341 -5.568) 7.095 2.547 ( 2.857 -3.341 5.568) 7.095 2.624 ( -0.552 0.160 -2.486) 2.551 2.624 ( -0.552 0.160 2.486) 2.551 2.693 ( -5.381 -0.090 -1.838) 5.687 2.693 ( -5.381 -0.090 1.838) 5.687 2.722 ( -3.124 -0.124 -2.025) 3.725 2.722 ( -3.124 -0.124 2.025) 3.725 3.067 ( 1.627 4.854 -1.349) 5.294 3.067 ( 1.627 4.854 1.349) 5.294 3.127 ( 0.722 1.352 -1.077) 1.873 3.127 ( 0.722 1.352 1.077) 1.873 3.405 ( 2.885 -1.215 -1.422) 3.438 3.405 ( 2.885 -1.215 1.422) 3.438 3.481 ( 1.741 -2.816 -1.598) 3.677 3.481 ( 1.741 -2.816 1.598) 3.677 4.019 ( 2.936 0.804 -0.661) 3.115 4.019 ( 2.936 0.804 0.661) 3.115 4.461 ( -4.912 -1.584 -2.596) 5.777 4.461 ( -4.912 -1.584 2.596) 5.777 4.982 ( 0.867 2.872 -1.483) 3.346 4.982 ( 0.867 2.872 1.483) 3.346 5.095 ( -0.838 4.487 -1.867) 4.932 5.095 ( -0.838 4.487 1.867) 4.932 5.233 ( 4.746 4.179 -1.377) 6.471 5.233 ( 4.746 4.179 1.377) 6.471 5.406 ( 3.478 -3.695 -6.259) 8.058 5.406 ( 3.478 -3.695 6.259) 8.058 5.530 ( 1.145 13.085 -5.054) 14.074 5.530 ( 1.145 13.085 5.054) 14.074 5.854 ( 1.801 -14.473 -7.759) 16.520 5.854 ( 1.801 -14.473 7.759) 16.520 6.089 ( 6.367 -1.840 -1.919) 6.900 6.089 ( 6.367 -1.840 1.919) 6.900 6.178 ( 2.732 -6.334 -5.588) 8.878 6.178 ( 2.732 -6.334 5.588) 8.878 6.694 ( 0.160 6.474 -1.710) 6.698 6.694 ( 0.160 6.474 1.710) 6.698 6.818 ( 1.145 -5.542 -3.040) 6.424 6.818 ( 1.145 -5.542 3.040) 6.424 7.162 ( 3.241 1.559 -2.372) 4.308 7.162 ( 3.241 1.559 2.372) 4.308 7.586 ( 6.934 2.665 -7.366) 10.462 7.586 ( 6.934 2.665 7.366) 10.462 7.713 ( -0.872 -0.570 -4.268) 4.394 7.713 ( -0.872 -0.570 4.269) 4.394 7.915 ( -0.488 5.935 -4.960) 7.750 7.915 ( -0.488 5.935 4.960) 7.750 8.014 ( -3.310 -2.362 -8.063) 9.031 8.014 ( -3.310 -2.362 8.063) 9.031 8.281 ( -15.689 -2.600 -6.946) 17.354 8.281 ( -15.689 -2.600 6.946) 17.354 8.568 ( -17.408 0.188 -1.698) 17.492 8.568 ( -17.408 0.188 1.698) 17.492 8.761 ( -10.399 -0.793 -4.702) 11.440 8.761 ( -10.399 -0.793 4.702) 11.440 9.088 ( 2.891 4.316 -3.051) 6.024 9.088 ( 2.891 4.316 3.051) 6.024 9.278 ( -1.700 -4.015 -5.230) 6.810 9.278 ( -1.700 -4.015 5.230) 6.810 9.539 ( -4.240 8.663 -9.912) 13.830 9.539 ( -4.240 8.663 9.912) 13.830 9.679 ( -0.014 -3.835 -19.314) 19.691 9.679 ( -0.014 -3.835 19.314) 19.691 9.785 ( 2.960 2.394 -11.375) 11.995 9.785 ( 2.960 2.394 11.375) 11.995 10.032 ( 0.002 -8.877 -1.461) 8.997 10.032 ( 0.002 -8.877 1.461) 8.997 10.909 ( 0.644 6.311 -10.039) 11.876 10.909 ( 0.644 6.311 10.039) 11.876 11.261 ( 3.074 -8.293 -4.804) 10.065 11.261 ( 3.074 -8.293 4.804) 10.065 11.780 ( 8.670 2.962 -2.165) 9.414 11.780 ( 8.670 2.962 2.165) 9.414 11.967 ( -7.814 -0.451 -2.186) 8.127 11.967 ( -7.814 -0.451 2.186) 8.127 12.000 ( -3.966 0.098 -1.141) 4.129 12.000 ( -3.966 0.098 1.141) 4.129 12.752 ( 11.193 8.028 -7.886) 15.872 12.752 ( 11.193 8.028 7.886) 15.872 12.971 ( 8.117 -8.922 -13.112) 17.816 12.971 ( 8.117 -8.922 13.112) 17.816 13.731 ( 5.517 1.618 -2.380) 6.223 13.731 ( 5.517 1.618 2.380) 6.223 14.673 ( 1.908 7.845 -8.102) 11.438 14.673 ( 1.908 7.845 8.102) 11.438 15.355 ( -2.180 -9.526 -7.905) 12.569 15.355 ( -2.180 -9.526 7.905) 12.569 16.134 ( 0.068 -0.481 -5.124) 5.147 16.134 ( 0.068 -0.481 5.124) 5.147 17.122 ( -24.629 0.886 -0.252) 24.647 17.122 ( -24.629 0.886 0.252) 24.647 18.393 ( 18.194 5.749 -2.160) 19.203 18.393 ( 18.194 5.749 2.160) 19.203 18.759 ( -1.008 -4.737 -4.946) 6.922 18.759 ( -1.008 -4.737 4.946) 6.922 18.932 ( 6.478 0.430 -0.116) 6.494 18.932 ( 6.478 0.430 0.116) 6.494 21.628 ( -6.966 -0.014 -0.360) 6.975 21.628 ( -6.966 -0.014 0.360) 6.975 ======================= Grid point 130 (48/50) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 1.968 -0.494 -1.761) 2.687 1.827 ( 1.968 -0.494 1.761) 2.687 1.965 ( 0.404 1.212 -6.560) 6.683 1.965 ( 0.404 1.212 6.560) 6.683 2.440 ( 6.545 1.037 -1.710) 6.844 2.440 ( 6.545 1.037 1.710) 6.844 2.468 ( 5.717 0.328 -1.186) 5.848 2.468 ( 5.717 0.328 1.186) 5.848 2.515 ( -0.727 -1.234 -0.424) 1.494 2.515 ( -0.727 -1.234 0.424) 1.494 2.583 ( -2.257 0.087 -1.359) 2.636 2.583 ( -2.257 0.087 1.359) 2.636 2.680 ( 2.487 0.299 -3.321) 4.159 2.680 ( 2.487 0.299 3.320) 4.159 2.754 ( 8.264 -3.550 -4.636) 10.119 2.754 ( 8.264 -3.550 4.636) 10.119 3.095 ( 1.275 2.824 -2.177) 3.787 3.095 ( 1.275 2.824 2.177) 3.787 3.179 ( 4.314 3.708 -1.699) 5.937 3.179 ( 4.314 3.708 1.699) 5.937 3.477 ( 3.042 -2.701 -1.931) 4.503 3.477 ( 3.042 -2.701 1.931) 4.503 3.534 ( 3.193 -2.333 -1.007) 4.080 3.534 ( 3.192 -2.333 1.007) 4.080 4.076 ( 1.891 1.288 -0.303) 2.308 4.076 ( 1.891 1.288 0.303) 2.308 4.364 ( -3.764 -3.113 -2.681) 5.572 4.364 ( -3.764 -3.113 2.681) 5.572 4.939 ( -3.640 13.411 -2.071) 14.050 4.939 ( -3.640 13.411 2.071) 14.050 5.130 ( 3.100 -3.038 -2.395) 4.957 5.130 ( 3.100 -3.038 2.395) 4.957 5.346 ( 4.830 0.417 -3.330) 5.881 5.346 ( 4.830 0.417 3.330) 5.881 5.455 ( 1.827 -3.256 -2.072) 4.270 5.455 ( 1.827 -3.256 2.072) 4.270 5.587 ( 3.491 12.491 -7.029) 14.752 5.587 ( 3.491 12.491 7.029) 14.752 5.910 ( 2.827 -15.649 -5.766) 16.915 5.910 ( 2.827 -15.649 5.766) 16.915 6.110 ( -3.229 -9.392 -6.825) 12.050 6.110 ( -3.229 -9.392 6.825) 12.050 6.321 ( 8.595 8.360 -1.913) 12.142 6.321 ( 8.595 8.360 1.913) 12.142 6.699 ( -0.350 5.444 -1.628) 5.693 6.699 ( -0.350 5.444 1.628) 5.693 6.831 ( -1.513 -7.856 -4.111) 8.994 6.831 ( -1.513 -7.856 4.111) 8.994 7.142 ( -3.913 1.462 -2.845) 5.053 7.142 ( -3.913 1.462 2.845) 5.053 7.640 ( -5.251 4.181 -11.869) 13.635 7.640 ( -5.251 4.181 11.869) 13.635 7.712 ( -5.468 0.746 -10.429) 11.800 7.712 ( -5.468 0.746 10.429) 11.800 7.883 ( 5.920 -0.587 -2.376) 6.406 7.883 ( 5.920 -0.587 2.376) 6.406 8.000 ( -6.461 -2.149 -0.252) 6.814 8.000 ( -6.461 -2.149 0.252) 6.814 8.108 ( 4.672 0.915 -5.429) 7.221 8.108 ( 4.672 0.915 5.429) 7.221 8.205 ( -12.890 1.305 -2.151) 13.133 8.205 ( -12.890 1.305 2.151) 13.133 8.448 ( -13.629 -3.345 -3.300) 14.417 8.448 ( -13.629 -3.345 3.300) 14.417 9.112 ( -0.255 6.973 -3.141) 7.652 9.112 ( -0.255 6.973 3.141) 7.652 9.251 ( 0.254 -4.454 -4.145) 6.089 9.251 ( 0.254 -4.454 4.145) 6.089 9.466 ( -2.694 8.496 -5.966) 10.725 9.466 ( -2.694 8.496 5.966) 10.725 9.678 ( -0.320 -5.320 -13.892) 14.879 9.678 ( -0.320 -5.320 13.892) 14.879 9.820 ( 0.013 2.217 -11.101) 11.321 9.820 ( 0.013 2.217 11.102) 11.321 10.011 ( -1.960 -11.062 -2.812) 11.581 10.011 ( -1.960 -11.062 2.812) 11.581 10.926 ( 1.189 14.938 -6.606) 16.377 10.926 ( 1.189 14.938 6.606) 16.377 11.353 ( 5.099 -16.174 -1.724) 17.046 11.353 ( 5.099 -16.174 1.724) 17.046 11.746 ( -9.918 1.462 -3.503) 10.619 11.746 ( -9.918 1.462 3.503) 10.619 11.774 ( -9.826 -1.171 -3.899) 10.636 11.774 ( -9.826 -1.171 3.899) 10.636 12.165 ( 16.967 6.187 -2.420) 18.222 12.165 ( 16.967 6.187 2.420) 18.222 12.996 ( 9.361 3.703 -2.946) 10.490 12.996 ( 9.361 3.703 2.946) 10.490 13.212 ( 14.701 -6.570 -9.165) 18.528 13.212 ( 14.701 -6.570 9.165) 18.528 13.846 ( 4.377 1.501 -2.486) 5.253 13.846 ( 4.377 1.501 2.486) 5.253 14.729 ( 3.237 9.028 -6.891) 11.810 14.729 ( 3.237 9.028 6.891) 11.810 15.292 ( -3.500 -12.143 -6.437) 14.182 15.292 ( -3.500 -12.143 6.437) 14.182 16.141 ( 0.711 2.694 -3.748) 4.670 16.141 ( 0.711 2.694 3.748) 4.670 16.699 ( -15.394 -0.160 -0.717) 15.412 16.699 ( -15.394 -0.160 0.717) 15.412 18.391 ( -9.032 8.642 -0.795) 12.526 18.391 ( -9.032 8.642 0.795) 12.526 18.595 ( -11.577 -8.097 -0.990) 14.162 18.595 ( -11.577 -8.097 0.990) 14.162 19.485 ( 34.052 0.358 -0.597) 34.059 19.485 ( 34.052 0.358 0.597) 34.059 21.427 ( -11.802 -0.007 -0.065) 11.802 21.427 ( -11.802 -0.007 0.065) 11.802 ======================= Grid point 132 (49/50) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -1.549 -0.773 -0.661) 1.853 1.824 ( -1.549 -0.773 0.661) 1.853 1.915 ( -4.710 0.884 -2.217) 5.280 1.915 ( -4.710 0.884 2.217) 5.280 2.444 ( 1.438 0.737 -0.753) 1.783 2.444 ( 1.438 0.737 0.753) 1.783 2.537 ( 2.587 -0.731 -0.493) 2.733 2.537 ( 2.587 -0.731 0.493) 2.733 2.572 ( -0.498 0.026 -0.859) 0.993 2.572 ( -0.498 0.026 0.859) 0.993 2.610 ( 3.342 0.805 -1.542) 3.768 2.610 ( 3.342 0.805 1.542) 3.768 2.825 ( 8.418 -0.433 -0.970) 8.485 2.825 ( 8.418 -0.433 0.970) 8.485 2.917 ( 5.383 -0.901 -2.503) 6.004 2.917 ( 5.383 -0.901 2.503) 6.005 3.157 ( 4.961 0.582 -1.640) 5.257 3.157 ( 4.961 0.582 1.640) 5.257 3.274 ( 3.390 2.523 -3.282) 5.351 3.274 ( 3.390 2.523 3.282) 5.351 3.506 ( -0.201 2.840 -7.424) 7.951 3.506 ( -0.201 2.840 7.424) 7.951 3.600 ( 2.380 -4.941 -5.206) 7.562 3.600 ( 2.380 -4.941 5.206) 7.562 4.092 ( -0.084 2.258 -0.283) 2.277 4.092 ( -0.084 2.258 0.283) 2.277 4.318 ( -0.503 -7.637 -2.033) 7.919 4.318 ( -0.503 -7.637 2.033) 7.919 4.865 ( -2.880 19.841 -2.029) 20.151 4.865 ( -2.880 19.841 2.029) 20.151 5.212 ( 4.777 -6.694 -3.128) 8.799 5.212 ( 4.777 -6.694 3.128) 8.799 5.372 ( -1.435 -4.868 -3.433) 6.127 5.372 ( -1.435 -4.868 3.433) 6.127 5.525 ( 2.401 2.379 -3.680) 4.997 5.525 ( 2.401 2.379 3.680) 4.997 5.622 ( -1.194 3.536 -5.879) 6.963 5.622 ( -1.194 3.536 5.879) 6.963 5.954 ( 1.903 -15.011 -1.449) 15.200 5.954 ( 1.903 -15.011 1.449) 15.200 6.080 ( 2.933 1.373 -7.164) 7.862 6.080 ( 2.933 1.374 7.164) 7.862 6.452 ( 2.520 8.825 -2.982) 9.650 6.452 ( 2.520 8.825 2.982) 9.650 6.649 ( -3.453 4.582 -2.075) 6.101 6.649 ( -3.453 4.582 2.075) 6.101 6.716 ( -7.911 -9.645 -5.371) 13.581 6.716 ( -7.911 -9.645 5.371) 13.581 7.120 ( 1.777 3.273 -4.679) 5.981 7.120 ( 1.777 3.273 4.679) 5.981 7.398 ( -12.649 3.656 -6.904) 14.867 7.398 ( -12.649 3.656 6.904) 14.867 7.682 ( -1.876 0.223 -9.136) 9.329 7.682 ( -1.876 0.224 9.136) 9.329 7.757 ( -6.585 -3.708 -1.625) 7.730 7.757 ( -6.585 -3.708 1.625) 7.730 7.927 ( -6.350 1.124 -5.762) 8.648 7.927 ( -6.350 1.124 5.762) 8.648 7.978 ( -3.773 -3.611 -3.917) 6.528 7.978 ( -3.773 -3.611 3.917) 6.528 8.333 ( 6.430 1.586 -3.495) 7.489 8.333 ( 6.430 1.586 3.495) 7.489 8.390 ( 6.596 -2.414 -3.379) 7.794 8.390 ( 6.596 -2.414 3.379) 7.794 9.129 ( 2.739 10.071 -1.951) 10.618 9.129 ( 2.739 10.071 1.951) 10.618 9.291 ( 2.469 0.977 -2.066) 3.364 9.291 ( 2.469 0.977 2.066) 3.364 9.443 ( 1.497 1.404 -2.202) 3.010 9.443 ( 1.497 1.404 2.202) 3.010 9.657 ( -1.940 -5.869 -8.050) 10.150 9.657 ( -1.940 -5.869 8.050) 10.150 9.789 ( -2.417 2.468 -9.152) 9.782 9.789 ( -2.417 2.468 9.152) 9.782 9.958 ( -2.680 -13.471 -3.466) 14.166 9.958 ( -2.680 -13.471 3.466) 14.166 10.960 ( 1.799 22.238 -2.746) 22.479 10.960 ( 1.799 22.238 2.746) 22.479 11.440 ( 1.404 -16.675 -2.274) 16.888 11.440 ( 1.404 -16.675 2.274) 16.888 11.540 ( -7.617 -0.616 -0.900) 7.695 11.540 ( -7.617 -0.616 0.900) 7.695 11.581 ( -6.641 -5.621 -2.898) 9.171 11.581 ( -6.641 -5.621 2.898) 9.171 12.523 ( 14.715 14.104 -3.348) 20.656 12.523 ( 14.715 14.103 3.348) 20.656 13.114 ( 2.080 -8.744 -2.901) 9.445 13.114 ( 2.080 -8.744 2.901) 9.445 13.537 ( 14.115 1.083 -3.705) 14.634 13.537 ( 14.115 1.083 3.705) 14.634 13.892 ( -0.313 0.459 -2.470) 2.532 13.892 ( -0.313 0.459 2.470) 2.532 14.798 ( 2.861 11.617 -4.455) 12.767 14.798 ( 2.861 11.617 4.455) 12.767 15.219 ( -3.082 -15.694 -4.058) 16.500 15.219 ( -3.082 -15.694 4.058) 16.500 16.166 ( 1.471 7.101 -2.372) 7.630 16.166 ( 1.471 7.101 2.372) 7.630 16.459 ( -7.551 -3.139 -1.043) 8.244 16.459 ( -7.551 -3.139 1.043) 8.244 18.185 ( -8.562 7.707 -0.670) 11.539 18.185 ( -8.562 7.707 0.670) 11.539 18.357 ( -9.367 -7.295 -0.980) 11.913 18.357 ( -9.367 -7.295 0.981) 11.913 20.172 ( 29.665 0.116 -0.142) 29.665 20.172 ( 29.665 0.116 0.142) 29.665 21.131 ( -16.291 0.019 -0.082) 16.291 21.131 ( -16.291 0.019 0.082) 16.291 ======================= Grid point 134 (50/50) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 0.000 1.068 0.000) 1.068 1.812 ( 0.000 1.068 0.000) 1.068 1.837 ( 0.000 -1.185 0.000) 1.185 1.837 ( 0.000 -1.185 0.000) 1.185 2.492 ( 0.000 1.312 0.000) 1.312 2.492 ( 0.000 1.312 0.000) 1.312 2.530 ( -0.000 -2.258 0.000) 2.258 2.530 ( 0.000 -2.258 0.000) 2.258 2.607 ( 0.000 1.534 -0.000) 1.534 2.607 ( 0.000 1.534 0.000) 1.534 2.623 ( -0.000 0.363 -0.000) 0.363 2.623 ( -0.000 0.363 0.000) 0.363 2.937 ( 0.000 0.615 0.000) 0.615 2.937 ( 0.000 0.615 0.000) 0.615 2.963 ( -0.000 -1.624 0.000) 1.624 2.963 ( 0.000 -1.624 0.000) 1.624 3.243 ( -0.000 2.594 0.000) 2.594 3.243 ( 0.000 2.594 0.000) 2.594 3.295 ( -0.000 -1.702 0.000) 1.702 3.295 ( 0.000 -1.702 0.000) 1.702 3.496 ( -0.000 5.647 -0.000) 5.647 3.496 ( 0.000 5.647 0.000) 5.647 3.624 ( 0.000 -6.140 0.000) 6.140 3.624 ( 0.000 -6.140 0.000) 6.140 4.091 ( 0.000 7.492 0.000) 7.492 4.091 ( 0.000 7.492 0.000) 7.492 4.319 ( 0.000 -13.755 0.000) 13.755 4.319 ( 0.000 -13.755 0.000) 13.755 4.832 ( 0.000 22.866 0.000) 22.866 4.832 ( 0.000 22.866 0.000) 22.866 5.314 ( -0.000 -16.070 -0.000) 16.070 5.314 ( 0.000 -16.070 0.000) 16.070 5.322 ( -0.000 3.526 -0.000) 3.526 5.322 ( -0.000 3.526 0.000) 3.526 5.515 ( 0.000 -19.107 0.000) 19.107 5.515 ( 0.000 -19.107 0.000) 19.107 5.599 ( 0.000 19.952 0.000) 19.952 5.599 ( 0.000 19.952 0.000) 19.952 5.971 ( 0.000 -13.517 0.000) 13.517 5.971 ( 0.000 -13.517 0.000) 13.517 6.190 ( -0.000 12.456 0.000) 12.456 6.190 ( 0.000 12.456 0.000) 12.456 6.448 ( -0.000 3.988 0.000) 3.988 6.448 ( 0.000 3.988 0.000) 3.988 6.592 ( 0.000 -13.893 -0.000) 13.893 6.592 ( 0.000 -13.893 0.000) 13.893 6.611 ( -0.000 3.121 -0.000) 3.121 6.611 ( 0.000 3.121 0.000) 3.121 7.146 ( -0.000 8.321 -0.000) 8.321 7.146 ( 0.000 8.321 0.000) 8.321 7.234 ( -0.000 6.414 0.000) 6.414 7.234 ( 0.000 6.414 0.000) 6.414 7.658 ( 0.000 -4.691 0.000) 4.691 7.658 ( 0.000 -4.691 0.000) 4.691 7.708 ( 0.000 -7.042 0.000) 7.042 7.708 ( 0.000 -7.042 0.000) 7.042 7.864 ( -0.000 1.691 -0.000) 1.691 7.864 ( -0.000 1.691 0.000) 1.691 7.912 ( 0.000 -3.369 0.000) 3.369 7.912 ( 0.000 -3.369 0.000) 3.369 8.416 ( 0.000 2.967 0.000) 2.967 8.416 ( 0.000 2.967 0.000) 2.967 8.463 ( 0.000 -1.726 0.000) 1.726 8.463 ( 0.000 -1.726 0.000) 1.726 9.181 ( 0.000 10.793 0.000) 10.793 9.181 ( 0.000 10.793 0.000) 10.793 9.318 ( 0.000 6.582 0.000) 6.582 9.318 ( 0.000 6.582 0.000) 6.582 9.503 ( 0.000 -5.138 0.000) 5.138 9.503 ( 0.000 -5.138 0.000) 5.138 9.607 ( 0.000 -5.080 0.000) 5.080 9.607 ( 0.000 -5.080 0.000) 5.080 9.755 ( -0.000 2.758 0.000) 2.758 9.755 ( 0.000 2.758 0.000) 2.758 9.922 ( 0.000 -15.449 0.000) 15.449 9.922 ( 0.000 -15.449 0.000) 15.449 10.984 ( 0.000 25.220 0.000) 25.220 10.984 ( 0.000 25.220 0.000) 25.220 11.405 ( 0.000 -2.399 0.000) 2.399 11.405 ( 0.000 -2.399 0.000) 2.399 11.461 ( 0.000 -1.160 0.000) 1.160 11.461 ( 0.000 -1.160 0.000) 1.160 11.543 ( 0.000 -22.021 0.000) 22.021 11.543 ( 0.000 -22.021 0.000) 22.021 12.701 ( -0.000 22.125 0.000) 22.125 12.701 ( 0.000 22.125 0.000) 22.125 13.120 ( 0.000 -17.950 0.000) 17.950 13.120 ( 0.000 -17.950 0.000) 17.950 13.729 ( 0.000 7.679 0.000) 7.679 13.729 ( 0.000 7.679 0.000) 7.679 13.854 ( -0.000 -4.341 0.000) 4.341 13.854 ( 0.000 -4.341 0.000) 4.341 14.832 ( 0.000 13.834 0.000) 13.834 14.832 ( 0.000 13.834 0.000) 13.834 15.182 ( 0.000 -18.173 0.000) 18.173 15.182 ( 0.000 -18.173 0.000) 18.173 16.187 ( 0.000 11.059 0.000) 11.059 16.187 ( 0.000 11.059 0.000) 11.059 16.377 ( 0.000 -6.679 0.000) 6.679 16.377 ( 0.000 -6.679 0.000) 6.679 18.086 ( 0.000 7.448 0.000) 7.448 18.086 ( 0.000 7.448 0.000) 7.448 18.250 ( 0.000 -7.135 0.000) 7.135 18.250 ( 0.000 -7.135 0.000) 7.135 20.718 ( 0.000 0.618 0.000) 0.618 20.718 ( 0.000 0.618 0.000) 0.618 20.730 ( -0.000 -0.496 0.000) 0.496 20.730 ( -0.000 -0.496 0.000) 0.496 =================== 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 3/20736 10.0 1052.198 1710.131 1179.004 0.000 0.000 -0.000 3/20736 20.0 209.074 188.808 201.289 0.000 0.000 0.000 3/20736 30.0 88.451 67.311 82.682 0.000 0.000 0.000 3/20736 40.0 48.845 34.907 44.711 0.000 0.000 0.000 3/20736 50.0 30.985 21.573 28.020 0.000 0.000 0.000 3/20736 60.0 21.636 14.892 19.407 0.000 0.000 0.000 3/20736 70.0 16.207 11.102 14.445 0.000 0.000 0.000 3/20736 80.0 12.796 8.750 11.342 0.000 0.000 0.000 3/20736 90.0 10.514 7.186 9.275 0.000 0.000 0.000 3/20736 100.0 8.910 6.088 7.827 0.000 0.000 0.000 3/20736 110.0 7.734 5.283 6.768 0.000 0.000 0.000 3/20736 120.0 6.842 4.671 5.966 0.000 0.000 0.000 3/20736 130.0 6.145 4.192 5.341 0.000 0.000 0.000 3/20736 140.0 5.588 3.808 4.840 0.000 0.000 0.000 3/20736 150.0 5.133 3.493 4.431 0.000 0.000 0.000 3/20736 160.0 4.755 3.230 4.091 0.000 0.000 0.000 3/20736 170.0 4.435 3.007 3.803 0.000 0.000 0.000 3/20736 180.0 4.162 2.815 3.555 0.000 0.000 0.000 3/20736 190.0 3.925 2.649 3.341 0.000 0.000 0.000 3/20736 200.0 3.717 2.502 3.153 0.000 0.000 0.000 3/20736 210.0 3.533 2.373 2.987 0.000 0.000 0.000 3/20736 220.0 3.370 2.257 2.838 0.000 0.000 0.000 3/20736 230.0 3.223 2.152 2.705 0.000 0.000 0.000 3/20736 240.0 3.089 2.058 2.584 0.000 0.000 0.000 3/20736 250.0 2.968 1.972 2.475 0.000 0.000 0.000 3/20736 260.0 2.857 1.893 2.374 0.000 0.000 0.000 3/20736 270.0 2.755 1.821 2.283 0.000 0.000 0.000 3/20736 280.0 2.661 1.754 2.198 0.000 0.000 0.000 3/20736 290.0 2.574 1.692 2.120 0.000 0.000 0.000 3/20736 300.0 2.492 1.635 2.047 0.000 0.000 0.000 3/20736 310.0 2.416 1.581 1.979 0.000 0.000 0.000 3/20736 320.0 2.345 1.531 1.916 0.000 0.000 0.000 3/20736 330.0 2.278 1.484 1.857 0.000 0.000 0.000 3/20736 340.0 2.215 1.441 1.801 0.000 0.000 0.000 3/20736 350.0 2.156 1.399 1.749 0.000 0.000 0.000 3/20736 360.0 2.099 1.360 1.700 0.000 0.000 0.000 3/20736 370.0 2.046 1.323 1.654 0.000 0.000 0.000 3/20736 380.0 1.996 1.288 1.610 0.000 0.000 0.000 3/20736 390.0 1.948 1.255 1.568 0.000 0.000 0.000 3/20736 400.0 1.902 1.224 1.529 0.000 0.000 0.000 3/20736 410.0 1.858 1.194 1.491 0.000 0.000 0.000 3/20736 420.0 1.817 1.166 1.456 0.000 0.000 0.000 3/20736 430.0 1.777 1.139 1.422 0.000 0.000 0.000 3/20736 440.0 1.739 1.113 1.389 0.000 0.000 0.000 3/20736 450.0 1.703 1.088 1.358 0.000 0.000 0.000 3/20736 460.0 1.668 1.065 1.329 0.000 0.000 0.000 3/20736 470.0 1.634 1.042 1.301 0.000 0.000 0.000 3/20736 480.0 1.602 1.021 1.273 0.000 0.000 0.000 3/20736 490.0 1.571 1.000 1.248 0.000 0.000 0.000 3/20736 500.0 1.541 0.980 1.223 0.000 0.000 0.000 3/20736 510.0 1.513 0.961 1.199 0.000 0.000 0.000 3/20736 520.0 1.485 0.942 1.176 0.000 0.000 0.000 3/20736 530.0 1.458 0.925 1.153 0.000 0.000 0.000 3/20736 540.0 1.433 0.908 1.132 0.000 0.000 0.000 3/20736 550.0 1.408 0.891 1.112 0.000 0.000 0.000 3/20736 560.0 1.384 0.875 1.092 0.000 0.000 0.000 3/20736 570.0 1.361 0.860 1.073 0.000 0.000 0.000 3/20736 580.0 1.338 0.845 1.054 0.000 0.000 0.000 3/20736 590.0 1.317 0.831 1.036 0.000 0.000 0.000 3/20736 600.0 1.296 0.817 1.019 0.000 0.000 0.000 3/20736 610.0 1.275 0.804 1.003 0.000 0.000 0.000 3/20736 620.0 1.255 0.791 0.986 0.000 0.000 0.000 3/20736 630.0 1.236 0.779 0.971 0.000 0.000 0.000 3/20736 640.0 1.218 0.766 0.956 0.000 0.000 0.000 3/20736 650.0 1.200 0.755 0.941 0.000 0.000 0.000 3/20736 660.0 1.182 0.743 0.927 0.000 0.000 0.000 3/20736 670.0 1.165 0.732 0.913 0.000 0.000 0.000 3/20736 680.0 1.149 0.722 0.900 0.000 0.000 0.000 3/20736 690.0 1.133 0.711 0.887 0.000 0.000 0.000 3/20736 700.0 1.117 0.701 0.874 0.000 0.000 0.000 3/20736 710.0 1.102 0.691 0.862 0.000 0.000 0.000 3/20736 720.0 1.087 0.682 0.850 0.000 0.000 0.000 3/20736 730.0 1.073 0.672 0.838 0.000 0.000 0.000 3/20736 740.0 1.059 0.663 0.827 0.000 0.000 0.000 3/20736 750.0 1.045 0.655 0.816 0.000 0.000 0.000 3/20736 760.0 1.032 0.646 0.805 0.000 0.000 0.000 3/20736 770.0 1.019 0.638 0.795 0.000 0.000 0.000 3/20736 780.0 1.006 0.629 0.785 0.000 0.000 0.000 3/20736 790.0 0.994 0.622 0.775 0.000 0.000 0.000 3/20736 800.0 0.981 0.614 0.765 0.000 0.000 0.000 3/20736 810.0 0.970 0.606 0.756 0.000 0.000 0.000 3/20736 820.0 0.958 0.599 0.746 0.000 0.000 0.000 3/20736 830.0 0.947 0.592 0.737 0.000 0.000 0.000 3/20736 840.0 0.936 0.585 0.729 0.000 0.000 0.000 3/20736 850.0 0.925 0.578 0.720 0.000 0.000 0.000 3/20736 860.0 0.915 0.571 0.712 0.000 0.000 0.000 3/20736 870.0 0.904 0.565 0.704 0.000 0.000 0.000 3/20736 880.0 0.894 0.558 0.696 0.000 0.000 0.000 3/20736 890.0 0.885 0.552 0.688 0.000 0.000 0.000 3/20736 900.0 0.875 0.546 0.680 0.000 0.000 0.000 3/20736 910.0 0.866 0.540 0.673 0.000 0.000 0.000 3/20736 920.0 0.856 0.534 0.665 0.000 0.000 0.000 3/20736 930.0 0.847 0.528 0.658 0.000 0.000 0.000 3/20736 940.0 0.839 0.523 0.651 0.000 0.000 0.000 3/20736 950.0 0.830 0.517 0.644 0.000 0.000 0.000 3/20736 960.0 0.821 0.512 0.638 0.000 0.000 0.000 3/20736 970.0 0.813 0.507 0.631 0.000 0.000 0.000 3/20736 980.0 0.805 0.501 0.625 0.000 0.000 0.000 3/20736 990.0 0.797 0.496 0.619 0.000 0.000 0.000 3/20736 1000.0 0.789 0.491 0.612 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m838.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:28:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|