----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:33:34]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.319407040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.319407040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.99961967307725 137.327 2 Ba 0.00000000000000 0.50000000000000 0.49961967307725 137.327 *3 Ba 0.18311598345266 0.81688401654734 0.75000000000000 137.327 4 Ba 0.18311598345266 0.18311598345266 0.25000000000000 137.327 5 Ba 0.31688401654734 0.31688401654734 0.75000000000000 137.327 6 Ba 0.31688401654734 0.68311598345266 0.25000000000000 137.327 7 Ba 0.50000000000000 0.00000000000000 0.00038032692275 137.327 8 Ba 0.50000000000000 0.00000000000000 0.50038032692275 137.327 9 Ba 0.68311598345266 0.31688401654734 0.25000000000000 137.327 10 Ba 0.68311598345266 0.68311598345266 0.75000000000000 137.327 11 Ba 0.81688401654734 0.81688401654734 0.25000000000000 137.327 12 Ba 0.81688401654734 0.18311598345266 0.75000000000000 137.327 *13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 14 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 15 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 16 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 *17 O 0.00000000000000 0.50000000000000 0.22419019291711 15.999 18 O 0.00000000000000 0.50000000000000 0.72419019291711 15.999 *19 O 0.11365950880474 0.84645868039742 0.40672371204724 15.999 20 O 0.11365950880474 0.15354131960258 0.90672371204724 15.999 21 O 0.15354131960258 0.11365950880474 0.59327628795276 15.999 22 O 0.15354131960258 0.88634049119526 0.09327628795276 15.999 23 O 0.34645868039742 0.61365950880474 0.90672371204724 15.999 24 O 0.34645868039742 0.38634049119526 0.40672371204724 15.999 25 O 0.38634049119526 0.34645868039742 0.09327628795276 15.999 26 O 0.38634049119526 0.65354131960258 0.59327628795276 15.999 27 O 0.50000000000000 0.00000000000000 0.27580980708289 15.999 28 O 0.50000000000000 0.00000000000000 0.77580980708289 15.999 29 O 0.61365950880474 0.34645868039742 0.59327628795276 15.999 30 O 0.61365950880474 0.65354131960258 0.09327628795276 15.999 31 O 0.65354131960258 0.61365950880474 0.40672371204724 15.999 32 O 0.65354131960258 0.38634049119526 0.90672371204724 15.999 33 O 0.84645868039742 0.88634049119526 0.59327628795276 15.999 34 O 0.84645868039742 0.11365950880474 0.09327628795276 15.999 35 O 0.88634049119526 0.15354131960258 0.40672371204724 15.999 36 O 0.88634049119526 0.84645868039742 0.90672371204724 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.319407040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.319407040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.99961967307725 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.49961967307725 137.327 > 2 *3 Ba 0.18311598345266 0.81688401654734 0.75000000000000 137.327 > 3 4 Ba 0.18311598345266 0.18311598345266 0.25000000000000 137.327 > 4 5 Ba 0.31688401654734 0.31688401654734 0.75000000000000 137.327 > 5 6 Ba 0.31688401654734 0.68311598345266 0.25000000000000 137.327 > 6 7 Ba 0.50000000000000 0.00000000000000 0.00038032692275 137.327 > 7 8 Ba 0.50000000000000 0.00000000000000 0.50038032692275 137.327 > 8 9 Ba 0.68311598345266 0.31688401654734 0.25000000000000 137.327 > 9 10 Ba 0.68311598345266 0.68311598345266 0.75000000000000 137.327 > 10 11 Ba 0.81688401654734 0.81688401654734 0.25000000000000 137.327 > 11 12 Ba 0.81688401654734 0.18311598345266 0.75000000000000 137.327 > 12 *13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 13 14 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 14 15 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 15 16 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 16 *17 O 0.00000000000000 0.50000000000000 0.22419019291711 15.999 > 17 18 O 0.00000000000000 0.50000000000000 0.72419019291711 15.999 > 18 *19 O 0.11365950880474 0.84645868039742 0.40672371204724 15.999 > 19 20 O 0.11365950880474 0.15354131960258 0.90672371204724 15.999 > 20 21 O 0.15354131960258 0.11365950880474 0.59327628795276 15.999 > 21 22 O 0.15354131960258 0.88634049119526 0.09327628795276 15.999 > 22 23 O 0.34645868039742 0.61365950880474 0.90672371204724 15.999 > 23 24 O 0.34645868039742 0.38634049119526 0.40672371204724 15.999 > 24 25 O 0.38634049119526 0.34645868039742 0.09327628795276 15.999 > 25 26 O 0.38634049119526 0.65354131960258 0.59327628795276 15.999 > 26 27 O 0.50000000000000 0.00000000000000 0.27580980708289 15.999 > 27 28 O 0.50000000000000 0.00000000000000 0.77580980708289 15.999 > 28 29 O 0.61365950880474 0.34645868039742 0.59327628795276 15.999 > 29 30 O 0.61365950880474 0.65354131960258 0.09327628795276 15.999 > 30 31 O 0.65354131960258 0.61365950880474 0.40672371204724 15.999 > 31 32 O 0.65354131960258 0.38634049119526 0.90672371204724 15.999 > 32 33 O 0.84645868039742 0.88634049119526 0.59327628795276 15.999 > 33 34 O 0.84645868039742 0.11365950880474 0.09327628795276 15.999 > 34 35 O 0.88634049119526 0.15354131960258 0.40672371204724 15.999 > 35 36 O 0.88634049119526 0.84645868039742 0.90672371204724 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.638814080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.638814080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.25000000000000 0.99961967307725 137.327 > 1 2 Ba 0.50000000000000 0.25000000000000 0.99961967307725 137.327 > 1 3 Ba 0.00000000000000 0.75000000000000 0.99961967307725 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.99961967307725 137.327 > 1 5 Ba 0.00000000000000 0.25000000000000 0.49961967307725 137.327 > 2 6 Ba 0.50000000000000 0.25000000000000 0.49961967307725 137.327 > 2 7 Ba 0.00000000000000 0.75000000000000 0.49961967307725 137.327 > 2 8 Ba 0.50000000000000 0.75000000000000 0.49961967307725 137.327 > 2 *9 Ba 0.09155799172633 0.40844200827367 0.75000000000000 137.327 > 3 10 Ba 0.59155799172633 0.40844200827367 0.75000000000000 137.327 > 3 11 Ba 0.09155799172633 0.90844200827367 0.75000000000000 137.327 > 3 12 Ba 0.59155799172633 0.90844200827367 0.75000000000000 137.327 > 3 13 Ba 0.09155799172633 0.09155799172633 0.25000000000000 137.327 > 4 14 Ba 0.59155799172633 0.09155799172633 0.25000000000000 137.327 > 4 15 Ba 0.09155799172633 0.59155799172633 0.25000000000000 137.327 > 4 16 Ba 0.59155799172633 0.59155799172633 0.25000000000000 137.327 > 4 17 Ba 0.15844200827367 0.15844200827367 0.75000000000000 137.327 > 5 18 Ba 0.65844200827367 0.15844200827367 0.75000000000000 137.327 > 5 19 Ba 0.15844200827367 0.65844200827367 0.75000000000000 137.327 > 5 20 Ba 0.65844200827367 0.65844200827367 0.75000000000000 137.327 > 5 21 Ba 0.15844200827367 0.34155799172633 0.25000000000000 137.327 > 6 22 Ba 0.65844200827367 0.34155799172633 0.25000000000000 137.327 > 6 23 Ba 0.15844200827367 0.84155799172633 0.25000000000000 137.327 > 6 24 Ba 0.65844200827367 0.84155799172633 0.25000000000000 137.327 > 6 25 Ba 0.25000000000000 0.00000000000000 0.00038032692275 137.327 > 7 26 Ba 0.75000000000000 0.00000000000000 0.00038032692275 137.327 > 7 27 Ba 0.25000000000000 0.50000000000000 0.00038032692275 137.327 > 7 28 Ba 0.75000000000000 0.50000000000000 0.00038032692275 137.327 > 7 29 Ba 0.25000000000000 0.00000000000000 0.50038032692275 137.327 > 8 30 Ba 0.75000000000000 0.00000000000000 0.50038032692275 137.327 > 8 31 Ba 0.25000000000000 0.50000000000000 0.50038032692275 137.327 > 8 32 Ba 0.75000000000000 0.50000000000000 0.50038032692275 137.327 > 8 33 Ba 0.34155799172633 0.15844200827367 0.25000000000000 137.327 > 9 34 Ba 0.84155799172633 0.15844200827367 0.25000000000000 137.327 > 9 35 Ba 0.34155799172633 0.65844200827367 0.25000000000000 137.327 > 9 36 Ba 0.84155799172633 0.65844200827367 0.25000000000000 137.327 > 9 37 Ba 0.34155799172633 0.34155799172633 0.75000000000000 137.327 > 10 38 Ba 0.84155799172633 0.34155799172633 0.75000000000000 137.327 > 10 39 Ba 0.34155799172633 0.84155799172633 0.75000000000000 137.327 > 10 40 Ba 0.84155799172633 0.84155799172633 0.75000000000000 137.327 > 10 41 Ba 0.40844200827367 0.40844200827367 0.25000000000000 137.327 > 11 42 Ba 0.90844200827367 0.40844200827367 0.25000000000000 137.327 > 11 43 Ba 0.40844200827367 0.90844200827367 0.25000000000000 137.327 > 11 44 Ba 0.90844200827367 0.90844200827367 0.25000000000000 137.327 > 11 45 Ba 0.40844200827367 0.09155799172633 0.75000000000000 137.327 > 12 46 Ba 0.90844200827367 0.09155799172633 0.75000000000000 137.327 > 12 47 Ba 0.40844200827367 0.59155799172633 0.75000000000000 137.327 > 12 48 Ba 0.90844200827367 0.59155799172633 0.75000000000000 137.327 > 12 *49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 13 50 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 13 51 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 13 52 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 13 53 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 14 54 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 14 55 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 14 56 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 14 57 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 15 58 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 15 59 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 15 60 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 15 61 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 16 62 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 16 63 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 16 64 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 16 *65 O 0.00000000000000 0.25000000000000 0.22419019291711 15.999 > 17 66 O 0.50000000000000 0.25000000000000 0.22419019291711 15.999 > 17 67 O 0.00000000000000 0.75000000000000 0.22419019291711 15.999 > 17 68 O 0.50000000000000 0.75000000000000 0.22419019291711 15.999 > 17 69 O 0.00000000000000 0.25000000000000 0.72419019291711 15.999 > 18 70 O 0.50000000000000 0.25000000000000 0.72419019291711 15.999 > 18 71 O 0.00000000000000 0.75000000000000 0.72419019291711 15.999 > 18 72 O 0.50000000000000 0.75000000000000 0.72419019291711 15.999 > 18 *73 O 0.05682975440237 0.42322934019871 0.40672371204724 15.999 > 19 74 O 0.55682975440237 0.42322934019871 0.40672371204724 15.999 > 19 75 O 0.05682975440237 0.92322934019871 0.40672371204724 15.999 > 19 76 O 0.55682975440237 0.92322934019871 0.40672371204724 15.999 > 19 77 O 0.05682975440237 0.07677065980129 0.90672371204724 15.999 > 20 78 O 0.55682975440237 0.07677065980129 0.90672371204724 15.999 > 20 79 O 0.05682975440237 0.57677065980129 0.90672371204724 15.999 > 20 80 O 0.55682975440237 0.57677065980129 0.90672371204724 15.999 > 20 81 O 0.07677065980129 0.05682975440237 0.59327628795276 15.999 > 21 82 O 0.57677065980129 0.05682975440237 0.59327628795276 15.999 > 21 83 O 0.07677065980129 0.55682975440237 0.59327628795276 15.999 > 21 84 O 0.57677065980129 0.55682975440237 0.59327628795276 15.999 > 21 85 O 0.07677065980129 0.44317024559763 0.09327628795276 15.999 > 22 86 O 0.57677065980129 0.44317024559763 0.09327628795276 15.999 > 22 87 O 0.07677065980129 0.94317024559763 0.09327628795276 15.999 > 22 88 O 0.57677065980129 0.94317024559763 0.09327628795276 15.999 > 22 89 O 0.17322934019871 0.30682975440237 0.90672371204724 15.999 > 23 90 O 0.67322934019871 0.30682975440237 0.90672371204724 15.999 > 23 91 O 0.17322934019871 0.80682975440237 0.90672371204724 15.999 > 23 92 O 0.67322934019871 0.80682975440237 0.90672371204724 15.999 > 23 93 O 0.17322934019871 0.19317024559763 0.40672371204724 15.999 > 24 94 O 0.67322934019871 0.19317024559763 0.40672371204724 15.999 > 24 95 O 0.17322934019871 0.69317024559763 0.40672371204724 15.999 > 24 96 O 0.67322934019871 0.69317024559763 0.40672371204724 15.999 > 24 97 O 0.19317024559763 0.17322934019871 0.09327628795276 15.999 > 25 98 O 0.69317024559763 0.17322934019871 0.09327628795276 15.999 > 25 99 O 0.19317024559763 0.67322934019871 0.09327628795276 15.999 > 25 100 O 0.69317024559763 0.67322934019871 0.09327628795276 15.999 > 25 101 O 0.19317024559763 0.32677065980129 0.59327628795276 15.999 > 26 102 O 0.69317024559763 0.32677065980129 0.59327628795276 15.999 > 26 103 O 0.19317024559763 0.82677065980129 0.59327628795276 15.999 > 26 104 O 0.69317024559763 0.82677065980129 0.59327628795276 15.999 > 26 105 O 0.25000000000000 0.00000000000000 0.27580980708289 15.999 > 27 106 O 0.75000000000000 0.00000000000000 0.27580980708289 15.999 > 27 107 O 0.25000000000000 0.50000000000000 0.27580980708289 15.999 > 27 108 O 0.75000000000000 0.50000000000000 0.27580980708289 15.999 > 27 109 O 0.25000000000000 0.00000000000000 0.77580980708289 15.999 > 28 110 O 0.75000000000000 0.00000000000000 0.77580980708289 15.999 > 28 111 O 0.25000000000000 0.50000000000000 0.77580980708289 15.999 > 28 112 O 0.75000000000000 0.50000000000000 0.77580980708289 15.999 > 28 113 O 0.30682975440237 0.17322934019871 0.59327628795276 15.999 > 29 114 O 0.80682975440237 0.17322934019871 0.59327628795276 15.999 > 29 115 O 0.30682975440237 0.67322934019871 0.59327628795276 15.999 > 29 116 O 0.80682975440237 0.67322934019871 0.59327628795276 15.999 > 29 117 O 0.30682975440237 0.32677065980129 0.09327628795276 15.999 > 30 118 O 0.80682975440237 0.32677065980129 0.09327628795276 15.999 > 30 119 O 0.30682975440237 0.82677065980129 0.09327628795276 15.999 > 30 120 O 0.80682975440237 0.82677065980129 0.09327628795276 15.999 > 30 121 O 0.32677065980129 0.30682975440237 0.40672371204724 15.999 > 31 122 O 0.82677065980129 0.30682975440237 0.40672371204724 15.999 > 31 123 O 0.32677065980129 0.80682975440237 0.40672371204724 15.999 > 31 124 O 0.82677065980129 0.80682975440237 0.40672371204724 15.999 > 31 125 O 0.32677065980129 0.19317024559763 0.90672371204724 15.999 > 32 126 O 0.82677065980129 0.19317024559763 0.90672371204724 15.999 > 32 127 O 0.32677065980129 0.69317024559763 0.90672371204724 15.999 > 32 128 O 0.82677065980129 0.69317024559763 0.90672371204724 15.999 > 32 129 O 0.42322934019871 0.44317024559763 0.59327628795276 15.999 > 33 130 O 0.92322934019871 0.44317024559763 0.59327628795276 15.999 > 33 131 O 0.42322934019871 0.94317024559763 0.59327628795276 15.999 > 33 132 O 0.92322934019871 0.94317024559763 0.59327628795276 15.999 > 33 133 O 0.42322934019871 0.05682975440237 0.09327628795276 15.999 > 34 134 O 0.92322934019871 0.05682975440237 0.09327628795276 15.999 > 34 135 O 0.42322934019871 0.55682975440237 0.09327628795276 15.999 > 34 136 O 0.92322934019871 0.55682975440237 0.09327628795276 15.999 > 34 137 O 0.44317024559763 0.07677065980129 0.40672371204724 15.999 > 35 138 O 0.94317024559763 0.07677065980129 0.40672371204724 15.999 > 35 139 O 0.44317024559763 0.57677065980129 0.40672371204724 15.999 > 35 140 O 0.94317024559763 0.57677065980129 0.40672371204724 15.999 > 35 141 O 0.44317024559763 0.42322934019871 0.90672371204724 15.999 > 36 142 O 0.94317024559763 0.42322934019871 0.90672371204724 15.999 > 36 143 O 0.44317024559763 0.92322934019871 0.90672371204724 15.999 > 36 144 O 0.94317024559763 0.92322934019871 0.90672371204724 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9782766 0.0000000 0.0000000 0.0000000 3.9782766 0.0000000 0.0000000 0.0000000 4.0432278 -------------------------- Born effective charges -------------------------- 1 Ba 2.5660468 0.0150679 0.0000000 -0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 2 Ba 2.5660468 -0.0150679 0.0000000 0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 3 Ba 2.8189457 0.0793197 0.0043687 0.0793197 2.8189457 0.0043687 -0.0160091 -0.0160091 2.6186337 4 Ba 2.8189457 -0.0793197 0.0043687 -0.0793197 2.8189457 -0.0043687 -0.0160091 0.0160091 2.6186337 5 Ba 2.8189457 -0.0793197 0.0043687 -0.0793197 2.8189457 -0.0043687 -0.0160091 0.0160091 2.6186337 6 Ba 2.8189457 0.0793197 0.0043687 0.0793197 2.8189457 0.0043687 -0.0160091 -0.0160091 2.6186337 7 Ba 2.5660468 0.0150679 0.0000000 -0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 8 Ba 2.5660468 -0.0150679 0.0000000 0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 9 Ba 2.8189457 0.0793197 -0.0043687 0.0793197 2.8189457 -0.0043687 0.0160091 0.0160091 2.6186337 10 Ba 2.8189457 -0.0793197 -0.0043687 -0.0793197 2.8189457 0.0043687 0.0160091 -0.0160091 2.6186337 11 Ba 2.8189457 -0.0793197 -0.0043687 -0.0793197 2.8189457 0.0043687 0.0160091 -0.0160091 2.6186337 12 Ba 2.8189457 0.0793197 -0.0043687 0.0793197 2.8189457 -0.0043687 0.0160091 0.0160091 2.6186337 13 Ge 2.7923034 -0.0311118 0.0000000 0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 14 Ge 2.7923034 0.0311118 0.0000000 -0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 15 Ge 2.7923034 -0.0311118 0.0000000 0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 16 Ge 2.7923034 0.0311118 0.0000000 -0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 17 O -2.6873828 0.2132885 0.0000000 -0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 18 O -2.6873828 -0.2132885 0.0000000 0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 19 O -1.9827552 0.2216226 0.2857126 0.2087560 -2.1716741 -0.3619294 0.3271140 -0.3485249 -2.2423033 20 O -1.9827552 -0.2216226 0.2857126 -0.2087560 -2.1716741 0.3619294 0.3271140 0.3485249 -2.2423033 21 O -2.1716741 -0.2087560 -0.3619294 -0.2216226 -1.9827552 -0.2857126 -0.3485249 -0.3271140 -2.2423033 22 O -2.1716741 0.2087560 -0.3619294 0.2216226 -1.9827552 0.2857126 -0.3485249 0.3271140 -2.2423033 23 O -2.1716741 0.2087560 -0.3619294 0.2216226 -1.9827552 0.2857126 -0.3485249 0.3271140 -2.2423033 24 O -2.1716741 -0.2087560 -0.3619294 -0.2216226 -1.9827552 -0.2857126 -0.3485249 -0.3271140 -2.2423033 25 O -1.9827552 -0.2216226 0.2857126 -0.2087560 -2.1716741 0.3619294 0.3271140 0.3485249 -2.2423033 26 O -1.9827552 0.2216226 0.2857126 0.2087560 -2.1716741 -0.3619294 0.3271140 -0.3485249 -2.2423033 27 O -2.6873828 -0.2132885 0.0000000 0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 28 O -2.6873828 0.2132885 0.0000000 -0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 29 O -1.9827552 0.2216226 -0.2857126 0.2087560 -2.1716741 0.3619294 -0.3271140 0.3485249 -2.2423033 30 O -1.9827552 -0.2216226 -0.2857126 -0.2087560 -2.1716741 -0.3619294 -0.3271140 -0.3485249 -2.2423033 31 O -2.1716741 -0.2087560 0.3619294 -0.2216226 -1.9827552 0.2857126 0.3485249 0.3271140 -2.2423033 32 O -2.1716741 0.2087560 0.3619294 0.2216226 -1.9827552 -0.2857126 0.3485249 -0.3271140 -2.2423033 33 O -2.1716741 -0.2087560 0.3619294 -0.2216226 -1.9827552 0.2857126 0.3485249 0.3271140 -2.2423033 34 O -2.1716741 0.2087560 0.3619294 0.2216226 -1.9827552 -0.2857126 0.3485249 -0.3271140 -2.2423033 35 O -1.9827552 0.2216226 -0.2857126 0.2087560 -2.1716741 0.3619294 -0.3271140 0.3485249 -2.2423033 36 O -1.9827552 -0.2216226 -0.2857126 -0.2087560 -2.1716741 -0.3619294 -0.3271140 -0.3485249 -2.2423033 ---------------------------------------------------------------------------- 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: 1563 Number of blocks in projector: 1563 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 349 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 207 Use standard eigh solver. Tree of FC basis block matrices: - (1563, 1540), data: False |-- (207, 202), data: True |-- (349, 343), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 4), data: (628, 10) @ (10, 4) |-- (128, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 2.765 Solver_block: 200 / 320 - Time: 2.812 Solver_block: 300 / 320 - Time: 2.808 Solver_block: 320 / 320 - Time: 0.654 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.078 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1563 Number of blocks in projector: 1563 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 379 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 349 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 207 Use standard eigh solver. Tree of FC basis block matrices: - (1563, 1540), data: False |-- (207, 202), data: True |-- (349, 343), data: True |-- (379, 373), data: True |-- (628, 622), data: False |-- (628, 4), data: (628, 10) @ (10, 4) |-- (128, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 03:34:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:34:01]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.319407040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.319407040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.99961967307725 137.327 2 Ba 0.00000000000000 0.50000000000000 0.49961967307725 137.327 3 Ba 0.18311598345266 0.81688401654734 0.75000000000000 137.327 4 Ba 0.18311598345266 0.18311598345266 0.25000000000000 137.327 5 Ba 0.31688401654734 0.31688401654734 0.75000000000000 137.327 6 Ba 0.31688401654734 0.68311598345266 0.25000000000000 137.327 7 Ba 0.50000000000000 0.00000000000000 0.00038032692275 137.327 8 Ba 0.50000000000000 0.00000000000000 0.50038032692275 137.327 9 Ba 0.68311598345266 0.31688401654734 0.25000000000000 137.327 10 Ba 0.68311598345266 0.68311598345266 0.75000000000000 137.327 11 Ba 0.81688401654734 0.81688401654734 0.25000000000000 137.327 12 Ba 0.81688401654734 0.18311598345266 0.75000000000000 137.327 13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 14 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 15 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 16 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 17 O 0.00000000000000 0.50000000000000 0.22419019291711 15.999 18 O 0.00000000000000 0.50000000000000 0.72419019291711 15.999 19 O 0.11365950880474 0.84645868039742 0.40672371204724 15.999 20 O 0.11365950880474 0.15354131960258 0.90672371204724 15.999 21 O 0.15354131960258 0.11365950880474 0.59327628795276 15.999 22 O 0.15354131960258 0.88634049119526 0.09327628795276 15.999 23 O 0.34645868039742 0.61365950880474 0.90672371204724 15.999 24 O 0.34645868039742 0.38634049119526 0.40672371204724 15.999 25 O 0.38634049119526 0.34645868039742 0.09327628795276 15.999 26 O 0.38634049119526 0.65354131960258 0.59327628795276 15.999 27 O 0.50000000000000 0.00000000000000 0.27580980708289 15.999 28 O 0.50000000000000 0.00000000000000 0.77580980708289 15.999 29 O 0.61365950880474 0.34645868039742 0.59327628795276 15.999 30 O 0.61365950880474 0.65354131960258 0.09327628795276 15.999 31 O 0.65354131960258 0.61365950880474 0.40672371204724 15.999 32 O 0.65354131960258 0.38634049119526 0.90672371204724 15.999 33 O 0.84645868039742 0.88634049119526 0.59327628795276 15.999 34 O 0.84645868039742 0.11365950880474 0.09327628795276 15.999 35 O 0.88634049119526 0.15354131960258 0.40672371204724 15.999 36 O 0.88634049119526 0.84645868039742 0.90672371204724 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.638814080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.638814080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.25000000000000 0.99961967307725 137.327 > 1 2 Ba 0.50000000000000 0.25000000000000 0.99961967307725 137.327 > 1 3 Ba 0.00000000000000 0.75000000000000 0.99961967307725 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.99961967307725 137.327 > 1 5 Ba 0.00000000000000 0.25000000000000 0.49961967307725 137.327 > 5 6 Ba 0.50000000000000 0.25000000000000 0.49961967307725 137.327 > 5 7 Ba 0.00000000000000 0.75000000000000 0.49961967307725 137.327 > 5 8 Ba 0.50000000000000 0.75000000000000 0.49961967307725 137.327 > 5 9 Ba 0.09155799172633 0.40844200827367 0.75000000000000 137.327 > 9 10 Ba 0.59155799172633 0.40844200827367 0.75000000000000 137.327 > 9 11 Ba 0.09155799172633 0.90844200827367 0.75000000000000 137.327 > 9 12 Ba 0.59155799172633 0.90844200827367 0.75000000000000 137.327 > 9 13 Ba 0.09155799172633 0.09155799172633 0.25000000000000 137.327 > 13 14 Ba 0.59155799172633 0.09155799172633 0.25000000000000 137.327 > 13 15 Ba 0.09155799172633 0.59155799172633 0.25000000000000 137.327 > 13 16 Ba 0.59155799172633 0.59155799172633 0.25000000000000 137.327 > 13 17 Ba 0.15844200827367 0.15844200827367 0.75000000000000 137.327 > 17 18 Ba 0.65844200827367 0.15844200827367 0.75000000000000 137.327 > 17 19 Ba 0.15844200827367 0.65844200827367 0.75000000000000 137.327 > 17 20 Ba 0.65844200827367 0.65844200827367 0.75000000000000 137.327 > 17 21 Ba 0.15844200827367 0.34155799172633 0.25000000000000 137.327 > 21 22 Ba 0.65844200827367 0.34155799172633 0.25000000000000 137.327 > 21 23 Ba 0.15844200827367 0.84155799172633 0.25000000000000 137.327 > 21 24 Ba 0.65844200827367 0.84155799172633 0.25000000000000 137.327 > 21 25 Ba 0.25000000000000 0.00000000000000 0.00038032692275 137.327 > 25 26 Ba 0.75000000000000 0.00000000000000 0.00038032692275 137.327 > 25 27 Ba 0.25000000000000 0.50000000000000 0.00038032692275 137.327 > 25 28 Ba 0.75000000000000 0.50000000000000 0.00038032692275 137.327 > 25 29 Ba 0.25000000000000 0.00000000000000 0.50038032692275 137.327 > 29 30 Ba 0.75000000000000 0.00000000000000 0.50038032692275 137.327 > 29 31 Ba 0.25000000000000 0.50000000000000 0.50038032692275 137.327 > 29 32 Ba 0.75000000000000 0.50000000000000 0.50038032692275 137.327 > 29 33 Ba 0.34155799172633 0.15844200827367 0.25000000000000 137.327 > 33 34 Ba 0.84155799172633 0.15844200827367 0.25000000000000 137.327 > 33 35 Ba 0.34155799172633 0.65844200827367 0.25000000000000 137.327 > 33 36 Ba 0.84155799172633 0.65844200827367 0.25000000000000 137.327 > 33 37 Ba 0.34155799172633 0.34155799172633 0.75000000000000 137.327 > 37 38 Ba 0.84155799172633 0.34155799172633 0.75000000000000 137.327 > 37 39 Ba 0.34155799172633 0.84155799172633 0.75000000000000 137.327 > 37 40 Ba 0.84155799172633 0.84155799172633 0.75000000000000 137.327 > 37 41 Ba 0.40844200827367 0.40844200827367 0.25000000000000 137.327 > 41 42 Ba 0.90844200827367 0.40844200827367 0.25000000000000 137.327 > 41 43 Ba 0.40844200827367 0.90844200827367 0.25000000000000 137.327 > 41 44 Ba 0.90844200827367 0.90844200827367 0.25000000000000 137.327 > 41 45 Ba 0.40844200827367 0.09155799172633 0.75000000000000 137.327 > 45 46 Ba 0.90844200827367 0.09155799172633 0.75000000000000 137.327 > 45 47 Ba 0.40844200827367 0.59155799172633 0.75000000000000 137.327 > 45 48 Ba 0.90844200827367 0.59155799172633 0.75000000000000 137.327 > 45 49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 49 50 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 49 51 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 49 52 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 49 53 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 53 54 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 53 55 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 53 56 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 53 57 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 57 58 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 57 59 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 57 60 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 57 61 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 61 62 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 61 63 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 61 64 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 61 65 O 0.00000000000000 0.25000000000000 0.22419019291711 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.22419019291711 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.22419019291711 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.22419019291711 15.999 > 65 69 O 0.00000000000000 0.25000000000000 0.72419019291711 15.999 > 69 70 O 0.50000000000000 0.25000000000000 0.72419019291711 15.999 > 69 71 O 0.00000000000000 0.75000000000000 0.72419019291711 15.999 > 69 72 O 0.50000000000000 0.75000000000000 0.72419019291711 15.999 > 69 73 O 0.05682975440237 0.42322934019871 0.40672371204724 15.999 > 73 74 O 0.55682975440237 0.42322934019871 0.40672371204724 15.999 > 73 75 O 0.05682975440237 0.92322934019871 0.40672371204724 15.999 > 73 76 O 0.55682975440237 0.92322934019871 0.40672371204724 15.999 > 73 77 O 0.05682975440237 0.07677065980129 0.90672371204724 15.999 > 77 78 O 0.55682975440237 0.07677065980129 0.90672371204724 15.999 > 77 79 O 0.05682975440237 0.57677065980129 0.90672371204724 15.999 > 77 80 O 0.55682975440237 0.57677065980129 0.90672371204724 15.999 > 77 81 O 0.07677065980129 0.05682975440237 0.59327628795276 15.999 > 81 82 O 0.57677065980129 0.05682975440237 0.59327628795276 15.999 > 81 83 O 0.07677065980129 0.55682975440237 0.59327628795276 15.999 > 81 84 O 0.57677065980129 0.55682975440237 0.59327628795276 15.999 > 81 85 O 0.07677065980129 0.44317024559763 0.09327628795276 15.999 > 85 86 O 0.57677065980129 0.44317024559763 0.09327628795276 15.999 > 85 87 O 0.07677065980129 0.94317024559763 0.09327628795276 15.999 > 85 88 O 0.57677065980129 0.94317024559763 0.09327628795276 15.999 > 85 89 O 0.17322934019871 0.30682975440237 0.90672371204724 15.999 > 89 90 O 0.67322934019871 0.30682975440237 0.90672371204724 15.999 > 89 91 O 0.17322934019871 0.80682975440237 0.90672371204724 15.999 > 89 92 O 0.67322934019871 0.80682975440237 0.90672371204724 15.999 > 89 93 O 0.17322934019871 0.19317024559763 0.40672371204724 15.999 > 93 94 O 0.67322934019871 0.19317024559763 0.40672371204724 15.999 > 93 95 O 0.17322934019871 0.69317024559763 0.40672371204724 15.999 > 93 96 O 0.67322934019871 0.69317024559763 0.40672371204724 15.999 > 93 97 O 0.19317024559763 0.17322934019871 0.09327628795276 15.999 > 97 98 O 0.69317024559763 0.17322934019871 0.09327628795276 15.999 > 97 99 O 0.19317024559763 0.67322934019871 0.09327628795276 15.999 > 97 100 O 0.69317024559763 0.67322934019871 0.09327628795276 15.999 > 97 101 O 0.19317024559763 0.32677065980129 0.59327628795276 15.999 > 101 102 O 0.69317024559763 0.32677065980129 0.59327628795276 15.999 > 101 103 O 0.19317024559763 0.82677065980129 0.59327628795276 15.999 > 101 104 O 0.69317024559763 0.82677065980129 0.59327628795276 15.999 > 101 105 O 0.25000000000000 0.00000000000000 0.27580980708289 15.999 > 105 106 O 0.75000000000000 0.00000000000000 0.27580980708289 15.999 > 105 107 O 0.25000000000000 0.50000000000000 0.27580980708289 15.999 > 105 108 O 0.75000000000000 0.50000000000000 0.27580980708289 15.999 > 105 109 O 0.25000000000000 0.00000000000000 0.77580980708289 15.999 > 109 110 O 0.75000000000000 0.00000000000000 0.77580980708289 15.999 > 109 111 O 0.25000000000000 0.50000000000000 0.77580980708289 15.999 > 109 112 O 0.75000000000000 0.50000000000000 0.77580980708289 15.999 > 109 113 O 0.30682975440237 0.17322934019871 0.59327628795276 15.999 > 113 114 O 0.80682975440237 0.17322934019871 0.59327628795276 15.999 > 113 115 O 0.30682975440237 0.67322934019871 0.59327628795276 15.999 > 113 116 O 0.80682975440237 0.67322934019871 0.59327628795276 15.999 > 113 117 O 0.30682975440237 0.32677065980129 0.09327628795276 15.999 > 117 118 O 0.80682975440237 0.32677065980129 0.09327628795276 15.999 > 117 119 O 0.30682975440237 0.82677065980129 0.09327628795276 15.999 > 117 120 O 0.80682975440237 0.82677065980129 0.09327628795276 15.999 > 117 121 O 0.32677065980129 0.30682975440237 0.40672371204724 15.999 > 121 122 O 0.82677065980129 0.30682975440237 0.40672371204724 15.999 > 121 123 O 0.32677065980129 0.80682975440237 0.40672371204724 15.999 > 121 124 O 0.82677065980129 0.80682975440237 0.40672371204724 15.999 > 121 125 O 0.32677065980129 0.19317024559763 0.90672371204724 15.999 > 125 126 O 0.82677065980129 0.19317024559763 0.90672371204724 15.999 > 125 127 O 0.32677065980129 0.69317024559763 0.90672371204724 15.999 > 125 128 O 0.82677065980129 0.69317024559763 0.90672371204724 15.999 > 125 129 O 0.42322934019871 0.44317024559763 0.59327628795276 15.999 > 129 130 O 0.92322934019871 0.44317024559763 0.59327628795276 15.999 > 129 131 O 0.42322934019871 0.94317024559763 0.59327628795276 15.999 > 129 132 O 0.92322934019871 0.94317024559763 0.59327628795276 15.999 > 129 133 O 0.42322934019871 0.05682975440237 0.09327628795276 15.999 > 133 134 O 0.92322934019871 0.05682975440237 0.09327628795276 15.999 > 133 135 O 0.42322934019871 0.55682975440237 0.09327628795276 15.999 > 133 136 O 0.92322934019871 0.55682975440237 0.09327628795276 15.999 > 133 137 O 0.44317024559763 0.07677065980129 0.40672371204724 15.999 > 137 138 O 0.94317024559763 0.07677065980129 0.40672371204724 15.999 > 137 139 O 0.44317024559763 0.57677065980129 0.40672371204724 15.999 > 137 140 O 0.94317024559763 0.57677065980129 0.40672371204724 15.999 > 137 141 O 0.44317024559763 0.42322934019871 0.90672371204724 15.999 > 141 142 O 0.94317024559763 0.42322934019871 0.90672371204724 15.999 > 141 143 O 0.44317024559763 0.92322934019871 0.90672371204724 15.999 > 141 144 O 0.94317024559763 0.92322934019871 0.90672371204724 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9782766 0.0000000 0.0000000 0.0000000 3.9782766 0.0000000 0.0000000 0.0000000 4.0432278 -------------------------- Born effective charges -------------------------- 1 Ba 2.5660468 0.0150679 0.0000000 -0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 2 Ba 2.5660468 -0.0150679 0.0000000 0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 3 Ba 2.8189457 0.0793197 0.0043687 0.0793197 2.8189457 0.0043687 -0.0160091 -0.0160091 2.6186337 4 Ba 2.8189457 -0.0793197 0.0043687 -0.0793197 2.8189457 -0.0043687 -0.0160091 0.0160091 2.6186337 5 Ba 2.8189457 -0.0793197 0.0043687 -0.0793197 2.8189457 -0.0043687 -0.0160091 0.0160091 2.6186337 6 Ba 2.8189457 0.0793197 0.0043687 0.0793197 2.8189457 0.0043687 -0.0160091 -0.0160091 2.6186337 7 Ba 2.5660468 0.0150679 0.0000000 -0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 8 Ba 2.5660468 -0.0150679 0.0000000 0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 9 Ba 2.8189457 0.0793197 -0.0043687 0.0793197 2.8189457 -0.0043687 0.0160091 0.0160091 2.6186337 10 Ba 2.8189457 -0.0793197 -0.0043687 -0.0793197 2.8189457 0.0043687 0.0160091 -0.0160091 2.6186337 11 Ba 2.8189457 -0.0793197 -0.0043687 -0.0793197 2.8189457 0.0043687 0.0160091 -0.0160091 2.6186337 12 Ba 2.8189457 0.0793197 -0.0043687 0.0793197 2.8189457 -0.0043687 0.0160091 0.0160091 2.6186337 13 Ge 2.7923034 -0.0311118 0.0000000 0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 14 Ge 2.7923034 0.0311118 0.0000000 -0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 15 Ge 2.7923034 -0.0311118 0.0000000 0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 16 Ge 2.7923034 0.0311118 0.0000000 -0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 17 O -2.6873828 0.2132885 0.0000000 -0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 18 O -2.6873828 -0.2132885 0.0000000 0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 19 O -1.9827552 0.2216226 0.2857126 0.2087560 -2.1716741 -0.3619294 0.3271140 -0.3485249 -2.2423033 20 O -1.9827552 -0.2216226 0.2857126 -0.2087560 -2.1716741 0.3619294 0.3271140 0.3485249 -2.2423033 21 O -2.1716741 -0.2087560 -0.3619294 -0.2216226 -1.9827552 -0.2857126 -0.3485249 -0.3271140 -2.2423033 22 O -2.1716741 0.2087560 -0.3619294 0.2216226 -1.9827552 0.2857126 -0.3485249 0.3271140 -2.2423033 23 O -2.1716741 0.2087560 -0.3619294 0.2216226 -1.9827552 0.2857126 -0.3485249 0.3271140 -2.2423033 24 O -2.1716741 -0.2087560 -0.3619294 -0.2216226 -1.9827552 -0.2857126 -0.3485249 -0.3271140 -2.2423033 25 O -1.9827552 -0.2216226 0.2857126 -0.2087560 -2.1716741 0.3619294 0.3271140 0.3485249 -2.2423033 26 O -1.9827552 0.2216226 0.2857126 0.2087560 -2.1716741 -0.3619294 0.3271140 -0.3485249 -2.2423033 27 O -2.6873828 -0.2132885 0.0000000 0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 28 O -2.6873828 0.2132885 0.0000000 -0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 29 O -1.9827552 0.2216226 -0.2857126 0.2087560 -2.1716741 0.3619294 -0.3271140 0.3485249 -2.2423033 30 O -1.9827552 -0.2216226 -0.2857126 -0.2087560 -2.1716741 -0.3619294 -0.3271140 -0.3485249 -2.2423033 31 O -2.1716741 -0.2087560 0.3619294 -0.2216226 -1.9827552 0.2857126 0.3485249 0.3271140 -2.2423033 32 O -2.1716741 0.2087560 0.3619294 0.2216226 -1.9827552 -0.2857126 0.3485249 -0.3271140 -2.2423033 33 O -2.1716741 -0.2087560 0.3619294 -0.2216226 -1.9827552 0.2857126 0.3485249 0.3271140 -2.2423033 34 O -2.1716741 0.2087560 0.3619294 0.2216226 -1.9827552 -0.2857126 0.3485249 -0.3271140 -2.2423033 35 O -1.9827552 0.2216226 -0.2857126 0.2087560 -2.1716741 0.3619294 -0.3271140 0.3485249 -2.2423033 36 O -1.9827552 -0.2216226 -0.2857126 -0.2087560 -2.1716741 -0.3619294 -0.3271140 -0.3485249 -2.2423033 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzx) 0.00000000 (zzx) 0.00000000 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 03:34:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:34:29]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/ncc (130) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.319407040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.319407040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.99961967307725 137.327 2 Ba 0.00000000000000 0.50000000000000 0.49961967307725 137.327 3 Ba 0.18311598345266 0.81688401654734 0.75000000000000 137.327 4 Ba 0.18311598345266 0.18311598345266 0.25000000000000 137.327 5 Ba 0.31688401654734 0.31688401654734 0.75000000000000 137.327 6 Ba 0.31688401654734 0.68311598345266 0.25000000000000 137.327 7 Ba 0.50000000000000 0.00000000000000 0.00038032692275 137.327 8 Ba 0.50000000000000 0.00000000000000 0.50038032692275 137.327 9 Ba 0.68311598345266 0.31688401654734 0.25000000000000 137.327 10 Ba 0.68311598345266 0.68311598345266 0.75000000000000 137.327 11 Ba 0.81688401654734 0.81688401654734 0.25000000000000 137.327 12 Ba 0.81688401654734 0.18311598345266 0.75000000000000 137.327 13 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 14 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 15 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 16 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 17 O 0.00000000000000 0.50000000000000 0.22419019291711 15.999 18 O 0.00000000000000 0.50000000000000 0.72419019291711 15.999 19 O 0.11365950880474 0.84645868039742 0.40672371204724 15.999 20 O 0.11365950880474 0.15354131960258 0.90672371204724 15.999 21 O 0.15354131960258 0.11365950880474 0.59327628795276 15.999 22 O 0.15354131960258 0.88634049119526 0.09327628795276 15.999 23 O 0.34645868039742 0.61365950880474 0.90672371204724 15.999 24 O 0.34645868039742 0.38634049119526 0.40672371204724 15.999 25 O 0.38634049119526 0.34645868039742 0.09327628795276 15.999 26 O 0.38634049119526 0.65354131960258 0.59327628795276 15.999 27 O 0.50000000000000 0.00000000000000 0.27580980708289 15.999 28 O 0.50000000000000 0.00000000000000 0.77580980708289 15.999 29 O 0.61365950880474 0.34645868039742 0.59327628795276 15.999 30 O 0.61365950880474 0.65354131960258 0.09327628795276 15.999 31 O 0.65354131960258 0.61365950880474 0.40672371204724 15.999 32 O 0.65354131960258 0.38634049119526 0.90672371204724 15.999 33 O 0.84645868039742 0.88634049119526 0.59327628795276 15.999 34 O 0.84645868039742 0.11365950880474 0.09327628795276 15.999 35 O 0.88634049119526 0.15354131960258 0.40672371204724 15.999 36 O 0.88634049119526 0.84645868039742 0.90672371204724 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.638814080000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.638814080000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.664634030000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.25000000000000 0.99961967307725 137.327 > 1 2 Ba 0.50000000000000 0.25000000000000 0.99961967307725 137.327 > 1 3 Ba 0.00000000000000 0.75000000000000 0.99961967307725 137.327 > 1 4 Ba 0.50000000000000 0.75000000000000 0.99961967307725 137.327 > 1 5 Ba 0.00000000000000 0.25000000000000 0.49961967307725 137.327 > 5 6 Ba 0.50000000000000 0.25000000000000 0.49961967307725 137.327 > 5 7 Ba 0.00000000000000 0.75000000000000 0.49961967307725 137.327 > 5 8 Ba 0.50000000000000 0.75000000000000 0.49961967307725 137.327 > 5 9 Ba 0.09155799172633 0.40844200827367 0.75000000000000 137.327 > 9 10 Ba 0.59155799172633 0.40844200827367 0.75000000000000 137.327 > 9 11 Ba 0.09155799172633 0.90844200827367 0.75000000000000 137.327 > 9 12 Ba 0.59155799172633 0.90844200827367 0.75000000000000 137.327 > 9 13 Ba 0.09155799172633 0.09155799172633 0.25000000000000 137.327 > 13 14 Ba 0.59155799172633 0.09155799172633 0.25000000000000 137.327 > 13 15 Ba 0.09155799172633 0.59155799172633 0.25000000000000 137.327 > 13 16 Ba 0.59155799172633 0.59155799172633 0.25000000000000 137.327 > 13 17 Ba 0.15844200827367 0.15844200827367 0.75000000000000 137.327 > 17 18 Ba 0.65844200827367 0.15844200827367 0.75000000000000 137.327 > 17 19 Ba 0.15844200827367 0.65844200827367 0.75000000000000 137.327 > 17 20 Ba 0.65844200827367 0.65844200827367 0.75000000000000 137.327 > 17 21 Ba 0.15844200827367 0.34155799172633 0.25000000000000 137.327 > 21 22 Ba 0.65844200827367 0.34155799172633 0.25000000000000 137.327 > 21 23 Ba 0.15844200827367 0.84155799172633 0.25000000000000 137.327 > 21 24 Ba 0.65844200827367 0.84155799172633 0.25000000000000 137.327 > 21 25 Ba 0.25000000000000 0.00000000000000 0.00038032692275 137.327 > 25 26 Ba 0.75000000000000 0.00000000000000 0.00038032692275 137.327 > 25 27 Ba 0.25000000000000 0.50000000000000 0.00038032692275 137.327 > 25 28 Ba 0.75000000000000 0.50000000000000 0.00038032692275 137.327 > 25 29 Ba 0.25000000000000 0.00000000000000 0.50038032692275 137.327 > 29 30 Ba 0.75000000000000 0.00000000000000 0.50038032692275 137.327 > 29 31 Ba 0.25000000000000 0.50000000000000 0.50038032692275 137.327 > 29 32 Ba 0.75000000000000 0.50000000000000 0.50038032692275 137.327 > 29 33 Ba 0.34155799172633 0.15844200827367 0.25000000000000 137.327 > 33 34 Ba 0.84155799172633 0.15844200827367 0.25000000000000 137.327 > 33 35 Ba 0.34155799172633 0.65844200827367 0.25000000000000 137.327 > 33 36 Ba 0.84155799172633 0.65844200827367 0.25000000000000 137.327 > 33 37 Ba 0.34155799172633 0.34155799172633 0.75000000000000 137.327 > 37 38 Ba 0.84155799172633 0.34155799172633 0.75000000000000 137.327 > 37 39 Ba 0.34155799172633 0.84155799172633 0.75000000000000 137.327 > 37 40 Ba 0.84155799172633 0.84155799172633 0.75000000000000 137.327 > 37 41 Ba 0.40844200827367 0.40844200827367 0.25000000000000 137.327 > 41 42 Ba 0.90844200827367 0.40844200827367 0.25000000000000 137.327 > 41 43 Ba 0.40844200827367 0.90844200827367 0.25000000000000 137.327 > 41 44 Ba 0.90844200827367 0.90844200827367 0.25000000000000 137.327 > 41 45 Ba 0.40844200827367 0.09155799172633 0.75000000000000 137.327 > 45 46 Ba 0.90844200827367 0.09155799172633 0.75000000000000 137.327 > 45 47 Ba 0.40844200827367 0.59155799172633 0.75000000000000 137.327 > 45 48 Ba 0.90844200827367 0.59155799172633 0.75000000000000 137.327 > 45 49 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 49 50 Ge 0.50000000000000 0.00000000000000 0.00000000000000 72.640 > 49 51 Ge 0.00000000000000 0.50000000000000 0.00000000000000 72.640 > 49 52 Ge 0.50000000000000 0.50000000000000 0.00000000000000 72.640 > 49 53 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 53 54 Ge 0.50000000000000 0.00000000000000 0.50000000000000 72.640 > 53 55 Ge 0.00000000000000 0.50000000000000 0.50000000000000 72.640 > 53 56 Ge 0.50000000000000 0.50000000000000 0.50000000000000 72.640 > 53 57 Ge 0.25000000000000 0.25000000000000 0.00000000000000 72.640 > 57 58 Ge 0.75000000000000 0.25000000000000 0.00000000000000 72.640 > 57 59 Ge 0.25000000000000 0.75000000000000 0.00000000000000 72.640 > 57 60 Ge 0.75000000000000 0.75000000000000 0.00000000000000 72.640 > 57 61 Ge 0.25000000000000 0.25000000000000 0.50000000000000 72.640 > 61 62 Ge 0.75000000000000 0.25000000000000 0.50000000000000 72.640 > 61 63 Ge 0.25000000000000 0.75000000000000 0.50000000000000 72.640 > 61 64 Ge 0.75000000000000 0.75000000000000 0.50000000000000 72.640 > 61 65 O 0.00000000000000 0.25000000000000 0.22419019291711 15.999 > 65 66 O 0.50000000000000 0.25000000000000 0.22419019291711 15.999 > 65 67 O 0.00000000000000 0.75000000000000 0.22419019291711 15.999 > 65 68 O 0.50000000000000 0.75000000000000 0.22419019291711 15.999 > 65 69 O 0.00000000000000 0.25000000000000 0.72419019291711 15.999 > 69 70 O 0.50000000000000 0.25000000000000 0.72419019291711 15.999 > 69 71 O 0.00000000000000 0.75000000000000 0.72419019291711 15.999 > 69 72 O 0.50000000000000 0.75000000000000 0.72419019291711 15.999 > 69 73 O 0.05682975440237 0.42322934019871 0.40672371204724 15.999 > 73 74 O 0.55682975440237 0.42322934019871 0.40672371204724 15.999 > 73 75 O 0.05682975440237 0.92322934019871 0.40672371204724 15.999 > 73 76 O 0.55682975440237 0.92322934019871 0.40672371204724 15.999 > 73 77 O 0.05682975440237 0.07677065980129 0.90672371204724 15.999 > 77 78 O 0.55682975440237 0.07677065980129 0.90672371204724 15.999 > 77 79 O 0.05682975440237 0.57677065980129 0.90672371204724 15.999 > 77 80 O 0.55682975440237 0.57677065980129 0.90672371204724 15.999 > 77 81 O 0.07677065980129 0.05682975440237 0.59327628795276 15.999 > 81 82 O 0.57677065980129 0.05682975440237 0.59327628795276 15.999 > 81 83 O 0.07677065980129 0.55682975440237 0.59327628795276 15.999 > 81 84 O 0.57677065980129 0.55682975440237 0.59327628795276 15.999 > 81 85 O 0.07677065980129 0.44317024559763 0.09327628795276 15.999 > 85 86 O 0.57677065980129 0.44317024559763 0.09327628795276 15.999 > 85 87 O 0.07677065980129 0.94317024559763 0.09327628795276 15.999 > 85 88 O 0.57677065980129 0.94317024559763 0.09327628795276 15.999 > 85 89 O 0.17322934019871 0.30682975440237 0.90672371204724 15.999 > 89 90 O 0.67322934019871 0.30682975440237 0.90672371204724 15.999 > 89 91 O 0.17322934019871 0.80682975440237 0.90672371204724 15.999 > 89 92 O 0.67322934019871 0.80682975440237 0.90672371204724 15.999 > 89 93 O 0.17322934019871 0.19317024559763 0.40672371204724 15.999 > 93 94 O 0.67322934019871 0.19317024559763 0.40672371204724 15.999 > 93 95 O 0.17322934019871 0.69317024559763 0.40672371204724 15.999 > 93 96 O 0.67322934019871 0.69317024559763 0.40672371204724 15.999 > 93 97 O 0.19317024559763 0.17322934019871 0.09327628795276 15.999 > 97 98 O 0.69317024559763 0.17322934019871 0.09327628795276 15.999 > 97 99 O 0.19317024559763 0.67322934019871 0.09327628795276 15.999 > 97 100 O 0.69317024559763 0.67322934019871 0.09327628795276 15.999 > 97 101 O 0.19317024559763 0.32677065980129 0.59327628795276 15.999 > 101 102 O 0.69317024559763 0.32677065980129 0.59327628795276 15.999 > 101 103 O 0.19317024559763 0.82677065980129 0.59327628795276 15.999 > 101 104 O 0.69317024559763 0.82677065980129 0.59327628795276 15.999 > 101 105 O 0.25000000000000 0.00000000000000 0.27580980708289 15.999 > 105 106 O 0.75000000000000 0.00000000000000 0.27580980708289 15.999 > 105 107 O 0.25000000000000 0.50000000000000 0.27580980708289 15.999 > 105 108 O 0.75000000000000 0.50000000000000 0.27580980708289 15.999 > 105 109 O 0.25000000000000 0.00000000000000 0.77580980708289 15.999 > 109 110 O 0.75000000000000 0.00000000000000 0.77580980708289 15.999 > 109 111 O 0.25000000000000 0.50000000000000 0.77580980708289 15.999 > 109 112 O 0.75000000000000 0.50000000000000 0.77580980708289 15.999 > 109 113 O 0.30682975440237 0.17322934019871 0.59327628795276 15.999 > 113 114 O 0.80682975440237 0.17322934019871 0.59327628795276 15.999 > 113 115 O 0.30682975440237 0.67322934019871 0.59327628795276 15.999 > 113 116 O 0.80682975440237 0.67322934019871 0.59327628795276 15.999 > 113 117 O 0.30682975440237 0.32677065980129 0.09327628795276 15.999 > 117 118 O 0.80682975440237 0.32677065980129 0.09327628795276 15.999 > 117 119 O 0.30682975440237 0.82677065980129 0.09327628795276 15.999 > 117 120 O 0.80682975440237 0.82677065980129 0.09327628795276 15.999 > 117 121 O 0.32677065980129 0.30682975440237 0.40672371204724 15.999 > 121 122 O 0.82677065980129 0.30682975440237 0.40672371204724 15.999 > 121 123 O 0.32677065980129 0.80682975440237 0.40672371204724 15.999 > 121 124 O 0.82677065980129 0.80682975440237 0.40672371204724 15.999 > 121 125 O 0.32677065980129 0.19317024559763 0.90672371204724 15.999 > 125 126 O 0.82677065980129 0.19317024559763 0.90672371204724 15.999 > 125 127 O 0.32677065980129 0.69317024559763 0.90672371204724 15.999 > 125 128 O 0.82677065980129 0.69317024559763 0.90672371204724 15.999 > 125 129 O 0.42322934019871 0.44317024559763 0.59327628795276 15.999 > 129 130 O 0.92322934019871 0.44317024559763 0.59327628795276 15.999 > 129 131 O 0.42322934019871 0.94317024559763 0.59327628795276 15.999 > 129 132 O 0.92322934019871 0.94317024559763 0.59327628795276 15.999 > 129 133 O 0.42322934019871 0.05682975440237 0.09327628795276 15.999 > 133 134 O 0.92322934019871 0.05682975440237 0.09327628795276 15.999 > 133 135 O 0.42322934019871 0.55682975440237 0.09327628795276 15.999 > 133 136 O 0.92322934019871 0.55682975440237 0.09327628795276 15.999 > 133 137 O 0.44317024559763 0.07677065980129 0.40672371204724 15.999 > 137 138 O 0.94317024559763 0.07677065980129 0.40672371204724 15.999 > 137 139 O 0.44317024559763 0.57677065980129 0.40672371204724 15.999 > 137 140 O 0.94317024559763 0.57677065980129 0.40672371204724 15.999 > 137 141 O 0.44317024559763 0.42322934019871 0.90672371204724 15.999 > 141 142 O 0.94317024559763 0.42322934019871 0.90672371204724 15.999 > 141 143 O 0.44317024559763 0.92322934019871 0.90672371204724 15.999 > 141 144 O 0.94317024559763 0.92322934019871 0.90672371204724 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9782766 0.0000000 0.0000000 0.0000000 3.9782766 0.0000000 0.0000000 0.0000000 4.0432278 -------------------------- Born effective charges -------------------------- 1 Ba 2.5660468 0.0150679 0.0000000 -0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 2 Ba 2.5660468 -0.0150679 0.0000000 0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 3 Ba 2.8189457 0.0793197 0.0043687 0.0793197 2.8189457 0.0043687 -0.0160091 -0.0160091 2.6186337 4 Ba 2.8189457 -0.0793197 0.0043687 -0.0793197 2.8189457 -0.0043687 -0.0160091 0.0160091 2.6186337 5 Ba 2.8189457 -0.0793197 0.0043687 -0.0793197 2.8189457 -0.0043687 -0.0160091 0.0160091 2.6186337 6 Ba 2.8189457 0.0793197 0.0043687 0.0793197 2.8189457 0.0043687 -0.0160091 -0.0160091 2.6186337 7 Ba 2.5660468 0.0150679 0.0000000 -0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 8 Ba 2.5660468 -0.0150679 0.0000000 0.0150679 2.5660468 0.0000000 0.0000000 0.0000000 2.9080900 9 Ba 2.8189457 0.0793197 -0.0043687 0.0793197 2.8189457 -0.0043687 0.0160091 0.0160091 2.6186337 10 Ba 2.8189457 -0.0793197 -0.0043687 -0.0793197 2.8189457 0.0043687 0.0160091 -0.0160091 2.6186337 11 Ba 2.8189457 -0.0793197 -0.0043687 -0.0793197 2.8189457 0.0043687 0.0160091 -0.0160091 2.6186337 12 Ba 2.8189457 0.0793197 -0.0043687 0.0793197 2.8189457 -0.0043687 0.0160091 0.0160091 2.6186337 13 Ge 2.7923034 -0.0311118 0.0000000 0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 14 Ge 2.7923034 0.0311118 0.0000000 -0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 15 Ge 2.7923034 -0.0311118 0.0000000 0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 16 Ge 2.7923034 0.0311118 0.0000000 -0.0311118 2.7923034 0.0000000 0.0000000 0.0000000 3.3646151 17 O -2.6873828 0.2132885 0.0000000 -0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 18 O -2.6873828 -0.2132885 0.0000000 0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 19 O -1.9827552 0.2216226 0.2857126 0.2087560 -2.1716741 -0.3619294 0.3271140 -0.3485249 -2.2423033 20 O -1.9827552 -0.2216226 0.2857126 -0.2087560 -2.1716741 0.3619294 0.3271140 0.3485249 -2.2423033 21 O -2.1716741 -0.2087560 -0.3619294 -0.2216226 -1.9827552 -0.2857126 -0.3485249 -0.3271140 -2.2423033 22 O -2.1716741 0.2087560 -0.3619294 0.2216226 -1.9827552 0.2857126 -0.3485249 0.3271140 -2.2423033 23 O -2.1716741 0.2087560 -0.3619294 0.2216226 -1.9827552 0.2857126 -0.3485249 0.3271140 -2.2423033 24 O -2.1716741 -0.2087560 -0.3619294 -0.2216226 -1.9827552 -0.2857126 -0.3485249 -0.3271140 -2.2423033 25 O -1.9827552 -0.2216226 0.2857126 -0.2087560 -2.1716741 0.3619294 0.3271140 0.3485249 -2.2423033 26 O -1.9827552 0.2216226 0.2857126 0.2087560 -2.1716741 -0.3619294 0.3271140 -0.3485249 -2.2423033 27 O -2.6873828 -0.2132885 0.0000000 0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 28 O -2.6873828 0.2132885 0.0000000 -0.2132885 -2.6873828 0.0000000 0.0000000 0.0000000 -2.5407591 29 O -1.9827552 0.2216226 -0.2857126 0.2087560 -2.1716741 0.3619294 -0.3271140 0.3485249 -2.2423033 30 O -1.9827552 -0.2216226 -0.2857126 -0.2087560 -2.1716741 -0.3619294 -0.3271140 -0.3485249 -2.2423033 31 O -2.1716741 -0.2087560 0.3619294 -0.2216226 -1.9827552 0.2857126 0.3485249 0.3271140 -2.2423033 32 O -2.1716741 0.2087560 0.3619294 0.2216226 -1.9827552 -0.2857126 0.3485249 -0.3271140 -2.2423033 33 O -2.1716741 -0.2087560 0.3619294 -0.2216226 -1.9827552 0.2857126 0.3485249 0.3271140 -2.2423033 34 O -2.1716741 0.2087560 0.3619294 0.2216226 -1.9827552 -0.2857126 0.3485249 -0.3271140 -2.2423033 35 O -1.9827552 0.2216226 -0.2857126 0.2087560 -2.1716741 0.3619294 -0.3271140 0.3485249 -2.2423033 36 O -1.9827552 -0.2216226 -0.2857126 -0.2087560 -2.1716741 -0.3619294 -0.3271140 -0.3485249 -2.2423033 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzx) 0.00000000 (zzx) 0.00000000 (zxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 7 7 4 ] 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: 0.49, Number of G-points: 303, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| -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 1.515 ( 0.000 0.000 0.000) 0.000 1.515 ( -0.000 -0.000 0.000) 0.000 1.652 ( 0.000 0.000 -0.000) 0.000 1.652 ( 0.000 -0.000 -0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( -0.000 0.000 -0.000) 0.000 2.070 ( 0.000 -0.000 0.000) 0.000 2.088 ( -0.000 0.000 0.000) 0.000 2.099 ( 0.000 -0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.101 ( -0.000 0.000 -0.000) 0.000 2.179 ( 0.000 -0.000 0.000) 0.000 2.246 ( -0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.874 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.878 ( -0.000 0.000 0.000) 0.000 3.043 ( 0.000 -0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.373 ( -0.000 0.000 0.000) 0.000 3.391 ( 0.000 -0.000 -0.000) 0.000 3.391 ( 0.000 -0.000 -0.000) 0.000 3.394 ( 0.000 -0.000 -0.000) 0.000 3.394 ( 0.000 0.000 -0.000) 0.000 3.444 ( -0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 -0.000) 0.000 3.530 ( -0.000 0.000 0.000) 0.000 3.754 ( -0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.907 ( -0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.949 ( -0.000 0.000 0.000) 0.000 3.976 ( 0.000 -0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 -0.000 -0.000) 0.000 4.175 ( -0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 -0.000) 0.000 4.231 ( -0.000 0.000 0.000) 0.000 4.231 ( 0.000 -0.000 -0.000) 0.000 4.281 ( 0.000 -0.000 0.000) 0.000 4.689 ( 0.000 -0.000 0.000) 0.000 4.835 ( -0.000 0.000 0.000) 0.000 4.962 ( -0.000 0.000 0.000) 0.000 5.148 ( 0.000 -0.000 0.000) 0.000 5.148 ( -0.000 0.000 0.000) 0.000 5.276 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 -0.000 0.000) 0.000 5.280 ( -0.000 0.000 0.000) 0.000 5.315 ( 0.000 -0.000 0.000) 0.000 5.498 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 6.915 ( 0.000 0.000 0.000) 0.000 6.980 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 0.000 0.000) 0.000 7.000 ( 0.000 -0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.070 ( -0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.627 ( 0.000 0.000 0.000) 0.000 8.265 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.728 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 0.000 0.000) 0.000 8.891 ( 0.000 -0.000 0.000) 0.000 8.975 ( 0.000 0.000 0.000) 0.000 9.386 ( 0.000 0.000 0.000) 0.000 9.386 ( 0.000 0.000 0.000) 0.000 9.554 ( 0.000 -0.000 0.000) 0.000 9.554 ( 0.000 0.000 -0.000) 0.000 10.200 ( -0.000 0.000 0.000) 0.000 10.221 ( 0.000 0.000 0.000) 0.000 10.283 ( 0.000 0.000 0.000) 0.000 10.283 ( 0.000 0.000 0.000) 0.000 10.316 ( 0.000 0.000 0.000) 0.000 10.405 ( 0.000 0.000 0.000) 0.000 10.610 ( 0.000 0.000 0.000) 0.000 10.610 ( 0.000 -0.000 -0.000) 0.000 10.958 ( 0.000 0.000 0.000) 0.000 10.958 ( -0.000 0.000 0.000) 0.000 10.971 ( -0.000 0.000 0.000) 0.000 10.974 ( 0.000 0.000 0.000) 0.000 11.362 ( -0.000 0.000 0.000) 0.000 19.891 ( 0.000 0.000 -0.000) 0.000 19.891 ( 0.000 0.000 0.000) 0.000 19.993 ( 0.000 -0.000 -0.000) 0.000 19.993 ( -0.000 0.000 0.000) 0.000 20.340 ( -0.000 0.000 0.000) 0.000 20.340 ( -0.000 0.000 -0.000) 0.000 20.548 ( 0.000 0.000 0.000) 0.000 20.548 ( -0.000 0.000 0.000) 0.000 20.609 ( 0.000 0.000 0.000) 0.000 20.644 ( 0.000 -0.000 0.000) 0.000 20.754 ( -0.000 -0.000 0.000) 0.000 21.633 ( 0.000 0.000 0.000) 0.000 21.682 ( 0.000 0.000 0.000) 0.000 21.727 ( 0.000 0.000 0.000) 0.000 21.902 ( 0.000 0.000 0.000) 0.000 22.171 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 23.271 0.000 0.000) 23.271 0.553 ( 27.363 0.000 0.000) 27.363 0.748 ( 35.654 0.000 0.000) 35.654 1.526 ( 0.666 0.000 0.000) 0.666 1.558 ( -3.807 0.000 0.000) 3.807 1.564 ( 4.442 0.000 0.000) 4.442 1.696 ( 3.866 0.000 0.000) 3.866 1.818 ( 9.058 0.000 0.000) 9.058 1.907 ( -3.858 0.000 0.000) 3.858 1.969 ( -2.068 0.000 0.000) 2.068 1.987 ( 4.298 0.000 0.000) 4.298 1.988 ( -3.770 0.000 0.000) 3.770 2.121 ( 3.187 0.000 0.000) 3.187 2.130 ( 3.339 0.000 0.000) 3.339 2.134 ( 3.309 0.000 0.000) 3.309 2.147 ( 4.702 0.000 0.000) 4.702 2.420 ( 13.708 0.000 0.000) 13.708 2.438 ( 11.616 0.000 0.000) 11.616 2.571 ( 1.676 0.000 0.000) 1.676 2.635 ( 6.925 0.000 0.000) 6.925 2.714 ( 4.515 0.000 0.000) 4.515 2.808 ( -5.768 0.000 0.000) 5.768 2.847 ( -3.040 0.000 0.000) 3.040 2.887 ( -1.664 0.000 0.000) 1.664 3.116 ( 4.173 0.000 0.000) 4.173 3.222 ( -9.208 0.000 0.000) 9.208 3.272 ( -3.458 0.000 0.000) 3.458 3.318 ( -4.805 0.000 0.000) 4.805 3.358 ( -4.165 0.000 0.000) 4.165 3.366 ( -1.677 0.000 0.000) 1.677 3.403 ( -4.445 0.000 0.000) 4.445 3.416 ( 0.604 0.000 0.000) 0.604 3.425 ( 2.596 0.000 0.000) 2.596 3.499 ( -0.448 0.000 0.000) 0.448 3.710 ( -4.512 0.000 0.000) 4.512 3.725 ( 0.981 0.000 0.000) 0.981 3.881 ( -6.451 0.000 0.000) 6.451 3.911 ( -4.249 0.000 0.000) 4.249 3.971 ( 3.553 0.000 0.000) 3.553 4.003 ( 8.807 0.000 0.000) 8.807 4.004 ( -0.550 0.000 0.000) 0.550 4.067 ( 8.513 0.000 0.000) 8.513 4.156 ( -1.448 0.000 0.000) 1.448 4.167 ( 2.197 0.000 0.000) 2.197 4.189 ( 3.149 0.000 0.000) 3.149 4.190 ( -1.414 0.000 0.000) 1.414 4.269 ( -2.124 0.000 0.000) 2.124 4.272 ( 4.967 0.000 0.000) 4.967 4.282 ( 8.592 0.000 0.000) 8.592 4.629 ( -5.188 0.000 0.000) 5.188 4.775 ( -4.928 0.000 0.000) 4.928 4.963 ( -0.382 0.000 0.000) 0.382 4.968 ( -11.963 0.000 0.000) 11.963 5.148 ( -6.011 0.000 0.000) 6.011 5.159 ( -0.156 0.000 0.000) 0.156 5.253 ( -2.060 0.000 0.000) 2.060 5.282 ( 0.364 0.000 0.000) 0.364 5.283 ( -4.142 0.000 0.000) 4.142 5.485 ( -0.479 0.000 0.000) 0.479 5.498 ( 8.619 0.000 0.000) 8.619 5.872 ( 4.606 0.000 0.000) 4.606 6.791 ( -5.585 0.000 0.000) 5.585 6.861 ( -5.429 0.000 0.000) 5.429 7.169 ( 16.693 0.000 0.000) 16.693 7.232 ( 15.871 0.000 0.000) 15.871 7.468 ( 26.148 0.000 0.000) 26.148 7.607 ( -2.979 0.000 0.000) 2.979 7.618 ( -0.160 0.000 0.000) 0.160 8.238 ( 4.671 0.000 0.000) 4.671 8.239 ( -1.189 0.000 0.000) 1.189 8.313 ( 4.082 0.000 0.000) 4.082 8.639 ( -12.749 0.000 0.000) 12.749 8.826 ( -6.250 0.000 0.000) 6.250 8.886 ( -0.726 0.000 0.000) 0.726 9.312 ( -7.667 0.000 0.000) 7.667 9.415 ( -4.178 0.000 0.000) 4.178 9.446 ( -9.958 0.000 0.000) 9.958 9.553 ( 12.168 0.000 0.000) 12.168 9.841 ( -21.628 0.000 0.000) 21.628 9.994 ( -13.497 0.000 0.000) 13.497 10.139 ( -5.934 0.000 0.000) 5.934 10.323 ( 2.005 0.000 0.000) 2.005 10.388 ( 0.847 0.000 0.000) 0.847 10.407 ( 1.076 0.000 0.000) 1.076 10.522 ( -6.934 0.000 0.000) 6.934 10.564 ( 13.359 0.000 0.000) 13.359 10.854 ( -8.459 0.000 0.000) 8.459 11.015 ( 3.615 0.000 0.000) 3.615 11.040 ( 7.852 0.000 0.000) 7.852 11.076 ( 8.271 0.000 0.000) 8.271 11.411 ( 3.519 0.000 0.000) 3.519 11.775 ( -0.937 0.000 0.000) 0.937 19.915 ( 2.212 0.000 0.000) 2.212 19.925 ( 0.329 0.000 0.000) 0.329 19.989 ( -0.386 0.000 0.000) 0.386 19.998 ( 0.518 0.000 0.000) 0.518 20.352 ( 1.128 0.000 0.000) 1.128 20.537 ( -1.051 0.000 0.000) 1.051 20.570 ( 1.684 0.000 0.000) 1.684 20.630 ( 2.748 0.000 0.000) 2.748 20.641 ( -0.270 0.000 0.000) 0.270 20.800 ( 4.672 0.000 0.000) 4.672 21.442 ( -7.555 0.000 0.000) 7.555 21.682 ( -0.018 0.000 0.000) 0.018 21.697 ( 3.932 0.000 0.000) 3.932 21.723 ( -0.360 0.000 0.000) 0.360 21.895 ( -0.684 0.000 0.000) 0.684 22.065 ( -10.335 0.000 0.000) 10.335 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 21.278 0.000 0.000) 21.278 1.049 ( 22.897 0.000 0.000) 22.897 1.319 ( 20.938 0.000 0.000) 20.938 1.505 ( -1.544 0.000 0.000) 1.544 1.522 ( -1.225 0.000 0.000) 1.225 1.666 ( 5.594 0.000 0.000) 5.594 1.763 ( 2.346 0.000 0.000) 2.346 1.853 ( -6.775 0.000 0.000) 6.775 1.893 ( -0.326 0.000 0.000) 0.326 1.975 ( 5.929 0.000 0.000) 5.929 2.065 ( 3.014 0.000 0.000) 3.014 2.075 ( 12.118 0.000 0.000) 12.118 2.223 ( 5.556 0.000 0.000) 5.556 2.227 ( 5.795 0.000 0.000) 5.795 2.251 ( 4.562 0.000 0.000) 4.562 2.252 ( 8.482 0.000 0.000) 8.482 2.536 ( -0.600 0.000 0.000) 0.600 2.578 ( 3.411 0.000 0.000) 3.411 2.606 ( 1.577 0.000 0.000) 1.577 2.756 ( -1.221 0.000 0.000) 1.221 2.772 ( -4.115 0.000 0.000) 4.115 2.780 ( 8.729 0.000 0.000) 8.729 2.884 ( 7.430 0.000 0.000) 7.430 2.938 ( 9.159 0.000 0.000) 9.159 3.056 ( -4.417 0.000 0.000) 4.417 3.172 ( 1.811 0.000 0.000) 1.811 3.190 ( -10.034 0.000 0.000) 10.034 3.203 ( -2.509 0.000 0.000) 2.509 3.213 ( -6.661 0.000 0.000) 6.661 3.337 ( -1.873 0.000 0.000) 1.873 3.352 ( -0.976 0.000 0.000) 0.976 3.420 ( -0.028 0.000 0.000) 0.028 3.509 ( -2.684 0.000 0.000) 2.684 3.522 ( 7.355 0.000 0.000) 7.355 3.617 ( -1.012 0.000 0.000) 1.012 3.659 ( -16.358 0.000 0.000) 16.358 3.755 ( 2.232 0.000 0.000) 2.232 3.833 ( -2.670 0.000 0.000) 2.670 3.944 ( -4.476 0.000 0.000) 4.476 4.040 ( 3.739 0.000 0.000) 3.739 4.088 ( -7.303 0.000 0.000) 7.303 4.159 ( -0.496 0.000 0.000) 0.496 4.198 ( 0.093 0.000 0.000) 0.093 4.202 ( 10.217 0.000 0.000) 10.217 4.234 ( 6.104 0.000 0.000) 6.104 4.249 ( 0.779 0.000 0.000) 0.779 4.347 ( 13.852 0.000 0.000) 13.852 4.392 ( 7.229 0.000 0.000) 7.229 4.476 ( 9.693 0.000 0.000) 9.693 4.521 ( -5.516 0.000 0.000) 5.516 4.682 ( -3.932 0.000 0.000) 3.932 4.760 ( -9.465 0.000 0.000) 9.465 4.917 ( -4.794 0.000 0.000) 4.794 5.007 ( -7.746 0.000 0.000) 7.746 5.104 ( -5.510 0.000 0.000) 5.510 5.135 ( -10.473 0.000 0.000) 10.473 5.231 ( 0.579 0.000 0.000) 0.579 5.301 ( 1.159 0.000 0.000) 1.159 5.498 ( 1.570 0.000 0.000) 1.570 5.588 ( 1.153 0.000 0.000) 1.153 6.005 ( 9.054 0.000 0.000) 9.054 6.707 ( -10.212 0.000 0.000) 10.212 6.790 ( 4.824 0.000 0.000) 4.824 7.463 ( -10.825 0.000 0.000) 10.825 7.612 ( 26.265 0.000 0.000) 26.265 7.631 ( 2.057 0.000 0.000) 2.057 7.647 ( 25.328 0.000 0.000) 25.328 8.005 ( 27.438 0.000 0.000) 27.438 8.295 ( 7.986 0.000 0.000) 7.986 8.296 ( -18.830 0.000 0.000) 18.830 8.365 ( 7.923 0.000 0.000) 7.923 8.426 ( 7.322 0.000 0.000) 7.322 8.761 ( -2.911 0.000 0.000) 2.911 8.848 ( -3.515 0.000 0.000) 3.515 9.082 ( -15.869 0.000 0.000) 15.869 9.212 ( -17.822 0.000 0.000) 17.822 9.214 ( -13.079 0.000 0.000) 13.079 9.404 ( -22.664 0.000 0.000) 22.664 9.785 ( 10.987 0.000 0.000) 10.987 9.800 ( -4.507 0.000 0.000) 4.507 10.022 ( -5.467 0.000 0.000) 5.467 10.350 ( 0.983 0.000 0.000) 0.983 10.358 ( -3.791 0.000 0.000) 3.791 10.396 ( -5.075 0.000 0.000) 5.075 10.404 ( -1.235 0.000 0.000) 1.235 10.603 ( -9.381 0.000 0.000) 9.381 10.848 ( 8.811 0.000 0.000) 8.811 11.079 ( 2.180 0.000 0.000) 2.180 11.233 ( 11.088 0.000 0.000) 11.088 11.238 ( 7.722 0.000 0.000) 7.722 11.459 ( 1.026 0.000 0.000) 1.026 11.733 ( -3.686 0.000 0.000) 3.686 19.935 ( 0.602 0.000 0.000) 0.602 19.965 ( 2.552 0.000 0.000) 2.552 19.978 ( -0.666 0.000 0.000) 0.666 20.010 ( 0.623 0.000 0.000) 0.623 20.382 ( 1.883 0.000 0.000) 1.883 20.508 ( -1.854 0.000 0.000) 1.854 20.594 ( 0.866 0.000 0.000) 0.866 20.634 ( -0.496 0.000 0.000) 0.496 20.729 ( 7.102 0.000 0.000) 7.102 20.937 ( 9.413 0.000 0.000) 9.413 21.275 ( -9.341 0.000 0.000) 9.341 21.683 ( 0.107 0.000 0.000) 0.107 21.713 ( -0.635 0.000 0.000) 0.635 21.764 ( 2.904 0.000 0.000) 2.904 21.797 ( -16.173 0.000 0.000) 16.173 21.876 ( -1.222 0.000 0.000) 1.222 ======================= Grid point 3 (4/30) ======================= q-point: ( 0.43 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 17.069 0.000 0.000) 17.069 1.418 ( 13.888 0.000 0.000) 13.888 1.480 ( -3.476 0.000 0.000) 3.476 1.504 ( 1.823 0.000 0.000) 1.823 1.543 ( 2.138 0.000 0.000) 2.138 1.647 ( -12.183 0.000 0.000) 12.183 1.765 ( 3.797 0.000 0.000) 3.797 1.790 ( 0.646 0.000 0.000) 0.646 1.957 ( 4.443 0.000 0.000) 4.443 2.021 ( -1.157 0.000 0.000) 1.157 2.109 ( 2.338 0.000 0.000) 2.338 2.194 ( -4.990 0.000 0.000) 4.990 2.298 ( 3.521 0.000 0.000) 3.521 2.312 ( 2.157 0.000 0.000) 2.157 2.334 ( 5.114 0.000 0.000) 5.114 2.376 ( 2.254 0.000 0.000) 2.254 2.638 ( 2.067 0.000 0.000) 2.067 2.639 ( 3.452 0.000 0.000) 3.452 2.674 ( 2.883 0.000 0.000) 2.883 2.702 ( -3.101 0.000 0.000) 3.101 2.768 ( 15.852 0.000 0.000) 15.852 2.885 ( 0.226 0.000 0.000) 0.226 2.950 ( 8.023 0.000 0.000) 8.023 2.990 ( -9.229 0.000 0.000) 9.229 3.089 ( -6.451 0.000 0.000) 6.451 3.129 ( 6.829 0.000 0.000) 6.829 3.152 ( 8.526 0.000 0.000) 8.526 3.174 ( -3.889 0.000 0.000) 3.889 3.210 ( -15.632 0.000 0.000) 15.632 3.215 ( 3.857 0.000 0.000) 3.857 3.312 ( -6.177 0.000 0.000) 6.177 3.333 ( -9.249 0.000 0.000) 9.249 3.402 ( -2.284 0.000 0.000) 2.284 3.410 ( -1.084 0.000 0.000) 1.084 3.686 ( 8.608 0.000 0.000) 8.608 3.701 ( 6.131 0.000 0.000) 6.131 3.793 ( -2.749 0.000 0.000) 2.749 3.819 ( 4.545 0.000 0.000) 4.545 3.838 ( -6.604 0.000 0.000) 6.604 3.933 ( -7.239 0.000 0.000) 7.239 4.125 ( 5.080 0.000 0.000) 5.080 4.168 ( 1.128 0.000 0.000) 1.128 4.186 ( -0.744 0.000 0.000) 0.744 4.225 ( -4.057 0.000 0.000) 4.057 4.345 ( 5.308 0.000 0.000) 5.308 4.392 ( 9.111 0.000 0.000) 9.111 4.431 ( -3.711 0.000 0.000) 3.711 4.525 ( 2.712 0.000 0.000) 2.712 4.597 ( -4.378 0.000 0.000) 4.378 4.605 ( 8.896 0.000 0.000) 8.896 4.615 ( 3.184 0.000 0.000) 3.184 4.639 ( -0.081 0.000 0.000) 0.081 4.823 ( -1.082 0.000 0.000) 1.082 4.884 ( -3.802 0.000 0.000) 3.802 4.924 ( -8.835 0.000 0.000) 8.835 4.954 ( -9.469 0.000 0.000) 9.469 5.269 ( 2.529 0.000 0.000) 2.529 5.306 ( -0.893 0.000 0.000) 0.893 5.535 ( 2.081 0.000 0.000) 2.081 5.575 ( -1.806 0.000 0.000) 1.806 6.219 ( 12.571 0.000 0.000) 12.571 6.475 ( -13.052 0.000 0.000) 13.052 6.950 ( 11.056 0.000 0.000) 11.056 7.202 ( -14.148 0.000 0.000) 14.148 7.721 ( 7.633 0.000 0.000) 7.633 7.932 ( -12.595 0.000 0.000) 12.595 8.164 ( 28.492 0.000 0.000) 28.492 8.211 ( 26.400 0.000 0.000) 26.400 8.482 ( 19.363 0.000 0.000) 19.363 8.525 ( 7.478 0.000 0.000) 7.478 8.533 ( 14.560 0.000 0.000) 14.560 8.580 ( 5.152 0.000 0.000) 5.152 8.678 ( -5.727 0.000 0.000) 5.727 8.706 ( -19.355 0.000 0.000) 19.355 8.740 ( -7.434 0.000 0.000) 7.434 8.763 ( -25.926 0.000 0.000) 25.926 8.947 ( -13.617 0.000 0.000) 13.617 8.981 ( -19.214 0.000 0.000) 19.214 9.796 ( 2.698 0.000 0.000) 2.698 9.870 ( -3.735 0.000 0.000) 3.735 10.045 ( 9.374 0.000 0.000) 9.374 10.232 ( -8.670 0.000 0.000) 8.670 10.349 ( 0.668 0.000 0.000) 0.668 10.367 ( 0.783 0.000 0.000) 0.783 10.383 ( -0.925 0.000 0.000) 0.925 10.427 ( -7.156 0.000 0.000) 7.156 11.002 ( 6.215 0.000 0.000) 6.215 11.083 ( -1.953 0.000 0.000) 1.953 11.367 ( 5.417 0.000 0.000) 5.417 11.445 ( -2.450 0.000 0.000) 2.450 11.448 ( 10.417 0.000 0.000) 10.417 11.625 ( -7.451 0.000 0.000) 7.451 19.948 ( 0.767 0.000 0.000) 0.767 19.964 ( -0.794 0.000 0.000) 0.794 20.004 ( 1.376 0.000 0.000) 1.376 20.017 ( -0.026 0.000 0.000) 0.026 20.423 ( 2.252 0.000 0.000) 2.252 20.467 ( -2.265 0.000 0.000) 2.265 20.609 ( 0.724 0.000 0.000) 0.724 20.623 ( -0.645 0.000 0.000) 0.645 20.893 ( 9.353 0.000 0.000) 9.353 21.084 ( -10.006 0.000 0.000) 10.006 21.165 ( 13.833 0.000 0.000) 13.833 21.468 ( -16.762 0.000 0.000) 16.762 21.689 ( 0.435 0.000 0.000) 0.435 21.700 ( -0.672 0.000 0.000) 0.672 21.812 ( 2.125 0.000 0.000) 2.125 21.848 ( -1.637 0.000 0.000) 1.637 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.14 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 16.926 16.926 0.000) 23.937 0.782 ( 19.364 19.364 0.000) 27.385 0.985 ( 21.823 21.823 0.000) 30.862 1.506 ( -3.246 -3.246 0.000) 4.591 1.547 ( 0.821 0.821 0.000) 1.161 1.585 ( 2.652 2.652 0.000) 3.751 1.778 ( 5.640 5.640 0.000) 7.976 1.859 ( 4.144 4.144 0.000) 5.861 1.898 ( -2.279 -2.279 0.000) 3.223 1.906 ( -3.773 -3.773 0.000) 5.336 2.020 ( 4.082 4.082 0.000) 5.773 2.033 ( 1.036 1.036 0.000) 1.465 2.037 ( 4.427 4.427 0.000) 6.261 2.099 ( 4.061 4.061 0.000) 5.743 2.275 ( 5.145 5.145 0.000) 7.277 2.339 ( 7.763 7.763 0.000) 10.979 2.455 ( 1.454 1.454 0.000) 2.057 2.457 ( 5.057 5.057 0.000) 7.151 2.637 ( 6.520 6.520 0.000) 9.220 2.711 ( 1.152 1.152 0.000) 1.629 2.734 ( 8.239 8.239 0.000) 11.652 2.760 ( -4.163 -4.163 0.000) 5.887 2.811 ( -5.746 -5.746 0.000) 8.126 2.843 ( -0.399 -0.399 0.000) 0.565 3.139 ( -7.273 -7.273 0.000) 10.285 3.160 ( 3.035 3.035 0.000) 4.293 3.243 ( -3.208 -3.208 0.000) 4.537 3.287 ( -2.653 -2.653 0.000) 3.751 3.295 ( -4.983 -4.983 0.000) 7.047 3.358 ( -2.495 -2.495 0.000) 3.529 3.369 ( -2.668 -2.668 0.000) 3.773 3.373 ( -0.376 -0.376 0.000) 0.532 3.491 ( 4.045 4.045 0.000) 5.721 3.529 ( 1.918 1.918 0.000) 2.713 3.723 ( 0.734 0.734 0.000) 1.039 3.723 ( -0.320 -0.320 0.000) 0.452 3.858 ( -4.221 -4.221 0.000) 5.970 3.923 ( -0.320 -0.320 0.000) 0.453 3.935 ( 1.171 1.171 0.000) 1.656 3.993 ( 0.838 0.838 0.000) 1.185 4.030 ( 0.990 0.990 0.000) 1.400 4.097 ( -1.201 -1.201 0.000) 1.699 4.147 ( 4.260 4.260 0.000) 6.025 4.200 ( 0.058 0.058 0.000) 0.082 4.225 ( 0.281 0.281 0.000) 0.398 4.228 ( 0.751 0.751 0.000) 1.062 4.280 ( -1.185 -1.185 0.000) 1.676 4.281 ( 9.711 9.711 0.000) 13.733 4.349 ( 6.667 6.667 0.000) 9.428 4.572 ( -4.773 -4.773 0.000) 6.749 4.690 ( -6.698 -6.698 0.000) 9.473 4.848 ( -7.899 -7.899 0.000) 11.172 5.028 ( 2.970 2.970 0.000) 4.200 5.125 ( -1.734 -1.734 0.000) 2.452 5.251 ( 1.979 1.979 0.000) 2.798 5.275 ( -1.958 -1.958 0.000) 2.768 5.289 ( 1.515 1.515 0.000) 2.142 5.313 ( 0.306 0.306 0.000) 0.432 5.482 ( -0.471 -0.471 0.000) 0.665 5.523 ( 2.097 2.097 0.000) 2.966 5.906 ( 3.650 3.650 0.000) 5.162 6.796 ( 0.003 0.003 0.000) 0.004 6.811 ( -5.110 -5.110 0.000) 7.226 6.857 ( -6.113 -6.113 0.000) 8.645 7.192 ( 5.318 5.318 0.000) 7.521 7.603 ( -1.160 -1.160 0.000) 1.641 7.765 ( 5.659 5.659 0.000) 8.003 7.774 ( 21.966 21.966 0.000) 31.064 8.193 ( -3.282 -3.282 0.000) 4.642 8.339 ( 2.166 2.166 0.000) 3.063 8.378 ( 8.631 8.631 0.000) 12.205 8.569 ( -15.879 -15.879 0.000) 22.457 8.696 ( 0.672 0.672 0.000) 0.950 8.775 ( -6.128 -6.128 0.000) 8.666 9.351 ( -8.875 -8.875 0.000) 12.551 9.353 ( -6.285 -6.285 0.000) 8.888 9.427 ( -1.439 -1.439 0.000) 2.035 9.571 ( 7.794 7.794 0.000) 11.022 9.671 ( -15.491 -15.491 0.000) 21.907 9.926 ( -9.039 -9.039 0.000) 12.784 10.061 ( -6.295 -6.295 0.000) 8.902 10.312 ( -0.209 -0.209 0.000) 0.296 10.375 ( -4.746 -4.746 0.000) 6.712 10.408 ( -5.557 -5.557 0.000) 7.859 10.505 ( 5.725 5.725 0.000) 8.096 10.673 ( 6.492 6.492 0.000) 9.181 10.899 ( -0.030 -0.030 0.000) 0.042 10.993 ( 1.669 1.669 0.000) 2.360 11.011 ( 3.666 3.666 0.000) 5.185 11.108 ( 5.307 5.307 0.000) 7.505 11.479 ( 5.171 5.171 0.000) 7.313 11.890 ( 4.114 4.114 0.000) 5.819 19.912 ( -0.452 -0.452 0.000) 0.640 19.946 ( 2.398 2.398 0.000) 3.391 19.970 ( -1.050 -1.050 0.000) 1.485 20.019 ( 1.285 1.285 0.000) 1.818 20.357 ( 0.824 0.824 0.000) 1.166 20.535 ( -0.640 -0.640 0.000) 0.905 20.578 ( 0.882 0.882 0.000) 1.247 20.639 ( -0.245 -0.245 0.000) 0.347 20.653 ( 2.733 2.733 0.000) 3.865 20.766 ( 0.709 0.709 0.000) 1.003 21.422 ( -3.896 -3.896 0.000) 5.509 21.682 ( -0.024 -0.024 0.000) 0.034 21.720 ( -0.346 -0.346 0.000) 0.489 21.746 ( 3.428 3.428 0.000) 4.847 21.857 ( -4.928 -4.928 0.000) 6.969 21.999 ( -5.303 -5.303 0.000) 7.499 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.29 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 17.253 12.006 0.000) 21.020 1.186 ( 20.219 12.743 0.000) 23.900 1.406 ( 17.658 8.678 0.000) 19.675 1.460 ( -1.224 -3.417 0.000) 3.630 1.529 ( -2.269 -0.425 0.000) 2.308 1.656 ( 3.699 -1.107 0.000) 3.861 1.831 ( -5.567 -0.771 0.000) 5.620 1.836 ( 0.209 5.842 0.000) 5.846 1.893 ( 3.231 0.753 0.000) 3.318 1.971 ( 5.975 -0.448 0.000) 5.992 2.092 ( 5.538 0.461 0.000) 5.557 2.117 ( 2.622 4.795 0.000) 5.465 2.221 ( 12.272 6.731 0.000) 13.997 2.226 ( 7.899 2.141 0.000) 8.184 2.356 ( 3.407 5.443 0.000) 6.422 2.410 ( 1.218 9.398 0.000) 9.477 2.472 ( 0.654 -6.555 0.000) 6.588 2.538 ( 2.168 0.369 0.000) 2.199 2.654 ( -1.904 3.763 0.000) 4.217 2.672 ( -6.517 -7.870 0.000) 10.218 2.701 ( -1.277 -5.959 0.000) 6.094 2.844 ( 4.390 -3.951 0.000) 5.906 2.903 ( 8.124 8.404 0.000) 11.689 2.919 ( 7.423 0.301 0.000) 7.429 3.034 ( 0.837 0.044 0.000) 0.838 3.140 ( -6.107 -2.465 0.000) 6.586 3.181 ( -1.719 -2.471 0.000) 3.010 3.220 ( -2.535 0.360 0.000) 2.561 3.244 ( -0.993 1.809 0.000) 2.064 3.317 ( -2.075 -2.849 0.000) 3.525 3.320 ( -1.085 -1.162 0.000) 1.590 3.381 ( 0.831 0.017 0.000) 0.831 3.538 ( -1.759 3.900 0.000) 4.278 3.576 ( 3.371 2.112 0.000) 3.978 3.704 ( 1.915 5.910 0.000) 6.213 3.758 ( 2.639 1.118 0.000) 2.866 3.779 ( -3.484 -3.926 0.000) 5.249 3.780 ( -14.021 8.215 0.000) 16.250 3.961 ( -4.072 0.884 0.000) 4.167 3.968 ( 0.502 -2.798 0.000) 2.843 4.088 ( 7.976 -5.773 0.000) 9.846 4.123 ( -4.452 3.123 0.000) 5.438 4.153 ( -4.391 -5.539 0.000) 7.068 4.225 ( 3.638 0.558 0.000) 3.681 4.241 ( 5.477 1.692 0.000) 5.732 4.258 ( 2.875 1.587 0.000) 3.284 4.325 ( 4.752 -7.432 0.000) 8.821 4.488 ( 10.714 9.833 0.000) 14.542 4.491 ( -2.304 -0.831 0.000) 2.450 4.534 ( 10.744 7.208 0.000) 12.938 4.588 ( -2.832 -6.443 0.000) 7.038 4.711 ( -6.162 -4.621 0.000) 7.702 5.026 ( -5.141 8.571 0.000) 9.994 5.047 ( -5.946 2.435 0.000) 6.425 5.163 ( -8.810 2.202 0.000) 9.081 5.213 ( -5.417 8.121 0.000) 9.762 5.261 ( -2.365 2.197 0.000) 3.228 5.317 ( 1.017 1.818 0.000) 2.083 5.473 ( 0.796 -1.432 0.000) 1.638 5.550 ( 0.233 -4.173 0.000) 4.180 6.018 ( 7.885 1.496 0.000) 8.026 6.666 ( -9.615 -4.172 0.000) 10.481 6.837 ( 5.287 4.637 0.000) 7.033 7.009 ( 16.375 -31.628 0.000) 35.616 7.459 ( 19.634 -10.241 0.000) 22.144 7.502 ( -9.915 3.325 0.000) 10.458 7.893 ( 9.319 5.302 0.000) 10.722 8.137 ( -16.707 -12.475 0.000) 20.851 8.195 ( 4.552 -9.351 0.000) 10.400 8.208 ( 16.054 8.548 0.000) 18.188 8.452 ( 5.135 1.902 0.000) 5.476 8.500 ( 3.121 9.391 0.000) 9.896 8.688 ( -2.752 -10.095 0.000) 10.463 8.761 ( 4.242 4.128 0.000) 5.919 9.077 ( -19.055 -5.309 0.000) 19.781 9.134 ( -12.749 -6.457 0.000) 14.291 9.304 ( -11.725 3.209 0.000) 12.156 9.306 ( -20.351 -9.746 0.000) 22.565 9.756 ( -5.119 -4.901 0.000) 7.087 9.787 ( 11.381 1.937 0.000) 11.544 9.933 ( -6.445 -6.757 0.000) 9.338 10.208 ( -7.731 -9.155 0.000) 11.983 10.317 ( 0.545 -2.207 0.000) 2.274 10.372 ( -1.213 -1.619 0.000) 2.023 10.573 ( 0.649 9.119 0.000) 9.142 10.657 ( -6.265 2.564 0.000) 6.769 10.955 ( 6.666 9.517 0.000) 11.620 11.071 ( 4.330 0.157 0.000) 4.333 11.177 ( 9.546 -1.626 0.000) 9.683 11.222 ( 5.491 2.380 0.000) 5.985 11.571 ( 4.194 7.754 0.000) 8.816 11.893 ( -3.031 9.821 0.000) 10.278 19.910 ( 0.255 -1.316 0.000) 1.340 19.951 ( -0.919 -1.688 0.000) 1.922 19.998 ( 2.613 2.206 0.000) 3.419 20.042 ( 0.983 2.125 0.000) 2.341 20.384 ( 1.768 0.289 0.000) 1.792 20.510 ( -1.848 -0.100 0.000) 1.851 20.596 ( 0.781 0.201 0.000) 0.807 20.632 ( -0.452 -0.173 0.000) 0.484 20.744 ( 6.331 1.671 0.000) 6.548 20.846 ( 6.674 -4.997 0.000) 8.337 21.307 ( -6.977 0.457 0.000) 6.992 21.667 ( -13.142 -9.602 0.000) 16.276 21.683 ( -0.228 -0.384 0.000) 0.446 21.710 ( -0.603 -0.297 0.000) 0.672 21.803 ( 2.492 3.218 0.000) 4.070 21.924 ( -2.485 1.898 0.000) 3.127 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.43 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 14.953 7.355 0.000) 16.664 1.458 ( 1.446 -4.052 0.000) 4.302 1.480 ( -2.220 -1.792 0.000) 2.853 1.520 ( 12.420 9.539 0.000) 15.661 1.623 ( 3.421 7.951 0.000) 8.655 1.634 ( -9.511 0.318 0.000) 9.516 1.766 ( 2.265 0.228 0.000) 2.276 1.812 ( -1.992 1.085 0.000) 2.269 1.994 ( 5.902 3.284 0.000) 6.754 2.045 ( 1.217 2.551 0.000) 2.827 2.131 ( -0.227 2.537 0.000) 2.547 2.176 ( -1.268 -1.860 0.000) 2.251 2.259 ( 0.329 0.511 0.000) 0.607 2.331 ( -1.822 0.223 0.000) 1.835 2.391 ( 4.071 -0.053 0.000) 4.071 2.461 ( -0.995 5.904 0.000) 5.987 2.514 ( 2.586 -4.796 0.000) 5.449 2.544 ( -1.819 -7.105 0.000) 7.335 2.630 ( 0.811 -3.223 0.000) 3.324 2.670 ( -1.620 -5.041 0.000) 5.295 2.792 ( 14.948 3.199 0.000) 15.287 2.847 ( 0.455 -1.745 0.000) 1.804 2.988 ( 1.191 0.119 0.000) 1.196 3.033 ( 4.359 3.300 0.000) 5.467 3.082 ( -0.012 0.623 0.000) 0.623 3.134 ( 3.891 -1.081 0.000) 4.039 3.195 ( 2.708 2.668 0.000) 3.801 3.198 ( 2.498 0.703 0.000) 2.595 3.213 ( -1.952 1.679 0.000) 2.574 3.241 ( -6.893 1.407 0.000) 7.035 3.323 ( -0.458 1.618 0.000) 1.682 3.391 ( -1.982 4.082 0.000) 4.538 3.440 ( -4.734 5.323 0.000) 7.124 3.442 ( -14.045 6.848 0.000) 15.625 3.667 ( 5.232 -0.783 0.000) 5.290 3.739 ( -1.960 -3.837 0.000) 4.308 3.798 ( 5.315 4.148 0.000) 6.742 3.826 ( 4.727 0.154 0.000) 4.730 3.885 ( -3.943 1.435 0.000) 4.196 3.961 ( -8.726 -1.389 0.000) 8.836 3.988 ( 2.478 -3.350 0.000) 4.167 4.070 ( -5.122 -2.199 0.000) 5.574 4.223 ( 5.536 -2.609 0.000) 6.120 4.290 ( -0.684 2.269 0.000) 2.369 4.310 ( 3.916 -3.379 0.000) 5.172 4.361 ( -1.198 -7.277 0.000) 7.375 4.389 ( 9.121 0.279 0.000) 9.126 4.543 ( -3.315 -1.129 0.000) 3.502 4.561 ( 5.817 0.841 0.000) 5.877 4.641 ( 2.959 -0.290 0.000) 2.973 4.652 ( 2.297 3.679 0.000) 4.338 4.711 ( 6.561 11.150 0.000) 12.937 4.843 ( -9.389 2.971 0.000) 9.848 4.909 ( -7.837 4.396 0.000) 8.986 5.008 ( -3.539 6.252 0.000) 7.184 5.074 ( -7.466 8.407 0.000) 11.244 5.278 ( 2.550 0.883 0.000) 2.698 5.319 ( -1.105 1.326 0.000) 1.726 5.505 ( 1.910 -2.531 0.000) 3.170 5.537 ( -1.280 -3.613 0.000) 3.833 6.210 ( 11.510 -0.781 0.000) 11.537 6.448 ( -12.228 -2.704 0.000) 12.523 7.002 ( 11.219 5.223 0.000) 12.375 7.253 ( -13.530 4.518 0.000) 14.265 7.363 ( 18.060 -28.983 0.000) 34.150 7.723 ( -17.290 -19.627 0.000) 26.156 7.900 ( 19.502 -21.068 0.000) 28.709 8.148 ( 11.805 -5.607 0.000) 13.069 8.260 ( -0.914 -18.175 0.000) 18.198 8.492 ( 1.509 -2.734 0.000) 3.123 8.541 ( 6.580 -4.043 0.000) 7.723 8.563 ( 5.092 -1.209 0.000) 5.233 8.672 ( -0.089 4.359 0.000) 4.360 8.703 ( -10.737 -1.163 0.000) 10.799 8.857 ( 4.182 9.022 0.000) 9.944 8.882 ( -11.340 -1.561 0.000) 11.447 8.926 ( -15.254 -2.645 0.000) 15.482 9.046 ( -12.339 8.693 0.000) 15.094 9.738 ( 2.188 -5.466 0.000) 5.888 9.814 ( -5.255 -5.966 0.000) 7.950 9.980 ( 7.676 -2.645 0.000) 8.118 10.093 ( -4.725 -7.582 0.000) 8.934 10.330 ( 0.751 -2.419 0.000) 2.533 10.348 ( -1.149 -1.975 0.000) 2.285 10.552 ( -1.697 11.559 0.000) 11.683 10.555 ( -2.835 8.220 0.000) 8.695 11.073 ( 4.586 6.875 0.000) 8.265 11.119 ( 0.104 3.705 0.000) 3.707 11.308 ( 3.005 -0.718 0.000) 3.089 11.313 ( 3.339 -2.225 0.000) 4.013 11.663 ( 5.896 10.189 0.000) 11.772 11.793 ( -6.614 10.746 0.000) 12.618 19.920 ( 0.643 -1.806 0.000) 1.917 19.934 ( -0.811 -1.922 0.000) 2.086 20.039 ( 1.470 2.331 0.000) 2.756 20.053 ( 0.013 2.449 0.000) 2.449 20.423 ( 2.209 0.018 0.000) 2.209 20.468 ( -2.306 -0.066 0.000) 2.306 20.610 ( 0.665 0.051 0.000) 0.667 20.622 ( -0.588 -0.070 0.000) 0.592 20.884 ( 7.448 -0.550 0.000) 7.468 20.969 ( 2.238 -6.710 0.000) 7.073 21.211 ( 0.857 0.890 0.000) 1.236 21.389 ( -13.737 -6.819 0.000) 15.336 21.687 ( 0.404 -0.125 0.000) 0.423 21.698 ( -0.628 -0.213 0.000) 0.663 21.846 ( 1.980 2.778 0.000) 3.412 21.883 ( -1.908 2.540 0.000) 3.177 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.29 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( 11.766 11.766 0.000) 16.639 1.401 ( -2.145 -2.145 0.000) 3.033 1.476 ( -4.327 -4.327 0.000) 6.120 1.479 ( 15.524 15.524 0.000) 21.954 1.629 ( -1.156 -1.156 0.000) 1.635 1.631 ( 12.824 12.824 0.000) 18.136 1.856 ( 1.309 1.309 0.000) 1.852 1.880 ( -2.825 -2.825 0.000) 3.995 1.935 ( 4.708 4.708 0.000) 6.658 2.016 ( 5.957 5.957 0.000) 8.425 2.113 ( 1.192 1.192 0.000) 1.685 2.224 ( 4.232 4.232 0.000) 5.985 2.287 ( 4.383 4.383 0.000) 6.199 2.333 ( -6.564 -6.564 0.000) 9.283 2.362 ( 1.650 1.650 0.000) 2.333 2.424 ( 1.166 1.166 0.000) 1.648 2.479 ( -6.109 -6.109 0.000) 8.640 2.578 ( -4.144 -4.144 0.000) 5.860 2.603 ( 12.069 12.069 0.000) 17.068 2.631 ( 4.035 4.035 0.000) 5.706 2.702 ( -4.345 -4.345 0.000) 6.145 2.778 ( 2.686 2.686 0.000) 3.798 2.946 ( 0.922 0.922 0.000) 1.304 2.988 ( -0.882 -0.882 0.000) 1.247 3.096 ( 0.121 0.121 0.000) 0.171 3.107 ( 6.317 6.317 0.000) 8.933 3.184 ( 4.726 4.726 0.000) 6.684 3.189 ( -2.726 -2.726 0.000) 3.855 3.268 ( -1.995 -1.995 0.000) 2.822 3.290 ( -1.318 -1.318 0.000) 1.863 3.292 ( 2.397 2.397 0.000) 3.390 3.423 ( 3.518 3.518 0.000) 4.975 3.591 ( -0.714 -0.714 0.000) 1.010 3.600 ( 0.387 0.387 0.000) 0.547 3.683 ( -4.025 -4.025 0.000) 5.692 3.768 ( 3.233 3.233 0.000) 4.572 3.810 ( 2.895 2.895 0.000) 4.095 3.879 ( -1.981 -1.981 0.000) 2.802 3.989 ( -2.908 -2.908 0.000) 4.112 3.991 ( 1.715 1.715 0.000) 2.425 4.001 ( -8.763 -8.763 0.000) 12.392 4.024 ( 1.885 1.885 0.000) 2.666 4.075 ( -4.407 -4.407 0.000) 6.232 4.220 ( -0.680 -0.680 0.000) 0.962 4.245 ( 1.446 1.446 0.000) 2.044 4.279 ( 3.256 3.256 0.000) 4.605 4.315 ( 3.463 3.463 0.000) 4.897 4.516 ( 2.899 2.899 0.000) 4.100 4.521 ( 1.003 1.003 0.000) 1.419 4.602 ( -5.721 -5.721 0.000) 8.091 4.637 ( 7.621 7.621 0.000) 10.777 4.747 ( 10.192 10.192 0.000) 14.414 5.060 ( -1.220 -1.220 0.000) 1.725 5.154 ( 0.431 0.431 0.000) 0.610 5.179 ( 0.076 0.076 0.000) 0.107 5.233 ( -4.236 -4.236 0.000) 5.991 5.319 ( 0.970 0.970 0.000) 1.372 5.382 ( 3.184 3.184 0.000) 4.502 5.431 ( -5.525 -5.525 0.000) 7.814 5.501 ( 2.718 2.718 0.000) 3.844 6.074 ( 4.511 4.511 0.000) 6.379 6.549 ( -7.673 -7.673 0.000) 10.851 6.593 ( -6.810 -6.810 0.000) 9.631 6.961 ( 7.912 7.912 0.000) 11.189 7.392 ( 3.963 3.963 0.000) 5.605 7.539 ( -2.089 -2.089 0.000) 2.954 7.733 ( -24.647 -24.647 0.000) 34.856 7.957 ( 3.380 3.380 0.000) 4.779 8.005 ( -7.848 -7.848 0.000) 11.099 8.393 ( 8.410 8.410 0.000) 11.893 8.436 ( -8.963 -8.963 0.000) 12.676 8.481 ( 0.290 0.290 0.000) 0.409 8.728 ( 6.981 6.981 0.000) 9.872 8.844 ( -15.037 -15.037 0.000) 21.265 8.905 ( 6.843 6.843 0.000) 9.678 8.981 ( -8.512 -8.512 0.000) 12.038 9.056 ( -13.493 -13.493 0.000) 19.082 9.277 ( -5.718 -5.718 0.000) 8.087 9.654 ( -3.710 -3.710 0.000) 5.246 9.804 ( -6.276 -6.276 0.000) 8.876 9.873 ( 5.082 5.082 0.000) 7.187 10.035 ( -7.178 -7.178 0.000) 10.151 10.290 ( -0.530 -0.530 0.000) 0.749 10.339 ( -1.613 -1.613 0.000) 2.282 10.668 ( -0.098 -0.098 0.000) 0.139 10.711 ( 4.386 4.386 0.000) 6.203 11.137 ( 5.664 5.664 0.000) 8.010 11.144 ( 7.867 7.867 0.000) 11.126 11.227 ( 6.251 6.251 0.000) 8.840 11.295 ( 3.794 3.794 0.000) 5.365 11.702 ( 5.560 5.560 0.000) 7.863 11.996 ( 0.488 0.488 0.000) 0.691 19.893 ( -0.439 -0.439 0.000) 0.621 19.922 ( -1.242 -1.242 0.000) 1.756 20.039 ( 2.033 2.033 0.000) 2.875 20.078 ( 1.426 1.426 0.000) 2.017 20.397 ( 1.046 1.046 0.000) 1.480 20.495 ( -1.437 -1.437 0.000) 2.033 20.602 ( 0.452 0.452 0.000) 0.639 20.627 ( -0.311 -0.311 0.000) 0.440 20.801 ( 4.152 4.152 0.000) 5.872 20.818 ( 1.997 1.997 0.000) 2.825 21.266 ( -4.058 -4.058 0.000) 5.738 21.450 ( -11.653 -11.653 0.000) 16.479 21.682 ( 0.042 0.042 0.000) 0.059 21.702 ( -0.492 -0.492 0.000) 0.695 21.859 ( 2.255 2.255 0.000) 3.189 21.937 ( -0.367 -0.367 0.000) 0.520 ======================= Grid point 17 (9/30) ======================= q-point: ( 0.43 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.082 -4.452 0.000) 4.452 1.399 ( -2.937 -5.300 0.000) 6.059 1.500 ( 8.681 4.756 0.000) 9.899 1.596 ( -1.589 -3.902 0.000) 4.213 1.744 ( 7.812 9.899 0.000) 12.610 1.807 ( -3.144 -0.441 0.000) 3.174 1.838 ( 6.253 12.873 0.000) 14.311 1.855 ( 0.129 10.076 0.000) 10.077 2.052 ( 5.603 1.750 0.000) 5.870 2.115 ( -0.472 -2.566 0.000) 2.609 2.124 ( 3.985 3.099 0.000) 5.048 2.208 ( -3.542 1.688 0.000) 3.924 2.239 ( -2.753 -2.635 0.000) 3.811 2.282 ( -6.208 1.040 0.000) 6.294 2.387 ( 3.139 -0.287 0.000) 3.152 2.411 ( -0.797 -2.951 0.000) 3.057 2.485 ( 6.735 -3.045 0.000) 7.391 2.540 ( -0.118 -3.008 0.000) 3.010 2.586 ( -5.066 0.416 0.000) 5.083 2.625 ( -4.891 2.627 0.000) 5.552 2.793 ( 2.174 -4.950 0.000) 5.406 2.821 ( -0.540 -2.389 0.000) 2.449 3.003 ( 3.797 -2.663 0.000) 4.637 3.035 ( 6.732 5.405 0.000) 8.633 3.126 ( -0.034 2.903 0.000) 2.903 3.178 ( -0.889 5.330 0.000) 5.404 3.220 ( 11.282 5.298 0.000) 12.464 3.239 ( 0.081 0.620 0.000) 0.626 3.259 ( -1.306 1.626 0.000) 2.086 3.292 ( 4.155 3.877 0.000) 5.683 3.347 ( 2.889 0.994 0.000) 3.056 3.486 ( 2.192 4.144 0.000) 4.688 3.537 ( -2.755 1.575 0.000) 3.174 3.622 ( 2.126 -3.396 0.000) 4.007 3.622 ( -19.760 8.031 0.000) 21.330 3.654 ( 0.100 -3.636 0.000) 3.637 3.808 ( -1.309 1.307 0.000) 1.850 3.827 ( -5.845 -6.260 0.000) 8.564 3.850 ( 2.733 2.026 0.000) 3.403 3.901 ( -2.714 0.614 0.000) 2.782 4.029 ( 3.999 2.929 0.000) 4.957 4.104 ( -1.597 -1.832 0.000) 2.430 4.138 ( 6.643 -3.916 0.000) 7.711 4.201 ( -0.213 -6.622 0.000) 6.626 4.263 ( 0.572 -1.132 0.000) 1.268 4.312 ( -3.852 -0.041 0.000) 3.852 4.377 ( 5.830 -1.248 0.000) 5.962 4.483 ( -5.020 -4.387 0.000) 6.666 4.639 ( 8.049 5.648 0.000) 9.833 4.665 ( 12.588 5.324 0.000) 13.667 4.752 ( 0.791 6.404 0.000) 6.453 4.861 ( -0.262 4.122 0.000) 4.130 5.006 ( -3.913 3.497 0.000) 5.248 5.016 ( -10.930 9.479 0.000) 14.467 5.095 ( 0.696 1.234 0.000) 1.417 5.211 ( -8.791 3.449 0.000) 9.444 5.285 ( 4.117 -0.326 0.000) 4.130 5.345 ( -1.899 0.458 0.000) 1.953 5.480 ( 3.115 0.875 0.000) 3.236 5.516 ( -0.697 7.193 0.000) 7.227 6.199 ( 8.180 -0.013 0.000) 8.180 6.377 ( -9.478 -4.320 0.000) 10.416 6.757 ( 19.718 -29.042 0.000) 35.103 7.144 ( 9.560 7.925 0.000) 12.418 7.229 ( -24.590 -27.723 0.000) 37.058 7.382 ( -11.912 6.834 0.000) 13.733 7.578 ( 13.311 -10.840 0.000) 17.166 7.842 ( -11.595 -17.399 0.000) 20.908 8.090 ( 10.464 -5.017 0.000) 11.605 8.345 ( -13.841 -11.130 0.000) 17.761 8.388 ( 5.706 -9.402 0.000) 10.998 8.518 ( 0.354 -4.819 0.000) 4.832 8.685 ( -0.248 0.537 0.000) 0.591 8.765 ( -4.234 3.055 0.000) 5.221 8.781 ( -4.991 -5.824 0.000) 7.670 8.835 ( -5.690 -2.821 0.000) 6.351 9.067 ( 5.052 7.397 0.000) 8.958 9.152 ( -5.072 2.799 0.000) 5.793 9.631 ( 1.140 -4.364 0.000) 4.511 9.693 ( -4.842 -5.573 0.000) 7.383 9.935 ( 1.186 -3.019 0.000) 3.243 9.952 ( -1.704 -6.594 0.000) 6.810 10.292 ( 0.605 -1.315 0.000) 1.447 10.311 ( -1.272 -1.667 0.000) 2.097 10.694 ( 2.658 6.339 0.000) 6.874 10.740 ( -1.114 7.190 0.000) 7.276 11.238 ( 3.430 8.014 0.000) 8.717 11.244 ( 2.648 9.325 0.000) 9.694 11.340 ( 3.226 3.690 0.000) 4.902 11.348 ( 1.520 3.196 0.000) 3.539 11.809 ( 6.119 4.641 0.000) 7.680 11.935 ( -5.816 3.092 0.000) 6.587 19.892 ( 0.275 -0.975 0.000) 1.013 19.903 ( -0.775 -1.258 0.000) 1.478 20.075 ( 1.506 1.262 0.000) 1.965 20.092 ( -0.108 1.327 0.000) 1.331 20.423 ( 1.646 0.071 0.000) 1.647 20.459 ( -1.989 -0.822 0.000) 2.152 20.612 ( 0.465 0.152 0.000) 0.489 20.620 ( -0.413 -0.096 0.000) 0.424 20.889 ( 3.809 1.331 0.000) 4.035 20.890 ( 3.771 -0.964 0.000) 3.892 21.186 ( -2.559 -3.053 0.000) 3.984 21.243 ( -8.352 -7.456 0.000) 11.196 21.685 ( 0.275 -0.109 0.000) 0.296 21.692 ( -0.479 -0.308 0.000) 0.569 21.894 ( 1.459 1.816 0.000) 2.330 21.920 ( -1.192 1.006 0.000) 1.559 ======================= Grid point 24 (10/30) ======================= q-point: ( 0.43 0.43 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( -1.861 -1.861 0.000) 2.632 1.312 ( -2.838 -2.838 0.000) 4.014 1.525 ( -2.026 -2.026 0.000) 2.866 1.525 ( -1.065 -1.065 0.000) 1.507 1.833 ( 3.625 3.625 0.000) 5.126 1.873 ( 2.771 2.771 0.000) 3.919 2.007 ( -3.907 -3.907 0.000) 5.525 2.026 ( -3.988 -3.988 0.000) 5.640 2.079 ( 9.300 9.300 0.000) 13.152 2.085 ( 9.468 9.468 0.000) 13.390 2.198 ( 3.385 3.385 0.000) 4.787 2.228 ( 5.874 5.874 0.000) 8.307 2.284 ( -2.676 -2.676 0.000) 3.784 2.339 ( -2.247 -2.247 0.000) 3.177 2.345 ( 1.617 1.617 0.000) 2.287 2.358 ( -2.429 -2.429 0.000) 3.435 2.410 ( 0.753 0.753 0.000) 1.064 2.534 ( 1.666 1.666 0.000) 2.356 2.576 ( -1.991 -1.991 0.000) 2.816 2.584 ( -9.302 -9.302 0.000) 13.155 2.696 ( -0.459 -0.459 0.000) 0.649 2.740 ( -4.321 -4.321 0.000) 6.111 3.035 ( 4.703 4.703 0.000) 6.651 3.107 ( -1.305 -1.305 0.000) 1.846 3.190 ( 5.273 5.273 0.000) 7.457 3.229 ( 0.814 0.814 0.000) 1.151 3.285 ( 0.621 0.621 0.000) 0.879 3.290 ( 1.237 1.237 0.000) 1.750 3.341 ( 2.089 2.089 0.000) 2.954 3.343 ( 1.536 1.536 0.000) 2.172 3.406 ( 6.295 6.295 0.000) 8.903 3.486 ( -1.918 -1.918 0.000) 2.712 3.516 ( -1.449 -1.449 0.000) 2.049 3.551 ( -6.089 -6.089 0.000) 8.612 3.607 ( 4.697 4.697 0.000) 6.642 3.732 ( 1.744 1.744 0.000) 2.466 3.787 ( -1.748 -1.748 0.000) 2.472 3.835 ( -1.445 -1.445 0.000) 2.043 3.887 ( 1.808 1.808 0.000) 2.557 3.914 ( -0.958 -0.958 0.000) 1.354 4.027 ( 1.813 1.813 0.000) 2.564 4.062 ( 1.796 1.796 0.000) 2.541 4.097 ( -1.248 -1.248 0.000) 1.765 4.121 ( -3.365 -3.365 0.000) 4.759 4.235 ( -1.703 -1.703 0.000) 2.408 4.271 ( -4.125 -4.125 0.000) 5.834 4.377 ( 1.698 1.698 0.000) 2.402 4.415 ( -2.068 -2.068 0.000) 2.924 4.784 ( 8.884 8.884 0.000) 12.564 4.827 ( 9.375 9.375 0.000) 13.258 4.876 ( 4.233 4.233 0.000) 5.986 4.940 ( 1.693 1.693 0.000) 2.395 5.019 ( -3.761 -3.761 0.000) 5.318 5.020 ( -1.466 -1.466 0.000) 2.073 5.045 ( -4.185 -4.185 0.000) 5.918 5.134 ( -8.278 -8.278 0.000) 11.707 5.328 ( 3.385 3.385 0.000) 4.788 5.361 ( 0.280 0.280 0.000) 0.396 5.616 ( 10.538 10.538 0.000) 14.902 5.726 ( 5.751 5.751 0.000) 8.134 6.222 ( 2.452 2.452 0.000) 3.467 6.290 ( -4.270 -4.270 0.000) 6.039 6.376 ( -3.508 -3.508 0.000) 4.962 6.670 ( -26.107 -26.107 0.000) 36.921 7.333 ( 8.850 8.850 0.000) 12.516 7.452 ( -1.812 -1.812 0.000) 2.563 7.483 ( 0.908 0.908 0.000) 1.284 7.580 ( -8.679 -8.679 0.000) 12.274 8.040 ( 0.951 0.951 0.000) 1.345 8.136 ( -8.610 -8.610 0.000) 12.176 8.261 ( -1.284 -1.284 0.000) 1.815 8.359 ( -9.369 -9.369 0.000) 13.250 8.716 ( 1.606 1.606 0.000) 2.271 8.741 ( 1.961 1.961 0.000) 2.773 8.760 ( -2.741 -2.741 0.000) 3.876 8.790 ( -1.953 -1.953 0.000) 2.762 9.168 ( 2.990 2.990 0.000) 4.228 9.186 ( 0.793 0.793 0.000) 1.121 9.580 ( -0.819 -0.819 0.000) 1.158 9.605 ( -3.231 -3.231 0.000) 4.570 9.864 ( -1.955 -1.955 0.000) 2.765 9.873 ( -2.485 -2.485 0.000) 3.514 10.278 ( -0.107 -0.107 0.000) 0.151 10.286 ( -0.853 -0.853 0.000) 1.206 10.798 ( 3.820 3.820 0.000) 5.402 10.824 ( 1.408 1.408 0.000) 1.991 11.373 ( 3.251 3.251 0.000) 4.597 11.386 ( 5.501 5.501 0.000) 7.780 11.393 ( 1.235 1.235 0.000) 1.747 11.418 ( 2.810 2.810 0.000) 3.974 11.867 ( 2.414 2.414 0.000) 3.413 11.926 ( -2.962 -2.962 0.000) 4.189 19.881 ( -0.155 -0.155 0.000) 0.220 19.885 ( -0.537 -0.537 0.000) 0.760 20.092 ( 0.659 0.659 0.000) 0.933 20.102 ( -0.197 -0.197 0.000) 0.278 20.429 ( 0.479 0.479 0.000) 0.678 20.442 ( -0.845 -0.845 0.000) 1.195 20.615 ( 0.170 0.170 0.000) 0.240 20.618 ( -0.140 -0.140 0.000) 0.197 20.916 ( 2.646 2.646 0.000) 3.742 20.930 ( 1.941 1.941 0.000) 2.745 21.115 ( -3.308 -3.308 0.000) 4.678 21.119 ( -4.419 -4.419 0.000) 6.250 21.684 ( 0.047 0.047 0.000) 0.066 21.687 ( -0.232 -0.232 0.000) 0.328 21.917 ( 0.731 0.731 0.000) 1.033 21.926 ( -0.170 -0.170 0.000) 0.240 ======================= Grid point 49 (11/30) ======================= 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -0.000 -0.000 26.738) 26.738 0.607 ( 0.000 0.000 26.738) 26.738 0.915 ( -0.000 0.000 40.185) 40.185 1.441 ( 0.000 0.000 -8.971) 8.971 1.441 ( 0.000 0.000 -8.971) 8.971 1.654 ( 0.000 0.000 2.256) 2.256 1.654 ( 0.000 0.000 2.256) 2.256 1.783 ( -0.000 0.000 10.145) 10.145 1.898 ( 0.000 0.000 -3.918) 3.918 1.898 ( 0.000 0.000 -3.918) 3.918 2.073 ( -0.000 -0.000 0.259) 0.259 2.080 ( -0.000 -0.000 0.666) 0.666 2.080 ( 0.000 0.000 0.666) 0.666 2.086 ( 0.000 0.000 -0.213) 0.213 2.103 ( 0.000 0.000 -13.125) 13.125 2.131 ( 0.000 0.000 0.209) 0.209 2.131 ( 0.000 0.000 0.209) 0.209 2.185 ( 0.000 0.000 -0.862) 0.862 2.605 ( -0.000 -0.000 4.415) 4.415 2.605 ( 0.000 0.000 4.415) 4.415 2.713 ( 0.000 0.000 2.402) 2.402 2.820 ( 0.000 0.000 -4.526) 4.526 2.820 ( 0.000 0.000 -4.526) 4.526 2.846 ( 0.000 -0.000 -2.463) 2.463 2.927 ( 0.000 0.000 -7.826) 7.826 3.207 ( 0.000 0.000 -12.183) 12.183 3.347 ( -0.000 -0.000 -0.108) 0.108 3.347 ( 0.000 0.000 -0.108) 0.108 3.429 ( 0.000 0.000 -0.644) 0.644 3.429 ( 0.000 0.000 -0.644) 0.644 3.442 ( -0.000 0.000 3.603) 3.603 3.508 ( 0.000 0.000 -3.104) 3.104 3.521 ( 0.000 0.000 6.216) 6.216 3.521 ( 0.000 0.000 6.216) 6.216 3.634 ( 0.000 0.000 9.082) 9.082 3.676 ( -0.000 -0.000 -2.621) 2.621 3.824 ( 0.000 0.000 -6.215) 6.215 3.824 ( 0.000 0.000 -6.215) 6.215 3.874 ( 0.000 0.000 -6.421) 6.421 3.964 ( -0.000 -0.000 1.295) 1.295 3.964 ( 0.000 0.000 1.295) 1.295 3.966 ( 0.000 0.000 -1.457) 1.457 4.109 ( 0.000 0.000 -3.817) 3.817 4.109 ( 0.000 -0.000 -3.817) 3.817 4.176 ( 0.000 0.000 0.321) 0.321 4.220 ( -0.000 -0.000 2.009) 2.009 4.220 ( 0.000 0.000 2.009) 2.009 4.253 ( 0.000 -0.000 0.949) 0.949 4.253 ( 0.000 0.000 0.949) 0.949 4.455 ( 0.000 0.000 -14.379) 14.379 4.596 ( 0.000 0.000 14.177) 14.177 5.094 ( 0.000 0.000 -9.194) 9.194 5.150 ( -0.000 0.000 10.796) 10.796 5.178 ( -0.000 0.000 2.490) 2.490 5.178 ( 0.000 0.000 2.490) 2.490 5.271 ( -0.000 -0.000 -0.963) 0.963 5.271 ( 0.000 0.000 -0.963) 0.963 5.429 ( 0.000 0.000 12.320) 12.320 5.461 ( -0.000 0.000 -3.445) 3.445 5.529 ( 0.000 0.000 9.788) 9.788 6.925 ( 0.000 0.000 1.026) 1.026 6.980 ( 0.000 0.000 -0.246) 0.246 7.012 ( 0.000 0.000 1.036) 1.036 7.012 ( 0.000 0.000 1.036) 1.036 7.062 ( 0.000 0.000 -0.781) 0.781 7.062 ( -0.000 0.000 -0.781) 0.781 7.622 ( 0.000 0.000 0.018) 0.018 7.625 ( 0.000 0.000 -0.127) 0.127 8.082 ( 0.000 0.000 -1.268) 1.268 8.198 ( -0.000 0.000 -5.469) 5.469 8.327 ( 0.000 0.000 4.956) 4.956 8.644 ( 0.000 0.000 -7.020) 7.020 8.928 ( 0.000 0.000 3.533) 3.533 8.928 ( 0.000 0.000 3.533) 3.533 9.227 ( 0.000 0.000 -9.446) 9.446 9.227 ( 0.000 0.000 -9.446) 9.446 9.326 ( 0.000 0.000 12.495) 12.495 9.720 ( -0.000 -0.000 10.279) 10.279 9.720 ( -0.000 -0.000 10.279) 10.279 10.045 ( 0.000 0.000 -13.641) 13.641 10.160 ( -0.000 0.000 -9.140) 9.140 10.160 ( 0.000 0.000 -9.140) 9.140 10.397 ( 0.000 0.000 7.208) 7.208 10.505 ( 0.000 0.000 8.459) 8.459 10.706 ( 0.000 0.000 6.634) 6.634 10.706 ( 0.000 0.000 6.634) 6.634 10.839 ( 0.000 0.000 -10.190) 10.190 10.902 ( -0.000 -0.000 -6.460) 6.460 10.928 ( 0.000 0.000 -2.770) 2.770 10.928 ( 0.000 0.000 -2.770) 2.770 11.447 ( 0.000 0.000 6.043) 6.043 11.659 ( -0.000 0.000 -2.823) 2.823 19.902 ( 0.000 0.000 0.982) 0.982 19.902 ( 0.000 0.000 0.982) 0.982 19.971 ( 0.000 0.000 -1.719) 1.719 19.971 ( -0.000 -0.000 -1.719) 1.719 20.377 ( 0.000 0.000 3.087) 3.087 20.377 ( -0.000 0.000 3.087) 3.087 20.521 ( 0.000 0.000 -2.357) 2.357 20.521 ( -0.000 0.000 -2.357) 2.357 20.659 ( 0.000 0.000 1.328) 1.328 20.736 ( 0.000 0.000 -1.538) 1.538 21.647 ( 0.000 0.000 1.238) 1.238 21.713 ( 0.000 0.000 -1.198) 1.198 21.717 ( 0.000 0.000 3.023) 3.023 21.872 ( 0.000 0.000 -2.684) 2.684 22.174 ( 0.000 0.000 0.284) 0.284 22.190 ( 0.000 0.000 -0.293) 0.293 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 12.046 0.000 17.884) 21.563 0.755 ( 13.413 0.000 20.816) 24.763 1.188 ( 19.269 0.000 26.131) 32.468 1.427 ( -1.294 0.000 -7.857) 7.963 1.501 ( 5.354 0.000 -8.650) 10.173 1.622 ( -3.484 0.000 0.318) 3.499 1.698 ( 3.434 0.000 3.013) 4.568 1.824 ( 2.856 0.000 6.149) 6.780 1.915 ( -0.071 0.000 -2.923) 2.924 1.917 ( 2.306 0.000 -4.678) 5.216 1.952 ( -0.699 0.000 -1.992) 2.111 2.003 ( 0.547 0.000 1.516) 1.611 2.080 ( 2.687 0.000 -2.235) 3.495 2.123 ( 1.726 0.000 -0.677) 1.854 2.151 ( 3.408 0.000 0.159) 3.412 2.160 ( 3.505 0.000 0.675) 3.569 2.329 ( 10.602 0.000 -3.658) 11.215 2.391 ( 14.123 0.000 -3.995) 14.677 2.621 ( 1.144 0.000 3.305) 3.497 2.661 ( 4.876 0.000 2.554) 5.504 2.737 ( 3.373 0.000 1.855) 3.849 2.791 ( -2.302 0.000 -0.977) 2.500 2.791 ( -2.533 0.000 -4.064) 4.789 2.865 ( 1.433 0.000 -1.281) 1.923 2.975 ( 4.425 0.000 -9.784) 10.738 3.158 ( -4.592 0.000 -5.704) 7.323 3.231 ( -7.353 0.000 -2.399) 7.735 3.261 ( -8.486 0.000 -5.652) 10.196 3.366 ( -1.476 0.000 0.253) 1.498 3.395 ( -2.298 0.000 0.851) 2.451 3.422 ( -1.776 0.000 3.827) 4.219 3.506 ( 0.160 0.000 5.756) 5.759 3.518 ( -0.795 0.000 4.631) 4.699 3.565 ( -4.484 0.000 7.159) 8.447 3.663 ( 0.843 0.000 0.974) 1.288 3.679 ( 3.596 0.000 -5.338) 6.436 3.822 ( -0.957 0.000 -7.433) 7.495 3.876 ( -1.075 0.000 -2.337) 2.572 3.881 ( 0.355 0.000 -3.953) 3.968 3.938 ( 2.094 0.000 -6.169) 6.514 4.012 ( 5.542 0.000 2.049) 5.909 4.076 ( 6.769 0.000 2.915) 7.370 4.163 ( 2.685 0.000 -0.416) 2.717 4.175 ( 6.518 0.000 -0.895) 6.579 4.197 ( -2.046 0.000 1.377) 2.466 4.200 ( -0.456 0.000 0.556) 0.719 4.257 ( 7.385 0.000 -1.830) 7.608 4.278 ( 2.909 0.000 1.186) 3.142 4.323 ( 5.181 0.000 -4.113) 6.615 4.481 ( 2.642 0.000 -10.102) 10.442 4.621 ( 1.561 0.000 7.558) 7.718 4.954 ( -10.634 0.000 -2.462) 10.916 5.060 ( -7.107 0.000 2.678) 7.595 5.129 ( -4.856 0.000 7.939) 9.306 5.159 ( -4.580 0.000 1.020) 4.692 5.229 ( -1.382 0.000 1.939) 2.381 5.236 ( -2.739 0.000 -3.582) 4.509 5.436 ( -2.078 0.000 -3.276) 3.879 5.460 ( 0.355 0.000 7.685) 7.693 5.580 ( 3.068 0.000 4.291) 5.275 6.626 ( -19.005 0.000 30.514) 35.948 6.802 ( -5.564 0.000 1.018) 5.656 6.881 ( -4.571 0.000 2.483) 5.202 7.180 ( 16.510 0.000 0.899) 16.535 7.224 ( 15.938 0.000 -0.710) 15.953 7.389 ( 14.997 0.000 -6.655) 16.407 7.646 ( 1.120 0.000 2.144) 2.419 7.652 ( 6.620 0.000 2.865) 7.213 8.163 ( -1.887 0.000 -5.974) 6.265 8.165 ( 6.766 0.000 -5.647) 8.813 8.367 ( 3.938 0.000 4.750) 6.170 8.620 ( -3.795 0.000 -3.665) 5.276 8.920 ( -1.007 0.000 3.242) 3.395 8.930 ( -11.800 0.000 9.370) 15.068 9.178 ( -4.875 0.000 -7.165) 8.666 9.179 ( 6.374 0.000 -11.597) 13.233 9.516 ( 7.696 0.000 -18.777) 20.293 9.594 ( -12.048 0.000 8.713) 14.869 9.724 ( -20.546 0.000 -10.119) 22.903 9.745 ( -1.651 0.000 9.960) 10.095 9.969 ( -10.315 0.000 -3.674) 10.950 10.306 ( -4.989 0.000 5.197) 7.205 10.326 ( 3.685 0.000 -12.074) 12.624 10.513 ( 1.139 0.000 9.173) 9.243 10.638 ( -4.336 0.000 -2.386) 4.949 10.770 ( -1.510 0.000 -2.465) 2.890 10.821 ( 2.591 0.000 9.978) 10.309 10.979 ( 5.350 0.000 -4.450) 6.959 11.024 ( 9.406 0.000 -1.076) 9.467 11.070 ( 9.597 0.000 -0.591) 9.615 11.461 ( 0.973 0.000 4.197) 4.309 11.677 ( 0.812 0.000 -5.518) 5.578 19.919 ( 1.000 0.000 0.264) 1.034 19.924 ( 2.005 0.000 0.833) 2.171 19.978 ( 0.651 0.000 -1.576) 1.705 19.981 ( 0.458 0.000 -1.017) 1.116 20.392 ( 1.432 0.000 3.393) 3.683 20.468 ( 5.971 0.000 -2.458) 6.457 20.519 ( -0.262 0.000 -1.603) 1.625 20.558 ( 3.478 0.000 -3.026) 4.611 20.669 ( 1.349 0.000 2.097) 2.493 20.777 ( 4.175 0.000 -2.020) 4.638 21.653 ( -1.271 0.000 2.636) 2.926 21.714 ( 0.037 0.000 -0.844) 0.845 21.715 ( -0.152 0.000 2.910) 2.914 21.866 ( -1.137 0.000 -2.253) 2.524 21.871 ( -18.829 0.000 11.473) 22.049 22.056 ( -11.473 0.000 -0.987) 11.515 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 18.569 0.000 2.259) 18.706 1.061 ( 16.672 0.000 13.134) 21.224 1.403 ( -0.713 0.000 -5.995) 6.038 1.476 ( 7.851 0.000 5.940) 9.845 1.537 ( -4.411 0.000 -2.953) 5.308 1.625 ( 7.490 0.000 -3.138) 8.121 1.758 ( 2.735 0.000 -0.451) 2.772 1.835 ( -5.689 0.000 -1.090) 5.792 1.900 ( 3.555 0.000 3.847) 5.238 1.987 ( 3.028 0.000 -4.642) 5.542 2.018 ( 3.971 0.000 1.427) 4.220 2.112 ( 8.005 0.000 0.208) 8.008 2.200 ( 1.314 0.000 -4.448) 4.638 2.202 ( 8.232 0.000 -4.200) 9.241 2.216 ( 7.408 0.000 1.965) 7.664 2.237 ( 4.443 0.000 1.190) 4.600 2.511 ( 8.113 0.000 -0.084) 8.113 2.583 ( 5.628 0.000 0.126) 5.630 2.635 ( 1.309 0.000 1.935) 2.336 2.722 ( -2.050 0.000 -3.074) 3.695 2.767 ( 4.383 0.000 -0.544) 4.416 2.779 ( 0.572 0.000 1.950) 2.032 2.892 ( 9.944 0.000 -0.127) 9.945 2.937 ( 6.657 0.000 0.315) 6.665 2.982 ( -10.832 0.000 -3.267) 11.314 3.049 ( 2.420 0.000 -9.680) 9.978 3.131 ( -3.131 0.000 -6.419) 7.142 3.179 ( -0.872 0.000 -3.081) 3.202 3.290 ( -7.702 0.000 4.982) 9.173 3.293 ( -4.706 0.000 0.240) 4.712 3.388 ( -1.601 0.000 2.330) 2.827 3.474 ( -3.202 0.000 2.343) 3.968 3.534 ( 0.841 0.000 6.611) 6.664 3.551 ( 0.076 0.000 -0.003) 0.076 3.631 ( -4.607 0.000 -1.078) 4.731 3.707 ( 2.692 0.000 5.826) 6.418 3.770 ( -2.365 0.000 -1.456) 2.777 3.860 ( 0.501 0.000 0.977) 1.098 3.875 ( -0.916 0.000 -7.178) 7.236 3.970 ( 1.941 0.000 -1.432) 2.412 4.119 ( -2.653 0.000 1.081) 2.864 4.140 ( -1.341 0.000 0.800) 1.562 4.194 ( 4.460 0.000 0.076) 4.460 4.226 ( 4.733 0.000 1.038) 4.845 4.237 ( 5.174 0.000 2.018) 5.554 4.295 ( 7.551 0.000 -0.257) 7.556 4.359 ( 5.025 0.000 -0.660) 5.068 4.419 ( 6.790 0.000 2.329) 7.178 4.481 ( 12.246 0.000 -0.947) 12.282 4.520 ( 0.441 0.000 -1.661) 1.718 4.612 ( -2.274 0.000 -0.650) 2.365 4.740 ( -10.639 0.000 -1.993) 10.824 4.922 ( -6.307 0.000 0.192) 6.310 5.022 ( -8.675 0.000 1.180) 8.755 5.068 ( -3.495 0.000 0.994) 3.634 5.127 ( -8.111 0.000 -1.286) 8.213 5.204 ( 0.601 0.000 2.483) 2.555 5.427 ( -3.146 0.000 6.003) 6.777 5.428 ( 1.331 0.000 -5.375) 5.537 5.595 ( -1.507 0.000 -0.479) 1.581 6.432 ( -2.834 0.000 28.582) 28.722 6.755 ( -7.998 0.000 4.567) 9.210 6.782 ( 3.044 0.000 -0.709) 3.125 7.370 ( -10.413 0.000 -8.762) 13.609 7.615 ( 26.432 0.000 0.358) 26.434 7.641 ( 25.028 0.000 -0.513) 25.033 7.688 ( 4.188 0.000 5.349) 6.794 8.036 ( 25.023 0.000 0.406) 25.026 8.204 ( 7.112 0.000 -5.993) 9.301 8.328 ( 9.176 0.000 -3.303) 9.752 8.420 ( -15.278 0.000 9.541) 18.013 8.473 ( 6.638 0.000 3.808) 7.653 8.766 ( -4.388 0.000 1.354) 4.593 8.874 ( -4.220 0.000 2.194) 4.756 9.037 ( -9.793 0.000 -1.299) 9.879 9.168 ( -11.317 0.000 -4.888) 12.327 9.277 ( -20.060 0.000 -1.672) 20.129 9.325 ( -19.013 0.000 -1.327) 19.059 9.534 ( -5.423 0.000 -14.151) 15.154 9.613 ( -1.695 0.000 -19.854) 19.927 9.960 ( 3.659 0.000 4.963) 6.166 10.208 ( -4.992 0.000 2.434) 5.554 10.301 ( -3.112 0.000 -8.121) 8.697 10.499 ( -8.758 0.000 -8.145) 11.960 10.557 ( 3.337 0.000 12.218) 12.665 10.810 ( -2.750 0.000 15.047) 15.297 10.864 ( 8.064 0.000 0.725) 8.096 11.069 ( 3.188 0.000 -2.434) 4.011 11.224 ( 10.474 0.000 -0.475) 10.485 11.239 ( 7.369 0.000 0.463) 7.384 11.468 ( -0.490 0.000 1.340) 1.427 11.664 ( -2.419 0.000 -5.516) 6.024 19.937 ( 0.839 0.000 0.341) 0.906 19.965 ( 1.921 0.000 -0.081) 1.923 19.981 ( -0.369 0.000 0.150) 0.398 19.994 ( 0.859 0.000 -1.108) 1.402 20.427 ( 1.938 0.000 3.722) 4.196 20.511 ( -0.615 0.000 0.307) 0.688 20.552 ( 2.938 0.000 -2.523) 3.873 20.611 ( 1.055 0.000 -2.629) 2.833 20.747 ( 7.089 0.000 2.423) 7.492 20.903 ( 8.882 0.000 -2.982) 9.369 21.436 ( -15.462 0.000 10.970) 18.958 21.711 ( -0.904 0.000 0.599) 1.084 21.713 ( -0.198 0.000 1.499) 1.512 21.755 ( 1.443 0.000 -0.649) 1.583 21.768 ( -16.186 0.000 -2.469) 16.373 21.849 ( -1.105 0.000 -2.456) 2.693 ======================= Grid point 52 (14/30) ======================= q-point: ( 0.43 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 13.495 0.000 -4.521) 14.232 1.362 ( 11.054 0.000 5.049) 12.152 1.416 ( 2.440 0.000 -3.604) 4.352 1.472 ( -0.061 0.000 -1.986) 1.987 1.506 ( -3.928 0.000 -4.515) 5.984 1.664 ( -11.274 0.000 2.702) 11.593 1.754 ( 4.478 0.000 -0.555) 4.512 1.793 ( 0.280 0.000 -2.394) 2.411 1.986 ( 4.286 0.000 2.130) 4.786 2.045 ( -1.272 0.000 0.780) 1.492 2.053 ( 4.400 0.000 -3.260) 5.476 2.145 ( -4.028 0.000 -4.949) 6.381 2.247 ( 4.318 0.000 -2.375) 4.928 2.305 ( -0.525 0.000 1.381) 1.478 2.326 ( 4.033 0.000 0.040) 4.033 2.339 ( 3.976 0.000 -2.966) 4.960 2.667 ( 3.319 0.000 2.037) 3.894 2.673 ( 4.222 0.000 1.551) 4.498 2.696 ( -0.403 0.000 -0.759) 0.859 2.697 ( 2.826 0.000 1.206) 3.073 2.795 ( -2.129 0.000 -4.584) 5.054 2.810 ( -4.580 0.000 -3.328) 5.662 2.851 ( 11.238 0.000 4.775) 12.210 3.021 ( -2.142 0.000 -11.391) 11.590 3.076 ( 6.880 0.000 -0.243) 6.884 3.107 ( 1.245 0.000 -7.307) 7.412 3.118 ( 6.910 0.000 -0.154) 6.912 3.160 ( -3.964 0.000 5.212) 6.548 3.190 ( 2.123 0.000 2.380) 3.190 3.205 ( -4.922 0.000 -1.124) 5.049 3.301 ( -6.930 0.000 -0.224) 6.933 3.324 ( -14.901 0.000 2.414) 15.096 3.475 ( 3.206 0.000 6.349) 7.112 3.538 ( -1.859 0.000 7.450) 7.679 3.698 ( 4.064 0.000 -1.852) 4.466 3.741 ( -1.117 0.000 -1.925) 2.226 3.773 ( 5.363 0.000 5.058) 7.372 3.866 ( 1.871 0.000 -3.264) 3.762 3.875 ( -2.388 0.000 7.263) 7.646 3.949 ( -4.671 0.000 3.812) 6.029 4.121 ( 1.643 0.000 -2.759) 3.211 4.135 ( 5.457 0.000 -1.352) 5.622 4.176 ( -2.217 0.000 -0.694) 2.323 4.260 ( -4.744 0.000 1.066) 4.862 4.399 ( 4.884 0.000 3.630) 6.085 4.405 ( 7.155 0.000 1.080) 7.236 4.483 ( -1.860 0.000 3.248) 3.743 4.490 ( 9.829 0.000 -2.448) 10.129 4.538 ( -7.715 0.000 -1.988) 7.968 4.581 ( 3.401 0.000 -2.875) 4.453 4.623 ( 4.070 0.000 -0.022) 4.071 4.655 ( -0.711 0.000 0.729) 1.019 4.828 ( -0.564 0.000 0.611) 0.831 4.871 ( -2.221 0.000 -0.096) 2.223 4.947 ( -8.189 0.000 0.138) 8.190 4.967 ( -7.680 0.000 1.811) 7.890 5.269 ( 4.636 0.000 1.370) 4.834 5.355 ( -4.041 0.000 3.568) 5.391 5.472 ( 3.001 0.000 -5.256) 6.052 5.539 ( -3.627 0.000 -3.327) 4.922 6.458 ( 4.651 0.000 18.387) 18.966 6.590 ( -8.291 0.000 9.549) 12.646 6.904 ( 9.113 0.000 -4.315) 10.083 7.125 ( -12.944 0.000 -7.314) 14.868 7.815 ( 9.654 0.000 8.925) 13.148 8.036 ( -6.544 0.000 8.069) 10.389 8.160 ( 27.611 0.000 -0.399) 27.614 8.238 ( 19.565 0.000 3.735) 19.918 8.396 ( 11.580 0.000 -11.097) 16.039 8.493 ( 17.580 0.000 0.474) 17.587 8.520 ( 8.525 0.000 -0.476) 8.538 8.600 ( 4.945 0.000 -0.841) 5.016 8.679 ( -5.670 0.000 0.121) 5.671 8.697 ( -16.019 0.000 1.260) 16.069 8.766 ( -25.547 0.000 0.046) 25.547 8.789 ( -14.188 0.000 -0.954) 14.220 8.929 ( -10.331 0.000 1.598) 10.454 8.993 ( -14.096 0.000 3.768) 14.591 9.522 ( 2.421 0.000 -18.873) 19.028 9.578 ( -2.658 0.000 -21.643) 21.806 10.033 ( 3.851 0.000 1.899) 4.293 10.115 ( -4.523 0.000 0.717) 4.579 10.272 ( 0.887 0.000 -6.414) 6.475 10.345 ( -6.311 0.000 -6.731) 9.227 10.638 ( 4.764 0.000 15.775) 16.478 10.733 ( -4.725 0.000 17.003) 17.648 11.009 ( 6.060 0.000 -0.261) 6.066 11.086 ( -1.605 0.000 -0.918) 1.848 11.358 ( 5.032 0.000 -0.248) 5.038 11.421 ( 9.370 0.000 -2.242) 9.634 11.436 ( -2.858 0.000 -0.221) 2.866 11.578 ( -6.389 0.000 -4.047) 7.563 19.953 ( 0.874 0.000 0.508) 1.011 19.970 ( -0.758 0.000 0.532) 0.926 19.994 ( 1.031 0.000 -0.929) 1.387 20.004 ( 0.050 0.000 -0.945) 0.947 20.463 ( 1.767 0.000 3.408) 3.839 20.493 ( -1.218 0.000 2.254) 2.562 20.593 ( 1.482 0.000 -1.561) 2.152 20.613 ( -0.549 0.000 -1.406) 1.509 20.924 ( 10.699 0.000 3.160) 11.156 21.123 ( 13.557 0.000 -3.726) 14.060 21.157 ( -13.093 0.000 6.129) 14.456 21.424 ( -16.935 0.000 -3.966) 17.393 21.711 ( 0.032 0.000 1.986) 1.987 21.713 ( -0.148 0.000 1.218) 1.227 21.791 ( 1.830 0.000 -1.747) 2.530 21.823 ( -1.469 0.000 -2.170) 2.620 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.14 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 11.526 11.526 9.787) 19.013 0.902 ( 11.838 11.838 15.238) 22.638 1.346 ( 12.488 12.488 19.459) 26.278 1.412 ( -1.938 -1.938 -6.903) 7.427 1.531 ( 3.769 3.769 -7.615) 9.296 1.617 ( -2.274 -2.274 -0.022) 3.216 1.720 ( 2.746 2.746 -0.216) 3.889 1.843 ( 0.218 0.218 1.231) 1.269 1.911 ( 2.170 2.170 2.943) 4.252 1.916 ( -0.306 -0.306 -0.796) 0.906 1.954 ( 2.460 2.460 -5.882) 6.834 2.037 ( 4.111 4.111 0.390) 5.827 2.075 ( 1.928 1.928 1.259) 3.003 2.096 ( 4.847 4.847 1.833) 7.096 2.295 ( 6.259 6.259 1.510) 8.979 2.341 ( 7.726 7.726 -0.144) 10.926 2.343 ( 3.727 3.727 -6.874) 8.663 2.437 ( 5.358 5.358 -3.572) 8.377 2.636 ( 2.326 2.326 2.627) 4.209 2.718 ( 4.456 4.456 -1.356) 6.445 2.729 ( -3.388 -3.388 -2.132) 5.244 2.750 ( 1.551 1.551 3.196) 3.876 2.820 ( -1.633 -1.633 0.641) 2.396 2.858 ( 3.145 3.145 1.715) 4.767 3.022 ( 3.717 3.717 -11.207) 12.379 3.117 ( -5.086 -5.086 -2.135) 7.503 3.178 ( -4.550 -4.550 -3.379) 7.268 3.234 ( -1.820 -1.820 -6.679) 7.158 3.306 ( -2.909 -2.909 -1.433) 4.356 3.330 ( -3.258 -3.258 -1.302) 4.788 3.417 ( -4.858 -4.858 7.142) 9.910 3.456 ( -1.625 -1.625 4.798) 5.320 3.519 ( -0.268 -0.268 3.219) 3.241 3.600 ( 1.234 1.234 4.756) 5.066 3.685 ( 2.372 2.372 -0.360) 3.374 3.687 ( -0.389 -0.389 -3.610) 3.652 3.847 ( 1.071 1.071 -5.468) 5.674 3.850 ( -0.116 -0.116 -5.620) 5.622 3.903 ( 0.161 0.161 -0.969) 0.996 3.948 ( 0.471 0.471 -0.331) 0.744 4.049 ( 1.494 1.494 -0.025) 2.113 4.060 ( -0.338 -0.338 -0.645) 0.803 4.149 ( -1.628 -1.628 -0.223) 2.312 4.180 ( 5.607 5.607 2.065) 8.194 4.238 ( 1.020 1.020 -0.101) 1.446 4.280 ( 1.309 1.309 1.332) 2.281 4.280 ( 5.614 5.614 1.311) 8.048 4.313 ( 5.834 5.834 -1.686) 8.421 4.400 ( 4.272 4.272 -0.158) 6.044 4.483 ( 1.491 1.491 -7.387) 7.682 4.639 ( -0.139 -0.139 2.170) 2.179 4.818 ( -8.911 -8.911 -1.306) 12.669 4.937 ( -5.914 -5.914 0.780) 8.399 5.129 ( 0.238 0.238 5.521) 5.531 5.205 ( -1.207 -1.207 -4.632) 4.936 5.271 ( 1.628 1.628 -0.445) 2.345 5.282 ( 1.961 1.961 2.194) 3.537 5.395 ( -2.359 -2.359 1.821) 3.801 5.470 ( -0.811 -0.811 2.312) 2.581 5.568 ( -0.867 -0.867 2.591) 2.867 6.638 ( -5.831 -5.831 36.765) 37.679 6.807 ( -0.630 -0.630 0.885) 1.256 6.841 ( -4.136 -4.136 4.267) 7.240 6.902 ( -4.837 -4.837 3.968) 7.908 7.134 ( 2.709 2.709 -4.836) 6.169 7.638 ( 0.857 0.857 2.797) 3.048 7.710 ( 17.256 17.256 -7.667) 25.580 7.749 ( 5.666 5.666 -1.614) 8.174 8.137 ( -0.418 -0.418 -3.216) 3.270 8.275 ( 6.949 6.949 -5.451) 11.238 8.440 ( 6.421 6.421 5.364) 10.546 8.666 ( 2.674 2.674 -2.751) 4.676 8.709 ( -16.548 -16.548 10.866) 25.802 8.806 ( -6.316 -6.316 2.660) 9.319 9.166 ( -1.535 -1.535 -7.376) 7.689 9.244 ( -2.436 -2.436 -7.165) 7.950 9.553 ( -14.994 -14.994 -9.833) 23.373 9.576 ( 0.800 0.800 -19.510) 19.542 9.617 ( -1.906 -1.906 3.314) 4.272 9.662 ( -2.743 -2.743 5.335) 6.596 9.887 ( -5.922 -5.922 -2.003) 8.611 10.244 ( -5.314 -5.314 5.094) 9.078 10.276 ( -5.782 -5.782 -9.899) 12.840 10.487 ( -2.712 -2.712 4.472) 5.891 10.648 ( 1.842 1.842 -1.291) 2.908 10.831 ( 2.415 2.415 5.272) 6.282 10.848 ( 4.604 4.604 -0.539) 6.533 10.953 ( 2.409 2.409 -3.126) 4.623 11.072 ( 4.681 4.681 6.300) 9.139 11.187 ( 7.472 7.472 3.782) 11.224 11.489 ( 2.436 2.436 1.599) 3.798 11.751 ( 4.469 4.469 -9.333) 11.271 19.913 ( -0.098 -0.098 0.467) 0.487 19.947 ( 1.674 1.674 -0.024) 2.368 19.974 ( -0.428 -0.428 0.055) 0.608 19.996 ( 1.276 1.276 -1.675) 2.462 20.405 ( 1.316 1.316 3.908) 4.328 20.508 ( 3.185 3.185 -2.705) 5.254 20.519 ( -0.087 -0.087 -1.152) 1.158 20.594 ( 3.509 3.509 -3.281) 5.950 20.672 ( 0.663 0.663 2.748) 2.904 20.794 ( 1.992 1.992 -0.980) 2.983 21.606 ( -7.601 -7.601 8.431) 13.661 21.713 ( 0.011 0.011 2.498) 2.498 21.714 ( -0.002 -0.002 -0.536) 0.536 21.784 ( -3.397 -3.397 4.355) 6.484 21.835 ( -4.272 -4.272 -2.047) 6.378 21.974 ( -6.698 -6.698 -2.355) 9.761 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.29 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.071 ( 16.897 8.371 -0.862) 18.877 1.172 ( 15.080 8.169 8.530) 19.154 1.378 ( -0.798 -1.793 -5.056) 5.423 1.526 ( -2.883 0.674 -2.483) 3.865 1.547 ( 4.380 4.959 2.584) 7.103 1.647 ( 6.367 1.025 -0.736) 6.491 1.790 ( 3.165 2.056 -1.619) 4.107 1.828 ( -2.653 1.965 -0.593) 3.354 1.932 ( 3.767 2.262 3.415) 5.566 1.983 ( 3.029 -0.335 2.764) 4.114 2.006 ( 2.654 1.949 -6.418) 7.213 2.132 ( 4.183 1.157 0.675) 4.392 2.172 ( 7.167 -0.330 -2.974) 7.767 2.266 ( 6.036 8.121 0.473) 10.130 2.341 ( 3.533 6.597 0.677) 7.514 2.379 ( 2.827 11.040 -1.631) 11.513 2.515 ( 3.618 -2.988 0.879) 4.774 2.550 ( 8.842 1.139 3.214) 9.477 2.653 ( -0.113 1.161 1.805) 2.149 2.668 ( -2.104 -3.712 -0.545) 4.302 2.758 ( -2.804 -1.649 5.148) 6.090 2.808 ( 3.561 1.182 -4.460) 5.829 2.875 ( 6.720 -1.959 1.958) 7.268 2.958 ( 3.977 3.721 0.964) 5.530 3.003 ( -0.697 2.703 -1.833) 3.339 3.085 ( 2.191 2.653 -11.188) 11.705 3.114 ( -1.317 -1.149 -4.047) 4.408 3.216 ( -0.633 2.155 -2.451) 3.325 3.253 ( -3.438 -2.494 -2.747) 5.058 3.276 ( -3.068 -1.966 -0.174) 3.648 3.315 ( -2.822 -3.678 5.274) 7.022 3.426 ( -2.691 -4.157 5.112) 7.117 3.506 ( -0.627 2.113 -0.122) 2.207 3.625 ( 1.378 -0.554 1.984) 2.478 3.652 ( -2.269 -0.828 -4.121) 4.777 3.732 ( 2.338 -0.977 -1.797) 3.107 3.800 ( -9.900 6.087 1.371) 11.702 3.832 ( 1.083 2.574 -3.068) 4.149 3.902 ( 0.311 -3.186 -1.145) 3.399 3.924 ( 0.275 0.662 -0.139) 0.731 4.092 ( 3.136 -2.518 2.733) 4.863 4.138 ( 1.028 -0.487 -0.389) 1.202 4.165 ( 3.117 -3.042 2.190) 4.875 4.215 ( -0.449 1.104 0.853) 1.466 4.244 ( 1.664 -0.779 -1.136) 2.160 4.331 ( 0.586 -3.776 1.853) 4.247 4.358 ( 5.628 3.413 0.758) 6.626 4.427 ( 3.417 -3.618 -1.668) 5.248 4.522 ( 8.874 8.471 1.181) 12.325 4.577 ( 6.890 4.869 0.431) 8.448 4.593 ( -0.576 0.538 -0.273) 0.834 4.670 ( -6.219 -5.152 -2.643) 8.497 4.888 ( -1.388 2.031 -1.400) 2.830 5.119 ( -5.160 3.457 -2.442) 6.674 5.160 ( -0.729 3.092 -0.315) 3.193 5.176 ( -9.322 7.559 4.843) 12.942 5.257 ( -3.801 5.723 0.413) 6.883 5.387 ( 0.580 -3.053 0.615) 3.168 5.424 ( -1.577 -1.124 -0.857) 2.117 5.555 ( -1.241 -4.425 -0.278) 4.604 6.467 ( -5.028 3.978 28.528) 29.240 6.723 ( -7.454 -3.207 5.583) 9.849 6.817 ( 3.146 3.446 -1.783) 4.996 7.110 ( 17.653 -28.641 9.946) 35.084 7.281 ( 4.263 -7.829 -10.285) 13.610 7.610 ( 3.384 2.139 2.840) 4.908 7.877 ( 9.725 3.725 -1.410) 10.509 8.030 ( 12.890 -6.476 -11.417) 18.397 8.254 ( 4.154 1.550 4.944) 6.641 8.295 ( -9.503 -8.566 8.831) 15.546 8.425 ( 4.721 3.844 -1.335) 6.233 8.543 ( -0.266 4.303 2.894) 5.193 8.694 ( -1.195 -7.978 1.538) 8.212 8.796 ( 4.922 5.694 1.668) 7.709 8.999 ( -12.920 -4.611 -3.101) 14.064 9.148 ( -10.244 -8.509 -1.133) 13.365 9.204 ( -18.700 -10.512 -8.370) 23.027 9.335 ( -17.454 3.417 1.799) 17.876 9.559 ( -1.700 4.224 -13.229) 13.991 9.694 ( -1.268 5.304 -17.489) 18.320 9.852 ( 2.787 -8.267 3.849) 9.535 10.133 ( -5.792 -6.603 2.467) 9.123 10.177 ( -2.689 -11.024 -7.182) 13.429 10.404 ( -6.028 -5.899 -3.065) 8.974 10.679 ( 2.171 6.944 6.263) 9.599 10.857 ( 0.276 6.463 8.846) 10.959 10.961 ( 6.857 7.258 -0.407) 9.993 11.086 ( 6.284 0.051 2.211) 6.662 11.168 ( 6.243 2.021 1.607) 6.756 11.315 ( 4.871 4.117 6.600) 9.178 11.538 ( 2.559 5.553 -2.497) 6.604 11.784 ( -1.213 8.147 -8.828) 12.073 19.917 ( 0.511 -1.102 0.745) 1.425 19.962 ( -0.649 -1.064 0.859) 1.513 19.982 ( 1.712 0.859 -1.369) 2.354 20.020 ( 0.960 1.732 -1.576) 2.530 20.437 ( 1.838 1.122 4.365) 4.867 20.514 ( -0.486 0.269 0.669) 0.870 20.568 ( 2.700 1.616 -1.936) 3.695 20.641 ( 0.372 2.999 -1.311) 3.294 20.739 ( 6.802 -0.680 1.719) 7.049 20.869 ( 6.017 -2.490 -0.100) 6.513 21.390 ( -12.063 -4.493 6.951) 14.629 21.638 ( -13.927 -9.670 -2.778) 17.181 21.713 ( -0.057 0.089 2.690) 2.692 21.717 ( -0.359 -0.182 0.705) 0.812 21.783 ( 1.571 2.226 -1.567) 3.143 21.888 ( -2.357 1.515 -3.247) 4.289 ======================= Grid point 59 (17/30) ======================= q-point: ( 0.43 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.369 ( 10.190 4.991 -5.515) 12.616 1.382 ( 5.210 -2.161 -3.678) 6.733 1.446 ( -3.056 -1.044 -3.418) 4.702 1.468 ( 12.154 6.652 4.419) 14.543 1.567 ( -4.377 6.008 -5.916) 9.500 1.664 ( -6.721 1.725 2.373) 7.334 1.800 ( 2.894 2.854 2.735) 4.899 1.839 ( -0.169 3.672 -1.138) 3.848 2.012 ( 2.770 1.908 1.656) 3.750 2.024 ( 1.172 -0.911 -1.572) 2.163 2.068 ( 4.962 1.880 -3.060) 6.125 2.182 ( -4.669 1.732 -1.609) 5.234 2.236 ( 5.086 1.202 0.544) 5.255 2.341 ( -0.971 3.454 1.137) 3.764 2.356 ( 2.793 1.869 -2.638) 4.272 2.424 ( -0.584 6.224 -2.344) 6.676 2.574 ( 2.581 -5.811 5.321) 8.291 2.621 ( -2.882 -5.384 4.176) 7.398 2.657 ( 1.589 -2.637 2.651) 4.063 2.689 ( -0.529 -0.305 3.034) 3.095 2.819 ( 6.071 1.447 -0.386) 6.253 2.835 ( 0.879 0.949 -5.239) 5.396 2.912 ( 6.185 4.159 1.970) 7.709 3.027 ( 1.232 -0.053 -5.643) 5.776 3.086 ( -0.343 2.570 -6.432) 6.935 3.108 ( 0.883 0.103 0.075) 0.892 3.134 ( 4.433 2.186 -2.204) 5.412 3.196 ( 0.723 3.011 -3.201) 4.454 3.219 ( 0.062 1.271 0.219) 1.291 3.231 ( 0.312 2.195 -1.011) 2.437 3.281 ( -3.571 -0.768 1.890) 4.113 3.357 ( -5.286 0.132 2.906) 6.033 3.464 ( -3.871 3.688 2.028) 5.719 3.509 ( -5.814 -1.173 4.732) 7.587 3.684 ( 1.663 -2.435 -4.048) 5.008 3.701 ( -0.506 -3.077 -1.358) 3.402 3.787 ( 4.220 0.190 2.352) 4.835 3.882 ( -4.132 -0.207 4.689) 6.253 3.890 ( 3.291 -1.549 -0.192) 3.642 3.909 ( 0.569 -2.494 0.346) 2.582 4.068 ( -2.866 2.519 -0.203) 3.821 4.095 ( -5.482 -3.975 0.978) 6.842 4.210 ( 4.413 -1.687 -0.437) 4.745 4.253 ( 1.743 0.132 -2.085) 2.721 4.323 ( 4.831 -5.896 0.178) 7.625 4.374 ( 4.065 -2.322 1.345) 4.871 4.413 ( -1.756 -8.030 1.315) 8.325 4.506 ( -5.500 -1.329 -4.059) 6.964 4.557 ( 8.182 4.243 0.604) 9.237 4.625 ( 6.427 4.260 -0.170) 7.713 4.680 ( 0.176 4.187 1.082) 4.328 4.752 ( 7.436 9.571 1.819) 12.256 4.833 ( -5.494 1.201 0.840) 5.686 4.923 ( -8.964 7.676 1.371) 11.881 5.014 ( -2.960 6.279 -0.106) 6.942 5.092 ( -7.538 7.713 1.549) 10.895 5.276 ( 4.615 0.668 0.871) 4.744 5.356 ( -3.279 -0.002 2.758) 4.285 5.452 ( 3.060 -1.829 -4.389) 5.655 5.513 ( -2.904 -2.491 -2.374) 4.503 6.458 ( 3.281 0.220 18.745) 19.031 6.570 ( -7.508 -1.921 10.324) 12.910 6.940 ( 9.146 3.608 -5.643) 11.336 7.153 ( -11.638 2.338 -8.898) 14.835 7.481 ( 19.375 -26.568 11.032) 34.683 7.841 ( -7.009 -16.454 8.256) 19.699 7.935 ( 6.725 -20.676 3.945) 22.097 8.140 ( 12.128 -5.600 -0.695) 13.377 8.237 ( 4.693 -16.045 -3.083) 17.000 8.439 ( -0.546 -8.215 -6.003) 10.190 8.510 ( 3.484 -2.547 0.017) 4.316 8.554 ( 5.896 -2.782 -1.955) 6.807 8.655 ( -8.260 1.899 -1.061) 8.542 8.723 ( -6.100 0.114 0.150) 6.103 8.835 ( -9.728 1.228 -5.633) 11.308 8.856 ( -11.666 -0.604 0.363) 11.687 8.964 ( 0.040 6.328 7.140) 9.540 9.067 ( -9.136 8.043 2.610) 12.449 9.572 ( 2.669 4.294 -15.110) 15.934 9.639 ( -3.646 4.911 -16.743) 17.825 9.928 ( 4.343 -8.307 0.878) 9.415 10.021 ( -5.316 -7.900 0.556) 9.538 10.183 ( 2.809 -8.086 -7.115) 11.131 10.275 ( -6.289 -6.353 -6.301) 10.937 10.747 ( 4.330 8.832 12.354) 15.792 10.826 ( -3.242 8.454 12.666) 15.570 11.084 ( 5.067 6.388 -0.101) 8.154 11.139 ( -0.313 5.185 2.350) 5.701 11.299 ( 5.584 -1.275 -0.013) 5.728 11.360 ( -0.468 0.333 4.499) 4.536 11.607 ( 4.920 8.645 -4.848) 11.066 11.715 ( -5.292 9.100 -6.711) 12.484 19.931 ( 0.808 -1.506 1.035) 1.998 19.947 ( -0.826 -1.503 1.170) 2.077 20.012 ( 1.251 1.036 -2.156) 2.699 20.027 ( -0.229 1.481 -1.994) 2.494 20.472 ( 1.631 0.885 4.013) 4.422 20.499 ( -1.080 0.588 2.732) 2.996 20.609 ( 1.604 1.612 -0.772) 2.402 20.633 ( -0.867 2.037 -0.220) 2.225 20.902 ( 9.204 -2.067 2.421) 9.739 21.007 ( 4.567 -7.069 2.586) 8.804 21.192 ( -4.611 -0.273 -0.844) 4.696 21.349 ( -14.231 -6.730 -3.654) 16.160 21.713 ( 0.017 0.098 2.258) 2.260 21.714 ( -0.118 0.065 1.497) 1.503 21.817 ( 1.762 2.146 -2.422) 3.684 21.850 ( -1.709 2.008 -2.838) 3.874 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.29 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 2.093 2.093 -2.813) 4.084 1.309 ( 14.149 14.149 -8.004) 21.551 1.413 ( 7.821 7.821 6.450) 12.804 1.495 ( -3.165 -3.165 0.630) 4.519 1.637 ( 1.650 1.650 -0.880) 2.493 1.716 ( 7.103 7.103 0.071) 10.046 1.843 ( 2.817 2.817 -0.342) 3.998 1.876 ( -0.049 -0.049 -0.430) 0.435 1.969 ( 4.141 4.141 -3.568) 6.858 2.009 ( 1.950 1.950 6.968) 7.494 2.065 ( 3.144 3.144 -8.449) 9.548 2.185 ( 1.974 1.974 -4.496) 5.292 2.189 ( 3.448 3.448 3.200) 5.833 2.388 ( 1.828 1.828 -2.776) 3.794 2.415 ( -3.909 -3.909 8.145) 9.845 2.448 ( 3.729 3.729 3.938) 6.582 2.553 ( -3.375 -3.375 -0.398) 4.789 2.626 ( 8.895 8.895 1.484) 12.667 2.631 ( 3.203 3.203 4.355) 6.284 2.643 ( -1.969 -1.969 6.664) 7.222 2.750 ( -2.592 -2.592 2.547) 4.464 2.797 ( 3.357 3.357 -2.438) 5.337 2.872 ( 2.340 2.340 0.165) 3.313 3.016 ( -2.837 -2.837 -1.491) 4.280 3.089 ( 6.277 6.277 2.027) 9.105 3.099 ( 5.237 5.237 -1.808) 7.624 3.166 ( 2.874 2.874 -10.024) 10.817 3.219 ( -2.024 -2.024 1.585) 3.272 3.237 ( -0.692 -0.692 -1.925) 2.160 3.238 ( 0.630 0.630 -7.797) 7.847 3.303 ( 1.732 1.732 4.360) 5.001 3.344 ( -3.353 -3.353 4.491) 6.531 3.557 ( 1.635 1.635 -2.843) 3.665 3.586 ( -3.176 -3.176 -2.996) 5.400 3.626 ( -1.050 -1.050 -3.368) 3.681 3.682 ( 0.062 0.062 -7.798) 7.799 3.850 ( -2.257 -2.257 -0.797) 3.290 3.880 ( -0.936 -0.936 -0.426) 1.391 3.896 ( -2.296 -2.296 1.225) 3.470 3.927 ( 0.010 0.010 0.020) 0.025 4.080 ( 0.945 0.945 4.471) 4.667 4.091 ( 0.573 0.573 3.387) 3.482 4.148 ( 0.317 0.317 -4.405) 4.428 4.168 ( -5.068 -5.068 2.052) 7.455 4.229 ( -2.645 -2.645 -0.792) 3.824 4.289 ( 1.954 1.954 2.675) 3.846 4.312 ( -1.984 -1.984 -2.898) 4.034 4.472 ( 4.212 4.212 -4.617) 7.536 4.575 ( -2.818 -2.818 0.888) 4.083 4.606 ( 3.702 3.702 3.054) 6.061 4.700 ( 6.746 6.746 2.308) 9.816 4.760 ( 10.194 10.194 0.621) 14.429 4.959 ( 2.599 2.599 -2.583) 4.492 5.145 ( -2.277 -2.277 -2.211) 3.905 5.193 ( 3.075 3.075 2.212) 4.879 5.263 ( -4.654 -4.654 3.027) 7.244 5.342 ( 2.535 2.535 -3.609) 5.087 5.347 ( 1.034 1.034 2.292) 2.718 5.409 ( -6.152 -6.152 -1.934) 8.913 5.441 ( 0.922 0.922 -1.379) 1.898 6.572 ( -0.030 -0.030 24.701) 24.701 6.651 ( -3.861 -3.861 18.186) 18.988 6.688 ( -5.583 -5.583 8.381) 11.515 6.907 ( 5.450 5.450 -4.845) 9.104 7.193 ( -0.045 -0.045 -12.420) 12.420 7.691 ( 1.372 1.372 8.191) 8.418 7.869 ( -2.012 -2.012 -12.901) 13.211 7.890 ( -23.497 -23.497 13.751) 35.963 7.937 ( 2.195 2.195 -3.548) 4.714 8.365 ( -10.235 -10.235 -3.918) 14.995 8.413 ( 3.540 3.540 0.414) 5.024 8.472 ( 0.239 0.239 -1.122) 1.172 8.764 ( 2.350 2.350 2.020) 3.890 8.810 ( -8.734 -8.734 -0.647) 12.369 8.928 ( -9.963 -9.963 -4.055) 14.662 8.961 ( -4.735 -4.735 -4.517) 8.077 9.022 ( 1.831 1.831 6.297) 6.808 9.283 ( -6.240 -6.240 0.030) 8.825 9.666 ( -1.700 -1.700 0.520) 2.460 9.690 ( 3.340 3.340 -12.676) 13.527 9.796 ( -0.800 -0.800 -7.880) 7.961 9.974 ( -6.451 -6.451 -5.527) 10.667 10.012 ( -4.921 -4.921 -5.157) 8.662 10.273 ( -7.377 -7.377 -6.296) 12.186 10.804 ( 6.263 6.263 9.801) 13.211 10.990 ( 4.655 4.655 12.303) 13.954 11.110 ( 5.656 5.656 -2.120) 8.275 11.135 ( 7.839 7.839 -0.545) 11.099 11.255 ( 4.916 4.916 4.136) 8.090 11.388 ( 2.648 2.648 8.102) 8.926 11.638 ( 4.440 4.440 -5.782) 8.535 11.881 ( 1.080 1.080 -9.822) 9.940 19.904 ( -0.223 -0.223 1.092) 1.136 19.940 ( -1.086 -1.086 1.600) 2.218 20.001 ( 1.142 1.142 -2.860) 3.284 20.046 ( 0.754 0.754 -2.578) 2.789 20.467 ( 1.667 1.667 5.459) 5.946 20.518 ( 0.128 0.128 2.486) 2.493 20.609 ( 2.353 2.353 -0.570) 3.376 20.703 ( 0.670 0.670 5.916) 5.992 20.746 ( 3.872 3.872 -4.470) 7.069 20.846 ( 0.800 0.800 1.515) 1.891 21.273 ( -7.045 -7.045 1.182) 10.033 21.418 ( -12.053 -12.053 -2.927) 17.295 21.714 ( -0.008 -0.008 2.918) 2.918 21.716 ( -0.038 -0.038 1.310) 1.311 21.825 ( 1.872 1.872 -2.788) 3.845 21.896 ( -0.408 -0.408 -3.559) 3.605 ======================= Grid point 66 (19/30) ======================= q-point: ( 0.43 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.331 ( 3.186 -1.030 -1.087) 3.520 1.413 ( -4.747 -0.852 1.692) 5.111 1.559 ( 10.131 10.988 -3.999) 15.472 1.601 ( 8.889 6.242 1.024) 10.910 1.670 ( 0.913 -2.091 4.895) 5.401 1.742 ( -4.663 10.579 -8.022) 14.071 1.868 ( 0.974 4.258 2.220) 4.899 1.885 ( -0.793 1.336 2.881) 3.273 2.051 ( 2.657 3.939 -6.766) 8.268 2.059 ( 2.049 2.994 -2.041) 4.162 2.121 ( 4.723 2.841 -3.829) 6.711 2.204 ( -1.598 0.532 -1.909) 2.546 2.264 ( 3.730 -0.094 5.294) 6.477 2.331 ( -4.093 -4.791 9.305) 11.238 2.407 ( 1.732 2.488 -0.370) 3.054 2.462 ( -1.523 -3.020 2.862) 4.431 2.528 ( 0.243 -0.785 1.006) 1.299 2.563 ( -3.185 2.055 6.753) 7.744 2.617 ( -0.924 -1.337 6.576) 6.774 2.662 ( -4.839 -3.214 1.893) 6.109 2.785 ( 5.233 -2.023 -0.384) 5.623 2.874 ( -2.637 -0.407 0.753) 2.773 2.980 ( 7.287 0.444 -0.731) 7.337 3.025 ( 6.320 4.241 -3.681) 8.455 3.131 ( -4.312 1.209 0.193) 4.482 3.149 ( -2.074 4.272 -4.093) 6.269 3.208 ( 2.302 3.196 -6.292) 7.423 3.231 ( 1.646 2.455 -3.109) 4.290 3.251 ( 1.988 1.272 -2.037) 3.118 3.278 ( 2.141 2.861 -1.150) 3.755 3.295 ( 4.763 2.803 1.297) 5.677 3.396 ( 4.996 4.768 0.589) 6.932 3.493 ( -3.983 -0.817 -2.502) 4.774 3.566 ( -4.630 1.879 -2.485) 5.581 3.629 ( 0.657 -2.654 -2.867) 3.962 3.660 ( -4.017 0.130 -3.165) 5.116 3.768 ( -2.954 -0.393 4.006) 4.992 3.798 ( -3.427 -4.810 0.719) 5.949 3.857 ( -0.379 -2.284 -0.702) 2.420 3.882 ( -2.459 -1.389 -0.113) 2.826 4.089 ( 0.861 2.209 -0.782) 2.496 4.136 ( -2.101 0.271 -1.434) 2.558 4.140 ( 4.033 -1.871 -2.217) 4.968 4.197 ( 4.796 -6.165 2.309) 8.145 4.245 ( 1.989 -5.586 0.870) 5.993 4.256 ( -4.350 -1.660 -3.192) 5.644 4.340 ( 3.670 -1.569 -1.042) 4.125 4.441 ( -5.201 -4.689 -3.527) 7.841 4.658 ( 8.718 6.116 1.629) 10.774 4.717 ( 7.538 5.536 1.404) 9.458 4.782 ( -0.950 6.300 1.827) 6.628 4.877 ( -3.595 3.987 1.714) 5.636 4.966 ( 2.642 7.583 -0.533) 8.048 5.081 ( -1.997 4.837 1.375) 5.411 5.106 ( -4.977 1.637 2.424) 5.773 5.212 ( -8.269 3.056 -0.157) 8.817 5.288 ( 4.121 0.608 0.482) 4.193 5.352 ( -1.878 0.123 0.947) 2.107 5.435 ( 4.427 1.850 -4.029) 6.266 5.481 ( 0.169 1.161 -1.632) 2.010 6.477 ( -1.639 1.876 18.030) 18.202 6.522 ( -5.211 -2.663 12.794) 14.069 6.958 ( 20.168 -23.282 19.193) 36.293 7.036 ( 7.930 5.550 -9.269) 13.401 7.182 ( -4.443 -0.760 -13.112) 13.865 7.411 ( -24.487 -25.120 16.189) 38.635 7.690 ( 5.354 -3.070 3.686) 7.188 7.869 ( -7.427 -14.634 1.167) 16.452 8.059 ( 11.114 -5.771 -2.867) 12.847 8.244 ( 4.463 -11.398 -11.283) 16.648 8.329 ( -13.390 -12.495 -2.069) 18.431 8.445 ( -7.452 -9.907 -7.386) 14.430 8.677 ( 1.400 2.146 -0.622) 2.637 8.744 ( 0.448 -2.399 -1.668) 2.956 8.784 ( -5.389 1.482 1.030) 5.683 8.844 ( -5.917 -2.436 0.743) 6.441 9.138 ( 4.278 8.155 7.225) 11.705 9.188 ( -2.422 4.405 4.178) 6.537 9.638 ( 1.325 0.787 -2.647) 3.063 9.707 ( -4.817 0.609 -3.986) 6.282 9.796 ( 3.987 -3.757 -7.641) 9.402 9.875 ( -4.437 -5.372 -4.721) 8.416 10.021 ( 4.204 -6.871 -12.734) 15.068 10.131 ( -6.766 -7.524 -9.578) 13.933 10.924 ( 5.725 8.782 12.981) 16.685 11.007 ( -2.266 8.565 13.918) 16.499 11.224 ( 5.429 7.827 -1.409) 9.629 11.271 ( 2.582 7.066 3.553) 8.320 11.331 ( 3.844 3.699 -0.515) 5.359 11.399 ( -1.755 2.242 5.354) 6.064 11.729 ( 5.348 3.577 -7.193) 9.651 11.837 ( -4.829 2.605 -8.574) 10.179 19.907 ( 0.478 -0.828 1.433) 1.722 19.921 ( -0.870 -1.128 1.674) 2.198 20.026 ( 1.302 0.447 -3.544) 3.802 20.047 ( -0.640 0.382 -3.467) 3.546 20.496 ( 1.310 1.500 5.648) 5.989 20.515 ( -0.553 1.013 4.679) 4.820 20.651 ( 1.859 2.332 1.546) 3.359 20.684 ( -1.533 2.628 3.627) 4.734 20.859 ( 5.923 -1.635 -1.029) 6.230 20.896 ( 2.839 -3.586 1.452) 4.798 21.146 ( -4.308 -3.993 -3.437) 6.806 21.200 ( -9.073 -7.780 -3.873) 12.564 21.714 ( 0.009 0.030 2.648) 2.648 21.715 ( -0.078 0.007 2.067) 2.068 21.856 ( 1.375 1.558 -3.222) 3.834 21.880 ( -1.110 0.839 -3.443) 3.714 ======================= Grid point 73 (20/30) ======================= q-point: ( 0.43 0.43 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 2.763 2.763 5.335) 6.613 1.402 ( -1.337 -1.337 7.732) 7.959 1.612 ( -1.069 -1.069 7.395) 7.548 1.631 ( -1.305 -1.305 9.272) 9.454 1.812 ( 10.646 10.646 -10.913) 18.595 1.881 ( 3.444 3.444 2.565) 5.505 1.945 ( 2.445 2.445 -0.635) 3.515 1.968 ( 3.720 3.720 -12.893) 13.925 2.086 ( 1.171 1.171 -5.952) 6.178 2.130 ( 1.535 1.535 -9.108) 9.363 2.162 ( 1.699 1.699 -6.037) 6.497 2.203 ( -1.447 -1.447 -6.515) 6.829 2.220 ( -2.213 -2.213 14.001) 14.346 2.227 ( -3.843 -3.843 15.226) 16.167 2.412 ( 0.413 0.413 4.384) 4.422 2.451 ( -0.743 -0.743 1.741) 2.033 2.532 ( 1.339 1.339 6.105) 6.392 2.565 ( -0.543 -0.543 7.170) 7.211 2.578 ( -3.790 -3.790 2.784) 6.040 2.598 ( -1.718 -1.718 3.158) 3.984 2.766 ( 0.449 0.449 2.588) 2.665 2.810 ( -3.814 -3.814 2.635) 6.004 3.030 ( 4.423 4.423 0.367) 6.266 3.106 ( -2.466 -2.466 0.275) 3.498 3.155 ( 5.626 5.626 -6.442) 10.237 3.220 ( 1.240 1.240 -1.626) 2.392 3.230 ( 0.312 0.312 -11.450) 11.458 3.257 ( -0.640 -0.640 -8.403) 8.452 3.287 ( 2.067 2.067 0.962) 3.077 3.308 ( 0.670 0.670 1.958) 2.175 3.438 ( 7.649 7.649 -0.742) 10.843 3.453 ( 3.076 3.076 -0.088) 4.351 3.528 ( -1.534 -1.534 1.622) 2.709 3.534 ( -1.201 -1.201 -4.168) 4.501 3.572 ( 1.264 1.264 -1.399) 2.270 3.660 ( -4.474 -4.474 0.855) 6.385 3.729 ( 0.393 0.393 -5.785) 5.812 3.751 ( -2.026 -2.026 -0.998) 3.035 3.845 ( -0.091 -0.091 -2.897) 2.900 3.863 ( -1.608 -1.608 -3.936) 4.545 4.085 ( 0.519 0.519 1.160) 1.372 4.095 ( -0.054 -0.054 1.202) 1.204 4.118 ( -2.158 -2.158 -0.378) 3.076 4.133 ( -1.948 -1.948 -0.302) 2.771 4.201 ( 0.371 0.371 -1.363) 1.461 4.241 ( -2.331 -2.331 0.208) 3.304 4.321 ( 1.042 1.042 -3.842) 4.115 4.364 ( -2.631 -2.631 -3.804) 5.321 4.800 ( 8.393 8.393 1.484) 11.962 4.846 ( 7.423 7.423 0.507) 10.510 4.909 ( 3.628 3.628 2.431) 5.677 4.954 ( 1.026 1.026 0.922) 1.719 5.010 ( -0.296 -0.296 0.381) 0.566 5.026 ( -3.144 -3.144 0.387) 4.464 5.091 ( -4.193 -4.193 2.422) 6.405 5.136 ( -7.872 -7.872 0.086) 11.133 5.341 ( 3.311 3.311 1.291) 4.857 5.374 ( 0.257 0.257 1.346) 1.395 5.534 ( 5.605 5.605 -7.257) 10.747 5.558 ( 3.658 3.658 -7.626) 9.216 6.471 ( -0.932 -0.932 13.671) 13.734 6.509 ( -2.900 -2.900 11.483) 12.194 6.699 ( 2.338 2.338 34.167) 34.327 6.954 ( -19.835 -19.835 24.798) 37.441 7.127 ( 2.750 2.750 -14.225) 14.747 7.158 ( -1.230 -1.230 -15.368) 15.467 7.696 ( -0.889 -0.889 4.350) 4.528 7.721 ( 0.149 0.149 10.258) 10.260 7.999 ( 1.211 1.211 -5.344) 5.612 8.076 ( -2.368 -2.368 -15.455) 15.814 8.108 ( -8.974 -8.974 -2.626) 12.960 8.205 ( -12.572 -12.572 -13.105) 22.088 8.727 ( 1.977 1.977 0.815) 2.912 8.740 ( 2.605 2.605 0.009) 3.684 8.774 ( -2.666 -2.666 1.087) 3.924 8.794 ( -2.236 -2.236 0.249) 3.172 9.248 ( 2.894 2.894 7.794) 8.803 9.252 ( 2.054 2.054 6.641) 7.249 9.616 ( -0.724 -0.724 3.282) 3.438 9.652 ( -4.031 -4.031 3.907) 6.911 9.788 ( 1.378 1.378 -8.982) 9.191 9.820 ( -1.833 -1.833 -4.015) 4.779 9.956 ( 0.277 0.277 -20.824) 20.828 10.008 ( -4.686 -4.686 -15.724) 17.064 11.069 ( 5.427 5.427 16.374) 18.084 11.112 ( 1.520 1.520 18.189) 18.315 11.369 ( 5.942 5.942 -1.582) 8.551 11.370 ( 3.462 3.462 -0.148) 4.898 11.412 ( 2.397 2.397 -0.378) 3.411 11.415 ( -0.743 -0.743 2.774) 2.966 11.769 ( 1.820 1.820 -8.842) 9.209 11.824 ( -2.991 -2.991 -9.062) 10.001 19.899 ( -0.058 -0.058 1.637) 1.639 19.904 ( -0.577 -0.577 1.752) 1.933 20.034 ( 0.461 0.461 -4.110) 4.161 20.044 ( -0.480 -0.480 -4.163) 4.218 20.524 ( 1.078 1.078 7.209) 7.368 20.531 ( 0.367 0.367 7.175) 7.194 20.687 ( 1.315 1.315 5.225) 5.546 20.707 ( -0.452 -0.452 7.536) 7.563 20.865 ( 1.891 1.891 -5.154) 5.806 20.876 ( 0.806 0.806 -3.461) 3.644 21.062 ( -3.565 -3.565 -4.833) 6.984 21.069 ( -4.718 -4.718 -4.487) 8.041 21.714 ( 0.002 0.002 2.737) 2.737 21.715 ( -0.036 -0.036 2.525) 2.526 21.877 ( 0.698 0.698 -3.477) 3.614 21.885 ( -0.161 -0.161 -3.542) 3.550 ======================= Grid point 98 (21/30) ======================= 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.000 0.000 -20.223) 20.223 1.117 ( -0.000 -0.000 -20.223) 20.223 1.117 ( 0.000 0.000 20.223) 20.223 1.117 ( 0.000 0.000 20.223) 20.223 1.659 ( 0.000 0.000 -27.741) 27.741 1.659 ( 0.000 0.000 27.741) 27.741 1.771 ( 0.000 -0.000 -7.179) 7.179 1.771 ( 0.000 0.000 -7.179) 7.179 1.771 ( 0.000 0.000 7.179) 7.179 1.771 ( 0.000 0.000 7.179) 7.179 2.052 ( 0.000 0.000 -11.525) 11.525 2.052 ( 0.000 0.000 11.525) 11.525 2.079 ( 0.000 0.000 -0.336) 0.336 2.079 ( -0.000 0.000 0.336) 0.336 2.111 ( 0.000 0.000 -1.680) 1.680 2.111 ( -0.000 -0.000 -1.680) 1.680 2.111 ( 0.000 0.000 1.680) 1.680 2.111 ( 0.000 0.000 1.680) 1.680 2.714 ( 0.000 0.000 -5.219) 5.219 2.714 ( 0.000 0.000 -5.219) 5.219 2.714 ( 0.000 0.000 5.219) 5.219 2.714 ( 0.000 0.000 5.219) 5.219 2.779 ( 0.000 0.000 -3.438) 3.438 2.779 ( -0.000 0.000 3.438) 3.438 2.921 ( 0.000 0.000 -9.453) 9.453 2.921 ( 0.000 0.000 9.453) 9.453 3.383 ( 0.000 -0.000 -2.837) 2.837 3.383 ( 0.000 0.000 -2.837) 2.837 3.383 ( 0.000 0.000 2.837) 2.837 3.383 ( 0.000 0.000 2.837) 2.837 3.475 ( 0.000 0.000 -0.447) 0.447 3.475 ( 0.000 0.000 0.447) 0.447 3.672 ( 0.000 0.000 -7.500) 7.500 3.672 ( -0.000 -0.000 -7.500) 7.500 3.672 ( 0.000 0.000 7.500) 7.500 3.672 ( 0.000 0.000 7.500) 7.500 3.737 ( 0.000 0.000 -6.198) 6.198 3.737 ( 0.000 0.000 6.198) 6.198 3.859 ( 0.000 0.000 -9.467) 9.467 3.859 ( 0.000 0.000 9.467) 9.467 4.022 ( 0.000 0.000 -3.867) 3.867 4.022 ( -0.000 0.000 -3.867) 3.867 4.022 ( 0.000 0.000 3.867) 3.867 4.022 ( 0.000 0.000 3.867) 3.867 4.222 ( 0.000 0.000 -5.568) 5.568 4.222 ( -0.000 -0.000 5.568) 5.568 4.254 ( 0.000 0.000 -0.917) 0.917 4.254 ( 0.000 0.000 -0.917) 0.917 4.254 ( -0.000 0.000 0.917) 0.917 4.254 ( 0.000 0.000 0.917) 0.917 4.874 ( 0.000 0.000 -11.590) 11.590 4.874 ( 0.000 0.000 11.590) 11.590 5.235 ( 0.000 0.000 -2.386) 2.386 5.235 ( 0.000 -0.000 -2.386) 2.386 5.235 ( -0.000 -0.000 2.386) 2.386 5.235 ( 0.000 0.000 2.386) 2.386 5.347 ( -0.000 -0.000 -7.291) 7.291 5.347 ( -0.000 -0.000 7.291) 7.291 5.624 ( 0.000 0.000 -2.703) 2.703 5.624 ( -0.000 -0.000 2.703) 2.703 6.958 ( 0.000 0.000 -1.744) 1.744 6.958 ( 0.000 0.000 1.744) 1.744 7.039 ( 0.000 0.000 -1.308) 1.308 7.039 ( -0.000 -0.000 -1.308) 1.308 7.039 ( 0.000 0.000 1.308) 1.308 7.039 ( 0.000 0.000 1.308) 1.308 7.623 ( -0.000 0.000 -0.076) 0.076 7.623 ( -0.000 -0.000 0.076) 0.076 8.092 ( -0.000 -0.000 -3.010) 3.010 8.092 ( 0.000 0.000 3.010) 3.010 8.472 ( 0.000 0.000 -8.089) 8.089 8.472 ( -0.000 0.000 8.089) 8.089 9.044 ( 0.000 0.000 -7.206) 7.206 9.044 ( 0.000 0.000 -7.206) 7.206 9.044 ( 0.000 0.000 7.206) 7.206 9.044 ( -0.000 -0.000 7.206) 7.206 9.678 ( 0.000 0.000 -18.707) 18.707 9.678 ( 0.000 0.000 18.707) 18.707 9.945 ( 0.000 0.000 -10.490) 10.490 9.945 ( 0.000 0.000 -10.490) 10.490 9.945 ( 0.000 0.000 10.490) 10.490 9.945 ( 0.000 -0.000 10.490) 10.490 10.600 ( 0.000 0.000 -11.117) 11.117 10.600 ( 0.000 0.000 11.117) 11.117 10.717 ( 0.000 0.000 -10.195) 10.195 10.717 ( 0.000 0.000 10.195) 10.195 10.840 ( 0.000 0.000 -5.388) 5.388 10.840 ( 0.000 0.000 -5.388) 5.388 10.840 ( -0.000 -0.000 5.388) 5.388 10.840 ( -0.000 0.000 5.388) 5.388 11.572 ( 0.000 0.000 -5.154) 5.154 11.572 ( 0.000 0.000 5.154) 5.154 19.932 ( -0.000 0.000 -1.751) 1.751 19.932 ( 0.000 0.000 -1.751) 1.751 19.932 ( 0.000 0.000 1.751) 1.751 19.932 ( 0.000 0.000 1.751) 1.751 20.454 ( 0.000 0.000 -3.691) 3.691 20.454 ( -0.000 -0.000 -3.691) 3.691 20.454 ( 0.000 0.000 3.691) 3.691 20.454 ( 0.000 0.000 3.691) 3.691 20.696 ( 0.000 0.000 -2.000) 2.000 20.696 ( 0.000 0.000 2.000) 2.000 21.680 ( 0.000 0.000 -1.722) 1.722 21.680 ( -0.000 -0.000 1.722) 1.722 21.797 ( -0.000 0.000 -4.008) 4.008 21.797 ( 0.000 0.000 4.008) 4.008 22.182 ( 0.000 0.000 -0.408) 0.408 22.182 ( -0.000 -0.000 0.408) 0.408 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.14 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 1.121 0.000 -19.401) 19.433 1.117 ( 1.121 0.000 19.401) 19.433 1.195 ( 7.372 0.000 -18.345) 19.771 1.195 ( 7.372 0.000 18.345) 19.771 1.619 ( -3.280 0.000 -7.959) 8.609 1.619 ( -3.280 0.000 7.959) 8.609 1.778 ( 1.212 0.000 -3.405) 3.614 1.778 ( 1.212 0.000 3.405) 3.614 1.868 ( 6.012 0.000 -4.201) 7.335 1.868 ( 6.012 0.000 4.201) 7.335 2.014 ( 1.586 0.000 -3.560) 3.898 2.014 ( 1.586 0.000 3.560) 3.898 2.064 ( 0.766 0.000 -3.332) 3.419 2.064 ( 0.766 0.000 3.332) 3.419 2.157 ( 4.156 0.000 -0.362) 4.171 2.157 ( 4.156 0.000 0.362) 4.171 2.309 ( 13.113 0.000 -2.254) 13.306 2.309 ( 13.113 0.000 2.254) 13.306 2.691 ( -1.616 0.000 -3.287) 3.663 2.691 ( -1.616 0.000 3.287) 3.663 2.741 ( 2.001 0.000 -3.883) 4.368 2.741 ( 2.001 0.000 3.883) 4.368 2.803 ( 2.560 0.000 -3.286) 4.166 2.803 ( 2.560 0.000 3.286) 4.166 2.957 ( 3.644 0.000 -8.926) 9.641 2.957 ( 3.644 0.000 8.926) 9.641 3.197 ( -11.663 0.000 -0.052) 11.663 3.197 ( -11.663 0.000 0.052) 11.663 3.378 ( -1.099 0.000 -0.464) 1.193 3.378 ( -1.099 0.000 0.464) 1.193 3.531 ( 0.147 0.000 -4.603) 4.606 3.531 ( 0.147 0.000 4.603) 4.606 3.629 ( -2.345 0.000 -1.185) 2.628 3.629 ( -2.345 0.000 1.185) 2.628 3.682 ( 0.487 0.000 -2.764) 2.807 3.682 ( 0.487 0.000 2.764) 2.807 3.770 ( 1.336 0.000 -7.903) 8.015 3.770 ( 1.336 0.000 7.903) 8.015 3.835 ( -0.975 0.000 -1.667) 1.931 3.835 ( -0.975 0.000 1.667) 1.931 4.087 ( 6.609 0.000 -2.639) 7.117 4.087 ( 6.609 0.000 2.639) 7.117 4.149 ( 10.120 0.000 -0.107) 10.121 4.149 ( 10.120 0.000 0.107) 10.121 4.208 ( 0.323 0.000 -0.836) 0.897 4.208 ( 0.323 0.000 0.836) 0.897 4.244 ( 0.277 0.000 -1.911) 1.931 4.244 ( 0.277 0.000 1.911) 1.931 4.328 ( 4.831 0.000 -3.599) 6.025 4.328 ( 4.831 0.000 3.599) 6.025 4.832 ( -4.910 0.000 -8.700) 9.990 4.832 ( -4.910 0.000 8.700) 9.990 5.149 ( -6.469 0.000 -3.596) 7.402 5.149 ( -6.469 0.000 3.596) 7.402 5.185 ( -4.572 0.000 -0.153) 4.574 5.185 ( -4.572 0.000 0.153) 4.574 5.336 ( -1.977 0.000 -5.860) 6.184 5.336 ( -1.977 0.000 5.860) 6.184 5.601 ( -2.014 0.000 -3.294) 3.861 5.601 ( -2.014 0.000 3.294) 3.861 6.827 ( -5.967 0.000 -0.782) 6.018 6.827 ( -5.967 0.000 0.782) 6.018 7.163 ( 1.954 0.000 -15.290) 15.414 7.163 ( 1.954 0.000 15.290) 15.414 7.203 ( 16.178 0.000 -1.116) 16.216 7.203 ( 16.178 0.000 1.116) 16.216 7.684 ( 7.359 0.000 -0.547) 7.379 7.684 ( 7.359 0.000 0.547) 7.379 8.078 ( 1.359 0.000 -0.120) 1.364 8.078 ( 1.359 0.000 0.120) 1.364 8.497 ( 2.366 0.000 -6.751) 7.153 8.497 ( 2.366 0.000 6.751) 7.153 9.016 ( -3.382 0.000 -4.546) 5.666 9.016 ( -3.382 0.000 4.546) 5.666 9.073 ( 1.736 0.000 -1.795) 2.497 9.073 ( 1.736 0.000 1.795) 2.497 9.460 ( -15.588 0.000 -10.966) 19.059 9.460 ( -15.588 0.000 10.966) 19.059 9.774 ( -15.559 0.000 -6.940) 17.037 9.774 ( -15.559 0.000 6.940) 17.037 10.055 ( 5.357 0.000 -11.842) 12.998 10.055 ( 5.357 0.000 11.842) 12.998 10.468 ( -8.060 0.000 -9.283) 12.293 10.468 ( -8.060 0.000 9.283) 12.293 10.716 ( 1.716 0.000 -7.424) 7.620 10.716 ( 1.716 0.000 7.424) 7.620 10.908 ( 5.236 0.000 -0.069) 5.237 10.908 ( 5.236 0.000 0.069) 5.237 11.035 ( 12.271 0.000 -1.080) 12.318 11.035 ( 12.271 0.000 1.080) 12.318 11.565 ( -0.744 0.000 -5.125) 5.178 11.565 ( -0.744 0.000 5.125) 5.178 19.937 ( 0.541 0.000 -0.831) 0.992 19.937 ( 0.541 0.000 0.831) 0.992 19.955 ( 1.819 0.000 -0.790) 1.983 19.955 ( 1.819 0.000 0.790) 1.983 20.470 ( 1.518 0.000 -0.870) 1.750 20.470 ( 1.518 0.000 0.870) 1.750 20.485 ( 2.777 0.000 -1.386) 3.104 20.485 ( 2.777 0.000 1.386) 3.104 20.723 ( 2.907 0.000 -2.749) 4.001 20.723 ( 2.907 0.000 2.749) 4.001 21.689 ( 0.752 0.000 -1.373) 1.565 21.689 ( 0.752 0.000 1.373) 1.565 21.792 ( -0.429 0.000 -3.888) 3.912 21.792 ( -0.429 0.000 3.888) 3.912 22.015 ( -15.152 0.000 -3.275) 15.502 22.015 ( -15.152 0.000 3.275) 15.502 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.29 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 5.634 0.000 -11.874) 13.143 1.186 ( 5.634 0.000 11.874) 13.143 1.365 ( 8.605 0.000 -12.419) 15.109 1.365 ( 8.605 0.000 12.419) 15.109 1.551 ( -2.605 0.000 -4.571) 5.261 1.551 ( -2.605 0.000 4.571) 5.261 1.799 ( -0.225 0.000 -3.102) 3.110 1.799 ( -0.225 0.000 3.102) 3.110 1.950 ( 3.255 0.000 -0.116) 3.257 1.950 ( 3.255 0.000 0.116) 3.257 2.075 ( 1.732 0.000 -3.415) 3.829 2.075 ( 1.732 0.000 3.415) 3.829 2.122 ( 5.692 0.000 -0.384) 5.705 2.122 ( 5.692 0.000 0.384) 5.705 2.265 ( 6.057 0.000 -0.008) 6.057 2.265 ( 6.057 0.000 0.008) 6.057 2.556 ( 10.543 0.000 -2.301) 10.791 2.556 ( 10.543 0.000 2.301) 10.791 2.671 ( 0.093 0.000 -1.622) 1.625 2.671 ( 0.093 0.000 1.622) 1.625 2.788 ( 2.466 0.000 -2.357) 3.411 2.788 ( 2.466 0.000 2.357) 3.411 2.875 ( 4.420 0.000 -0.068) 4.420 2.875 ( 4.420 0.000 0.068) 4.420 3.000 ( -6.896 0.000 -3.001) 7.521 3.000 ( -6.896 0.000 3.001) 7.521 3.053 ( 5.089 0.000 -5.690) 7.634 3.053 ( 5.089 0.000 5.690) 7.634 3.314 ( -5.274 0.000 -0.889) 5.349 3.314 ( -5.274 0.000 0.889) 5.349 3.479 ( -4.866 0.000 -5.266) 7.170 3.479 ( -4.866 0.000 5.266) 7.170 3.582 ( -1.527 0.000 -5.202) 5.421 3.582 ( -1.527 0.000 5.202) 5.421 3.701 ( 1.826 0.000 -6.281) 6.541 3.701 ( 1.826 0.000 6.281) 6.541 3.770 ( -1.422 0.000 -1.065) 1.776 3.770 ( -1.422 0.000 1.065) 1.776 3.893 ( 6.894 0.000 -2.911) 7.484 3.893 ( 6.894 0.000 2.911) 7.484 4.165 ( -3.931 0.000 -2.025) 4.422 4.165 ( -3.931 0.000 2.025) 4.422 4.222 ( 2.027 0.000 -3.497) 4.042 4.222 ( 2.027 0.000 3.497) 4.042 4.265 ( 9.225 0.000 -1.814) 9.402 4.265 ( 9.225 0.000 1.814) 9.402 4.410 ( 4.000 0.000 -4.269) 5.850 4.410 ( 4.000 0.000 4.269) 5.850 4.441 ( 13.322 0.000 -0.449) 13.329 4.441 ( 13.322 0.000 0.449) 13.329 4.677 ( -9.950 0.000 -3.235) 10.463 4.677 ( -9.950 0.000 3.235) 10.463 5.009 ( -8.393 0.000 -3.929) 9.268 5.009 ( -8.393 0.000 3.929) 9.268 5.084 ( -5.331 0.000 -0.118) 5.332 5.084 ( -5.331 0.000 0.118) 5.332 5.303 ( -0.117 0.000 -5.768) 5.769 5.303 ( -0.117 0.000 5.768) 5.769 5.544 ( -4.044 0.000 -4.146) 5.791 5.544 ( -4.044 0.000 4.146) 5.791 6.751 ( -1.781 0.000 -2.934) 3.432 6.751 ( -1.781 0.000 2.934) 3.432 7.067 ( -9.240 0.000 -19.863) 21.907 7.067 ( -9.240 0.000 19.863) 21.907 7.627 ( 25.847 0.000 -0.304) 25.849 7.627 ( 25.847 0.000 0.304) 25.849 7.870 ( 10.236 0.000 -11.191) 15.166 7.870 ( 10.236 0.000 11.191) 15.166 8.228 ( 13.380 0.000 -4.985) 14.279 8.228 ( 13.380 0.000 4.985) 14.279 8.540 ( 0.647 0.000 -0.253) 0.694 8.540 ( 0.647 0.000 0.253) 0.694 8.875 ( -11.074 0.000 -5.768) 12.487 8.875 ( -11.074 0.000 5.768) 12.487 9.051 ( -6.124 0.000 -0.905) 6.191 9.051 ( -6.124 0.000 0.905) 6.191 9.213 ( -7.478 0.000 -7.711) 10.741 9.213 ( -7.478 0.000 7.711) 10.741 9.419 ( -18.569 0.000 -3.950) 18.984 9.419 ( -18.569 0.000 3.950) 18.984 10.105 ( 0.682 0.000 -8.610) 8.637 10.105 ( 0.682 0.000 8.610) 8.637 10.320 ( -7.198 0.000 -7.345) 10.284 10.320 ( -7.198 0.000 7.345) 10.284 10.799 ( 6.040 0.000 -8.264) 10.236 10.799 ( 6.040 0.000 8.264) 10.236 10.995 ( 2.802 0.000 -1.894) 3.383 10.995 ( 2.802 0.000 1.894) 3.383 11.232 ( 8.177 0.000 -0.242) 8.180 11.232 ( 8.177 0.000 0.242) 8.180 11.540 ( -2.029 0.000 -5.164) 5.549 11.540 ( -2.029 0.000 5.164) 5.549 19.952 ( 0.914 0.000 -0.968) 1.331 19.952 ( 0.914 0.000 0.968) 1.331 19.982 ( 0.771 0.000 -0.015) 0.772 19.982 ( 0.771 0.000 0.015) 0.772 20.507 ( 2.043 0.000 -2.402) 3.153 20.507 ( 2.043 0.000 2.402) 3.153 20.537 ( 2.006 0.000 -3.104) 3.696 20.537 ( 2.006 0.000 3.104) 3.696 20.823 ( 7.626 0.000 -4.097) 8.657 20.823 ( 7.626 0.000 4.097) 8.657 21.636 ( -14.514 0.000 -6.966) 16.099 21.636 ( -14.514 0.000 6.966) 16.099 21.742 ( -2.934 0.000 -0.324) 2.952 21.742 ( -2.934 0.000 0.324) 2.952 21.781 ( -0.708 0.000 -3.502) 3.573 21.781 ( -0.708 0.000 3.502) 3.573 ======================= Grid point 104 (24/30) ======================= q-point: ( 0.43 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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 6.379 0.000 -2.318) 6.787 1.310 ( 6.379 0.000 2.318) 6.787 1.414 ( -3.612 0.000 -2.022) 4.139 1.414 ( -3.612 0.000 2.022) 4.139 1.610 ( 7.874 0.000 -9.533) 12.364 1.610 ( 7.874 0.000 9.533) 12.364 1.747 ( -5.142 0.000 -2.561) 5.744 1.747 ( -5.142 0.000 2.561) 5.744 2.009 ( 2.852 0.000 -0.345) 2.873 2.009 ( 2.852 0.000 0.345) 2.873 2.062 ( -2.333 0.000 -1.208) 2.627 2.062 ( -2.333 0.000 1.208) 2.627 2.263 ( 7.176 0.000 -3.183) 7.850 2.263 ( 7.176 0.000 3.183) 7.850 2.338 ( 0.353 0.000 -0.032) 0.355 2.338 ( 0.353 0.000 0.032) 0.355 2.672 ( 2.545 0.000 -0.052) 2.545 2.672 ( 2.545 0.000 0.052) 2.545 2.702 ( 1.203 0.000 -0.695) 1.390 2.702 ( 1.203 0.000 0.695) 1.390 2.802 ( 0.107 0.000 -5.126) 5.127 2.802 ( 0.107 0.000 5.126) 5.127 2.848 ( -4.531 0.000 -5.235) 6.924 2.848 ( -4.531 0.000 5.235) 6.924 3.054 ( 8.816 0.000 -1.387) 8.925 3.054 ( 8.816 0.000 1.387) 8.925 3.165 ( 4.262 0.000 -2.747) 5.070 3.165 ( 4.262 0.000 2.747) 5.070 3.211 ( -3.114 0.000 -0.634) 3.178 3.211 ( -3.114 0.000 0.634) 3.178 3.338 ( -8.666 0.000 -1.788) 8.849 3.338 ( -8.666 0.000 1.788) 8.849 3.602 ( 3.088 0.000 -5.451) 6.265 3.602 ( 3.088 0.000 5.451) 6.265 3.681 ( -4.151 0.000 -5.107) 6.581 3.681 ( -4.151 0.000 5.107) 6.581 3.830 ( 8.043 0.000 -0.201) 8.045 3.830 ( 8.043 0.000 0.201) 8.045 3.992 ( -4.518 0.000 -0.503) 4.546 3.992 ( -4.518 0.000 0.503) 4.546 4.094 ( 4.477 0.000 -0.236) 4.483 4.094 ( 4.477 0.000 0.236) 4.483 4.222 ( -3.657 0.000 -3.869) 5.324 4.222 ( -3.657 0.000 3.869) 5.324 4.444 ( 3.129 0.000 -0.526) 3.173 4.444 ( 3.129 0.000 0.526) 3.173 4.463 ( 2.571 0.000 -3.181) 4.090 4.463 ( 2.571 0.000 3.181) 4.090 4.530 ( 1.523 0.000 -0.799) 1.720 4.530 ( 1.523 0.000 0.799) 1.720 4.643 ( 1.870 0.000 -1.138) 2.189 4.643 ( 1.870 0.000 1.138) 2.189 4.864 ( -1.681 0.000 -0.470) 1.745 4.864 ( -1.681 0.000 0.470) 1.745 4.968 ( -6.942 0.000 -0.484) 6.958 4.968 ( -6.942 0.000 0.484) 6.958 5.346 ( 4.192 0.000 -5.484) 6.903 5.346 ( 4.192 0.000 5.484) 6.903 5.446 ( -5.566 0.000 -4.691) 7.279 5.446 ( -5.566 0.000 4.691) 7.279 6.764 ( 3.328 0.000 -8.894) 9.496 6.764 ( 3.328 0.000 8.894) 9.496 6.882 ( -8.485 0.000 -15.228) 17.432 6.882 ( -8.485 0.000 15.228) 17.432 8.090 ( 13.097 0.000 -15.047) 19.948 8.090 ( 13.097 0.000 15.047) 19.948 8.144 ( 21.525 0.000 -1.647) 21.588 8.144 ( 21.525 0.000 1.647) 21.588 8.444 ( -5.465 0.000 -12.523) 13.663 8.444 ( -5.465 0.000 12.523) 13.663 8.508 ( 11.053 0.000 -0.229) 11.056 8.508 ( 11.053 0.000 0.229) 11.056 8.694 ( -6.578 0.000 -1.692) 6.792 8.694 ( -6.578 0.000 1.692) 6.792 8.755 ( -22.535 0.000 -0.180) 22.536 8.755 ( -22.535 0.000 0.180) 22.536 9.141 ( -1.229 0.000 -15.343) 15.392 9.141 ( -1.229 0.000 15.343) 15.392 9.175 ( -5.644 0.000 -12.668) 13.869 9.175 ( -5.644 0.000 12.668) 13.869 10.124 ( 1.990 0.000 -6.058) 6.376 10.124 ( 1.990 0.000 6.058) 6.376 10.195 ( -5.270 0.000 -5.884) 7.899 10.195 ( -5.270 0.000 5.884) 7.899 10.919 ( 5.618 0.000 -8.758) 10.405 10.919 ( 5.618 0.000 8.758) 10.405 11.000 ( -2.269 0.000 -6.232) 6.632 11.000 ( -2.269 0.000 6.232) 6.632 11.372 ( 6.369 0.000 -0.629) 6.400 11.372 ( 6.369 0.000 0.629) 6.400 11.478 ( -4.347 0.000 -3.779) 5.760 11.478 ( -4.347 0.000 3.779) 5.760 19.970 ( 0.939 0.000 -1.062) 1.417 19.970 ( 0.939 0.000 1.062) 1.417 19.985 ( -0.421 0.000 -0.838) 0.938 19.985 ( -0.421 0.000 0.838) 0.938 20.542 ( 1.397 0.000 -3.194) 3.486 20.542 ( 1.397 0.000 3.194) 3.486 20.556 ( 0.005 0.000 -3.369) 3.369 20.556 ( 0.005 0.000 3.369) 3.369 21.021 ( 12.545 0.000 -5.257) 13.602 21.021 ( 12.545 0.000 5.257) 13.602 21.305 ( -16.361 0.000 -6.806) 17.721 21.305 ( -16.361 0.000 6.806) 17.721 21.749 ( 0.951 0.000 -1.986) 2.202 21.749 ( 0.951 0.000 1.986) 2.202 21.766 ( -0.841 0.000 -2.880) 3.000 21.766 ( -0.841 0.000 2.880) 3.000 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.14 0.14 -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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.526 0.526 -17.182) 17.198 1.114 ( 0.526 0.526 17.182) 17.198 1.258 ( 6.545 6.545 -14.679) 17.354 1.258 ( 6.545 6.545 14.679) 17.354 1.621 ( -1.341 -1.341 -3.162) 3.687 1.621 ( -1.341 -1.341 3.162) 3.687 1.791 ( 1.442 1.442 -5.598) 5.958 1.791 ( 1.442 1.442 5.598) 5.958 1.855 ( 0.845 0.845 -0.959) 1.532 1.855 ( 0.845 0.845 0.959) 1.532 2.064 ( 2.490 2.490 -0.267) 3.532 2.064 ( 2.490 2.490 0.267) 3.532 2.090 ( 5.106 5.106 -5.429) 9.034 2.090 ( 5.106 5.106 5.429) 9.034 2.305 ( 6.061 6.061 -5.357) 10.108 2.305 ( 6.061 6.061 5.357) 10.108 2.329 ( 7.959 7.959 -1.296) 11.330 2.329 ( 7.959 7.959 1.296) 11.330 2.698 ( 0.380 0.380 -0.078) 0.544 2.698 ( 0.380 0.380 0.078) 0.544 2.771 ( 1.908 1.908 -8.353) 8.778 2.771 ( 1.908 1.908 8.353) 8.778 2.813 ( 2.115 2.115 -1.700) 3.440 2.813 ( 2.115 2.115 1.700) 3.440 2.991 ( 3.536 3.536 -8.987) 10.285 2.991 ( 3.536 3.536 8.987) 10.285 3.124 ( -7.289 -7.289 -0.543) 10.323 3.124 ( -7.289 -7.289 0.543) 10.323 3.303 ( -3.600 -3.600 -0.859) 5.163 3.303 ( -3.600 -3.600 0.859) 5.163 3.560 ( -0.079 -0.079 -4.729) 4.730 3.560 ( -0.079 -0.079 4.729) 4.730 3.592 ( -3.773 -3.773 -7.621) 9.303 3.592 ( -3.773 -3.773 7.621) 9.303 3.632 ( -1.838 -1.838 -4.820) 5.476 3.632 ( -1.838 -1.838 4.820) 5.476 3.828 ( 3.058 3.058 -1.296) 4.515 3.828 ( 3.058 3.058 1.296) 4.515 3.886 ( 1.692 1.692 -3.823) 4.510 3.886 ( 1.692 1.692 3.823) 4.510 4.035 ( 2.164 2.164 -0.522) 3.104 4.035 ( 2.164 2.164 0.522) 3.104 4.188 ( -0.318 -0.318 -2.197) 2.243 4.188 ( -0.318 -0.318 2.197) 2.243 4.276 ( 1.611 1.611 -1.842) 2.929 4.276 ( 1.611 1.611 1.842) 2.929 4.309 ( 10.156 10.156 -0.749) 14.382 4.309 ( 10.156 10.156 0.749) 14.382 4.344 ( 2.068 2.068 -1.487) 3.281 4.344 ( 2.068 2.068 1.487) 3.281 4.763 ( -7.154 -7.154 -4.702) 11.157 4.763 ( -7.154 -7.154 4.702) 11.157 5.052 ( -3.098 -3.098 -7.310) 8.523 5.052 ( -3.098 -3.098 7.310) 8.523 5.238 ( -0.300 -0.300 -2.762) 2.794 5.238 ( -0.300 -0.300 2.762) 2.794 5.351 ( 0.598 0.598 -3.602) 3.700 5.351 ( 0.598 0.598 3.602) 3.700 5.569 ( -3.235 -3.235 -3.199) 5.582 5.569 ( -3.235 -3.235 3.199) 5.582 6.824 ( -2.440 -2.440 -0.265) 3.461 6.824 ( -2.440 -2.440 0.265) 3.461 7.012 ( -1.529 -1.529 -5.916) 6.298 7.012 ( -1.529 -1.529 5.916) 6.298 7.360 ( 3.953 3.953 -24.825) 25.447 7.360 ( 3.953 3.953 24.825) 25.447 7.701 ( 3.600 3.600 -2.764) 5.793 7.701 ( 3.600 3.600 2.764) 5.793 8.151 ( 7.357 7.357 -4.574) 11.366 8.151 ( 7.357 7.357 4.574) 11.366 8.572 ( 6.415 6.415 -5.963) 10.856 8.572 ( 6.415 6.415 5.963) 10.856 8.855 ( -10.554 -10.554 -0.001) 14.926 8.855 ( -10.554 -10.554 0.001) 14.926 9.144 ( 0.845 0.845 -2.791) 3.036 9.144 ( 0.845 0.845 2.791) 3.036 9.336 ( -9.859 -9.859 -3.932) 14.486 9.336 ( -9.859 -9.859 3.932) 14.486 9.704 ( -8.625 -8.625 -3.823) 12.782 9.704 ( -8.625 -8.625 3.823) 12.782 10.018 ( -2.651 -2.651 -12.457) 13.009 10.018 ( -2.651 -2.651 12.457) 13.009 10.396 ( -6.166 -6.166 -8.214) 11.980 10.396 ( -6.166 -6.166 8.214) 11.980 10.767 ( 3.455 3.455 -7.832) 9.231 10.767 ( 3.455 3.455 7.832) 9.231 10.887 ( 3.838 3.838 -2.415) 5.941 10.887 ( 3.838 3.838 2.415) 5.941 11.195 ( 9.500 9.500 -3.173) 13.805 11.195 ( 9.500 9.500 3.173) 13.805 11.575 ( 0.797 0.797 -6.464) 6.561 11.575 ( 0.797 0.797 6.464) 6.561 19.934 ( 0.121 0.121 -1.209) 1.221 19.934 ( 0.121 0.121 1.209) 1.221 19.973 ( 1.187 1.187 -0.187) 1.689 19.973 ( 1.187 1.187 0.187) 1.689 20.486 ( 1.536 1.536 -1.073) 2.423 20.486 ( 1.536 1.536 1.073) 2.423 20.513 ( 2.567 2.567 -2.965) 4.687 20.513 ( 2.567 2.567 2.965) 4.687 20.741 ( 2.056 2.056 -3.279) 4.382 20.741 ( 2.056 2.056 3.279) 4.382 21.694 ( -0.146 -0.146 -1.603) 1.617 21.694 ( -0.146 -0.146 1.603) 1.617 21.775 ( -2.419 -2.419 -3.198) 4.683 21.775 ( -2.419 -2.419 3.198) 4.683 21.898 ( -9.469 -9.469 -4.759) 14.211 21.898 ( -9.469 -9.469 4.759) 14.211 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.29 0.14 -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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 5.204 0.932 -0.000) 5.287 1.197 ( 6.325 -1.268 0.000) 6.450 1.396 ( 8.112 6.474 -0.000) 10.379 1.425 ( 6.160 4.082 0.000) 7.389 1.568 ( -2.993 1.618 0.000) 3.402 1.592 ( 1.320 2.926 -0.000) 3.210 1.804 ( -3.057 2.951 0.000) 4.249 1.835 ( 3.402 1.773 -0.000) 3.837 1.903 ( 5.533 -2.717 0.000) 6.164 1.923 ( 4.089 -1.326 0.000) 4.298 2.115 ( -1.868 3.268 0.000) 3.765 2.135 ( 6.623 4.681 -0.000) 8.111 2.145 ( 3.473 -0.403 0.000) 3.496 2.193 ( 3.857 5.315 0.000) 6.567 2.361 ( 0.728 13.120 0.000) 13.140 2.398 ( 6.276 8.672 -0.000) 10.705 2.511 ( 9.483 -0.255 0.000) 9.487 2.611 ( 11.848 2.344 0.000) 12.078 2.687 ( 0.028 0.676 0.000) 0.677 2.695 ( -1.097 0.446 0.000) 1.184 2.789 ( 0.584 1.174 0.000) 1.311 2.811 ( 1.063 -0.183 0.000) 1.079 2.854 ( 3.053 0.728 0.000) 3.139 2.927 ( 5.672 0.578 0.000) 5.702 2.956 ( -5.323 1.414 -0.000) 5.507 3.010 ( -3.973 -0.934 0.000) 4.082 3.080 ( 5.488 4.075 0.000) 6.835 3.101 ( 6.562 3.819 -0.000) 7.593 3.240 ( -2.827 -4.679 0.000) 5.467 3.254 ( -3.131 -5.117 0.000) 5.999 3.450 ( -4.691 -1.840 0.000) 5.039 3.460 ( -5.687 -0.606 -0.000) 5.719 3.565 ( -4.691 -0.523 0.000) 4.720 3.593 ( -1.265 -1.017 0.000) 1.623 3.616 ( 1.311 -7.782 0.000) 7.892 3.655 ( 4.184 -9.051 0.000) 9.971 3.816 ( -1.659 7.755 0.000) 7.931 3.823 ( -3.515 5.641 -0.000) 6.646 3.862 ( 1.008 0.427 0.000) 1.095 3.937 ( 4.316 -0.330 0.000) 4.329 4.147 ( 3.784 -4.141 0.000) 5.610 4.164 ( -3.492 0.358 0.000) 3.511 4.190 ( -1.031 1.647 -0.000) 1.943 4.205 ( 11.674 -3.866 0.000) 12.297 4.280 ( -4.914 0.554 0.000) 4.945 4.311 ( 6.495 2.954 0.000) 7.135 4.362 ( 3.264 -2.982 0.000) 4.421 4.378 ( 0.784 -5.225 0.000) 5.283 4.531 ( 12.423 9.829 0.000) 15.841 4.540 ( 8.275 5.597 -0.000) 9.990 4.604 ( -2.598 0.232 0.000) 2.608 4.633 ( -6.794 -5.108 0.000) 8.500 5.008 ( -2.731 1.684 -7.533) 8.188 5.008 ( -2.648 1.861 7.533) 8.199 5.164 ( -6.892 8.256 0.000) 10.754 5.254 ( -4.217 6.582 0.000) 7.817 5.287 ( 0.491 -0.285 0.000) 0.568 5.311 ( -4.765 1.710 0.000) 5.062 5.471 ( -2.807 -5.287 0.000) 5.986 5.538 ( -2.639 -3.422 0.000) 4.322 6.753 ( -2.404 0.707 0.000) 2.506 6.762 ( -1.872 0.771 -0.000) 2.025 7.019 ( -4.218 -4.724 0.000) 6.333 7.025 ( -2.642 -5.687 -0.000) 6.271 7.442 ( 11.556 -8.953 0.000) 14.619 7.464 ( 10.607 -9.174 -0.000) 14.024 7.847 ( 11.854 -2.204 0.000) 12.057 7.867 ( 11.909 -2.594 -0.000) 12.188 8.313 ( 9.770 6.656 0.000) 11.822 8.355 ( 10.354 4.774 0.000) 11.402 8.547 ( -16.038 -9.507 0.000) 18.644 8.550 ( -10.594 -5.546 -0.000) 11.958 8.751 ( 5.118 2.422 0.000) 5.663 8.782 ( 2.930 0.511 -0.000) 2.975 8.953 ( -16.327 -6.003 -0.000) 17.395 9.079 ( -7.877 -11.295 0.000) 13.771 9.215 ( -2.495 0.032 -0.000) 2.495 9.216 ( -3.305 -0.334 0.000) 3.322 9.378 ( -19.598 6.802 0.000) 20.745 9.528 ( -9.111 3.092 0.000) 9.621 9.972 ( -0.518 -9.186 -0.000) 9.201 10.012 ( 0.788 -10.650 0.000) 10.679 10.240 ( -8.261 -5.639 0.000) 10.002 10.278 ( -6.771 -6.567 -0.000) 9.432 10.847 ( 4.156 5.027 -0.000) 6.522 10.879 ( 8.047 5.505 0.000) 9.750 10.921 ( 3.129 5.679 0.000) 6.484 11.105 ( 11.691 -0.776 0.000) 11.717 11.259 ( -0.445 10.653 -0.000) 10.662 11.387 ( 7.710 6.305 0.000) 9.959 11.565 ( -2.070 3.336 0.000) 3.927 11.595 ( 0.407 3.450 -0.000) 3.474 19.943 ( 0.816 -0.408 0.000) 0.913 19.945 ( 0.907 -0.499 0.000) 1.035 19.987 ( 0.220 0.334 0.000) 0.400 19.989 ( 0.197 0.233 -0.000) 0.305 20.522 ( 1.918 1.558 -0.000) 2.471 20.525 ( 2.280 1.631 0.000) 2.803 20.552 ( 1.402 2.438 0.000) 2.813 20.575 ( 2.535 2.703 -0.000) 3.705 20.807 ( 5.737 -0.519 0.000) 5.761 20.827 ( 6.648 -0.253 -0.000) 6.653 21.542 ( -15.045 -8.768 -0.000) 17.414 21.544 ( -14.729 -8.654 0.000) 17.084 21.739 ( 0.678 0.570 -0.000) 0.886 21.740 ( 0.667 0.523 0.000) 0.847 21.800 ( -1.587 0.821 0.000) 1.787 21.802 ( -1.627 0.715 -0.000) 1.778 ======================= Grid point 118 (27/30) ======================= q-point: ( 0.43 0.14 -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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 7.246 1.475 0.000) 7.395 1.338 ( 7.489 -0.096 0.000) 7.490 1.411 ( -4.937 2.592 0.000) 5.576 1.465 ( -4.595 2.551 0.000) 5.256 1.581 ( 7.206 3.738 0.000) 8.118 1.717 ( -5.911 3.263 0.000) 6.752 1.732 ( 9.002 5.844 0.000) 10.732 1.852 ( -2.558 4.988 0.000) 5.605 1.997 ( 3.921 -0.164 0.000) 3.924 2.031 ( 6.618 -0.240 0.000) 6.623 2.062 ( -3.000 2.027 0.000) 3.621 2.148 ( -4.226 -0.338 0.000) 4.240 2.258 ( 4.413 4.697 0.000) 6.444 2.299 ( 8.914 2.831 0.000) 9.353 2.340 ( -2.842 5.261 0.000) 5.979 2.436 ( -3.694 4.974 0.000) 6.196 2.645 ( 4.504 0.028 -0.000) 4.504 2.703 ( 3.854 0.758 0.000) 3.928 2.712 ( -0.139 0.357 -0.000) 0.383 2.759 ( 2.196 4.402 0.000) 4.919 2.785 ( 0.526 -0.749 -0.000) 0.915 2.793 ( -0.044 -1.423 0.000) 1.423 2.849 ( -3.534 0.638 -0.000) 3.591 2.868 ( -4.368 0.960 0.000) 4.472 3.030 ( 6.597 -1.267 0.000) 6.718 3.081 ( 6.393 2.514 0.000) 6.870 3.138 ( -2.882 -1.407 0.000) 3.207 3.177 ( -3.836 -1.934 0.000) 4.296 3.229 ( 4.135 2.203 0.000) 4.685 3.237 ( 7.330 4.700 0.000) 8.707 3.347 ( -6.372 0.609 0.000) 6.401 3.373 ( -5.673 2.083 0.000) 6.044 3.516 ( 1.755 -4.475 -0.000) 4.807 3.590 ( -3.928 -6.655 0.000) 7.727 3.592 ( 2.159 -1.186 -0.000) 2.463 3.663 ( -3.462 -2.327 0.000) 4.171 3.842 ( 5.818 1.343 -0.000) 5.971 3.862 ( 5.937 0.099 0.000) 5.938 3.915 ( 3.931 -3.952 -0.000) 5.574 3.976 ( -3.495 -3.709 0.000) 5.096 4.039 ( -7.128 -0.006 0.000) 7.128 4.112 ( -9.837 -6.501 -0.000) 11.791 4.194 ( 5.330 3.031 0.000) 6.132 4.228 ( 3.106 -2.388 0.000) 3.918 4.355 ( -0.077 -7.226 0.000) 7.226 4.385 ( 5.094 -5.051 -0.000) 7.173 4.414 ( 1.263 -2.678 0.000) 2.961 4.438 ( -5.709 -3.248 -0.000) 6.568 4.566 ( 10.025 4.512 0.000) 10.994 4.612 ( 5.844 5.351 0.000) 7.924 4.690 ( 0.888 4.960 0.000) 5.039 4.770 ( 8.417 9.164 0.000) 12.443 4.857 ( -11.503 1.537 0.000) 11.605 4.971 ( -8.373 8.477 0.000) 11.915 4.991 ( 2.607 7.024 -0.000) 7.492 5.113 ( -8.032 7.211 0.000) 10.794 5.324 ( 3.977 -1.388 0.000) 4.212 5.359 ( 5.045 0.583 -0.000) 5.079 5.409 ( -4.075 -2.471 0.000) 4.765 5.461 ( -4.947 0.204 0.000) 4.951 6.757 ( 3.009 0.289 0.000) 3.023 6.781 ( 3.897 0.764 -0.000) 3.972 6.871 ( -8.158 -0.095 0.000) 8.159 6.902 ( -7.680 0.244 -0.000) 7.684 7.776 ( 19.133 -19.951 0.000) 27.643 7.784 ( 19.982 -18.913 -0.000) 27.513 8.078 ( -0.464 -11.118 0.000) 11.128 8.148 ( 7.297 -6.551 0.000) 9.806 8.172 ( -8.158 -18.754 -0.000) 20.452 8.329 ( 0.733 -12.585 -0.000) 12.607 8.504 ( -1.728 -6.203 0.000) 6.439 8.513 ( -0.669 -4.884 0.000) 4.930 8.614 ( -8.197 0.411 0.000) 8.208 8.745 ( -6.558 3.423 0.000) 7.397 8.745 ( -3.863 1.835 -0.000) 4.276 8.872 ( -14.465 -0.275 0.000) 14.467 9.134 ( 3.537 7.003 -0.000) 7.845 9.217 ( -3.356 9.037 -0.000) 9.640 9.231 ( 5.170 6.559 0.000) 8.352 9.366 ( -7.721 8.410 0.000) 11.417 9.994 ( 2.910 -9.061 -0.000) 9.516 10.054 ( 3.550 -9.043 0.000) 9.715 10.089 ( -6.680 -7.421 0.000) 9.985 10.149 ( -6.020 -7.154 -0.000) 9.350 10.924 ( 3.193 5.160 0.000) 6.068 10.957 ( 0.062 5.043 0.000) 5.044 11.047 ( 8.515 7.227 0.000) 11.168 11.192 ( -5.895 9.063 -0.000) 10.812 11.320 ( 9.946 1.580 0.000) 10.070 11.482 ( -6.432 3.365 0.000) 7.259 11.508 ( 4.849 6.134 0.000) 7.820 11.578 ( -2.256 5.440 0.000) 5.890 19.962 ( 1.114 -0.558 -0.000) 1.246 19.965 ( 1.038 -0.551 0.000) 1.176 19.982 ( -0.791 -0.331 0.000) 0.858 19.983 ( -0.641 -0.273 -0.000) 0.697 20.553 ( 1.177 1.620 -0.000) 2.003 20.565 ( -0.006 1.895 0.000) 1.895 20.568 ( 1.958 2.122 0.000) 2.887 20.594 ( -0.453 2.829 -0.000) 2.865 20.977 ( 11.436 -3.452 0.000) 11.946 21.000 ( 11.009 -2.641 -0.000) 11.322 21.239 ( -14.992 -5.912 -0.000) 16.116 21.250 ( -14.368 -5.512 0.000) 15.389 21.758 ( 1.060 0.895 -0.000) 1.387 21.759 ( 1.012 0.883 0.000) 1.343 21.778 ( -0.972 0.921 0.000) 1.339 21.779 ( -1.052 0.934 -0.000) 1.407 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.29 0.29 -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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 5.886 5.886 -0.808) 8.363 1.231 ( 5.886 5.886 0.808) 8.363 1.532 ( 5.186 5.186 -6.090) 9.533 1.532 ( 5.186 5.186 6.090) 9.533 1.635 ( 3.945 3.945 -8.383) 10.070 1.635 ( 3.945 3.945 8.383) 10.070 1.873 ( 1.385 1.385 -0.557) 2.037 1.873 ( 1.385 1.385 0.557) 2.037 1.908 ( 2.826 2.826 -3.248) 5.150 1.908 ( 2.826 2.826 3.248) 5.150 2.133 ( -0.739 -0.739 -2.723) 2.916 2.133 ( -0.739 -0.739 2.723) 2.916 2.273 ( 5.449 5.449 -5.638) 9.549 2.273 ( 5.449 5.449 5.638) 9.549 2.566 ( 5.245 5.245 -2.943) 7.980 2.566 ( 5.245 5.245 2.943) 7.980 2.600 ( 0.409 0.409 -3.183) 3.235 2.600 ( 0.409 0.409 3.183) 3.235 2.681 ( 2.143 2.143 -6.151) 6.857 2.681 ( 2.143 2.143 6.151) 6.857 2.789 ( -0.954 -0.954 -10.202) 10.291 2.789 ( -0.954 -0.954 10.202) 10.291 2.907 ( -0.119 -0.119 -8.456) 8.458 2.907 ( -0.119 -0.119 8.456) 8.458 3.020 ( 3.125 3.125 -2.709) 5.184 3.020 ( 3.125 3.125 2.709) 5.184 3.177 ( -0.840 -0.840 -2.402) 2.680 3.177 ( -0.840 -0.840 2.402) 2.680 3.199 ( 5.011 5.011 -4.979) 8.661 3.199 ( 5.011 5.011 4.979) 8.661 3.443 ( -3.120 -3.120 -0.938) 4.512 3.443 ( -3.120 -3.120 0.938) 4.512 3.495 ( -1.205 -1.205 -0.530) 1.785 3.495 ( -1.205 -1.205 0.530) 1.785 3.560 ( -0.815 -0.815 -1.644) 2.008 3.560 ( -0.815 -0.815 1.644) 2.008 3.882 ( -1.980 -1.980 -1.801) 3.329 3.882 ( -1.980 -1.980 1.801) 3.329 3.903 ( 0.290 0.290 -2.654) 2.685 3.903 ( 0.290 0.290 2.654) 2.685 4.129 ( 0.957 0.957 -0.020) 1.353 4.129 ( 0.957 0.957 0.020) 1.353 4.189 ( -5.593 -5.593 -6.678) 10.352 4.189 ( -5.593 -5.593 6.678) 10.352 4.208 ( -2.248 -2.248 -1.207) 3.401 4.208 ( -2.248 -2.248 1.207) 3.401 4.366 ( 2.064 2.064 -4.608) 5.455 4.366 ( 2.064 2.064 4.608) 5.455 4.603 ( 2.369 2.369 -1.353) 3.614 4.603 ( 2.369 2.369 1.353) 3.614 4.731 ( 9.261 9.261 -1.392) 13.171 4.731 ( 9.261 9.261 1.392) 13.171 5.052 ( 0.874 0.874 -6.342) 6.461 5.052 ( 0.874 0.874 6.342) 6.461 5.259 ( 2.029 2.029 -3.568) 4.579 5.259 ( 2.029 2.029 3.568) 4.579 5.342 ( -5.186 -5.186 -3.363) 8.068 5.342 ( -5.186 -5.186 3.363) 8.068 5.407 ( -0.158 -0.158 -1.606) 1.622 5.407 ( -0.158 -0.158 1.606) 1.622 6.770 ( -0.043 -0.043 -7.405) 7.405 6.770 ( -0.043 -0.043 7.405) 7.405 6.920 ( -2.955 -2.955 -12.458) 13.140 6.920 ( -2.955 -2.955 12.458) 13.140 7.375 ( 0.139 0.139 -31.672) 31.672 7.375 ( 0.139 0.139 31.672) 31.672 7.841 ( 2.730 2.730 -5.734) 6.913 7.841 ( 2.730 2.730 5.734) 6.913 8.213 ( -18.741 -18.741 -12.513) 29.309 8.213 ( -18.741 -18.741 12.513) 29.309 8.436 ( 1.053 1.053 -1.728) 2.282 8.436 ( 1.053 1.053 1.728) 2.282 8.776 ( -10.838 -10.838 -3.524) 15.727 8.776 ( -10.838 -10.838 3.524) 15.727 8.895 ( 1.434 1.434 -4.513) 4.948 8.895 ( 1.434 1.434 4.513) 4.948 9.225 ( 3.193 3.193 -8.564) 9.681 9.225 ( 3.193 3.193 8.564) 9.681 9.511 ( -0.595 -0.595 -0.391) 0.927 9.511 ( -0.595 -0.595 0.391) 0.927 9.826 ( -4.482 -4.482 -7.192) 9.587 9.826 ( -4.482 -4.482 7.192) 9.587 10.109 ( -8.463 -8.463 -7.869) 14.323 10.109 ( -8.463 -8.463 7.869) 14.323 10.990 ( 7.566 7.566 -6.671) 12.609 10.990 ( 7.566 7.566 6.671) 12.609 11.125 ( 7.160 7.160 -0.303) 10.130 11.125 ( 7.160 7.160 0.303) 10.130 11.444 ( 3.662 3.662 -9.908) 11.180 11.444 ( 3.662 3.662 9.908) 11.180 11.632 ( 0.978 0.978 -11.771) 11.852 11.632 ( 0.978 0.978 11.771) 11.852 19.942 ( 0.276 0.276 -2.396) 2.427 19.942 ( 0.276 0.276 2.396) 2.427 19.987 ( -0.438 -0.438 -2.652) 2.723 19.987 ( -0.438 -0.438 2.652) 2.723 20.564 ( 2.403 2.403 -3.256) 4.706 20.564 ( 2.403 2.403 3.256) 4.706 20.623 ( 2.811 2.811 -6.463) 7.588 20.623 ( 2.811 2.811 6.463) 7.588 20.824 ( 1.847 1.847 -4.115) 4.874 20.824 ( 1.847 1.847 4.115) 4.874 21.335 ( -11.769 -11.769 -4.206) 17.167 21.335 ( -11.769 -11.769 4.206) 17.167 21.757 ( 1.055 1.055 -2.252) 2.702 21.757 ( 1.055 1.055 2.252) 2.702 21.804 ( -0.363 -0.363 -4.273) 4.304 21.804 ( -0.363 -0.363 4.273) 4.304 ======================= Grid point 132 (29/30) ======================= q-point: ( 0.43 0.29 -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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 8.265 7.176 0.000) 10.945 1.386 ( 8.658 5.782 -0.000) 10.411 1.513 ( -5.032 7.296 0.000) 8.863 1.539 ( -5.999 5.859 -0.000) 8.386 1.705 ( 6.752 6.842 0.000) 9.613 1.821 ( -4.416 5.458 0.000) 7.020 1.824 ( 9.764 2.700 -0.000) 10.130 1.943 ( -1.477 2.624 -0.000) 3.011 1.975 ( 6.953 -2.855 -0.000) 7.517 1.998 ( 5.307 0.386 0.000) 5.321 2.088 ( -3.563 -0.008 0.000) 3.563 2.092 ( -4.075 -2.818 -0.000) 4.954 2.374 ( 6.149 4.400 0.000) 7.561 2.377 ( 3.525 5.011 -0.000) 6.127 2.463 ( -6.265 3.488 0.000) 7.170 2.495 ( -6.175 0.220 -0.000) 6.179 2.677 ( 3.027 2.462 0.000) 3.902 2.703 ( 0.564 0.735 -0.000) 0.927 2.705 ( 5.175 -0.414 -0.000) 5.191 2.760 ( 0.328 -1.522 -0.000) 1.557 2.780 ( 1.799 0.120 0.000) 1.803 2.817 ( 2.679 0.093 0.000) 2.681 2.857 ( -4.492 0.125 0.000) 4.493 2.881 ( -2.436 0.254 -0.000) 2.449 3.050 ( 2.843 3.692 0.000) 4.660 3.119 ( 3.535 0.156 -0.000) 3.538 3.126 ( -3.986 1.036 0.000) 4.119 3.156 ( -0.942 0.205 0.000) 0.964 3.284 ( 3.912 3.027 0.000) 4.947 3.316 ( 5.356 2.606 -0.000) 5.956 3.357 ( -3.236 0.909 0.000) 3.361 3.410 ( -4.045 1.091 0.000) 4.190 3.461 ( 3.397 -0.282 0.000) 3.408 3.535 ( -2.046 2.568 -0.000) 3.283 3.578 ( 3.142 -1.365 0.000) 3.426 3.606 ( 2.404 -2.325 -0.000) 3.344 3.806 ( -0.337 -2.838 0.000) 2.858 3.846 ( -1.308 -1.907 -0.000) 2.313 3.879 ( -3.329 -5.238 0.000) 6.206 3.882 ( -3.649 -4.384 -0.000) 5.704 4.013 ( -2.016 2.022 0.000) 2.855 4.098 ( -6.350 2.423 0.000) 6.796 4.136 ( 2.040 -3.462 0.000) 4.019 4.173 ( -0.730 -8.390 0.000) 8.422 4.246 ( 5.760 -0.529 -0.000) 5.784 4.275 ( 5.964 -5.421 0.000) 8.059 4.357 ( -2.222 -3.193 0.000) 3.890 4.375 ( -4.243 -3.716 -0.000) 5.641 4.684 ( 8.816 7.356 0.000) 11.482 4.714 ( 6.580 5.165 0.000) 8.365 4.804 ( -1.294 6.794 0.000) 6.916 4.905 ( -7.388 3.808 0.000) 8.312 4.961 ( 6.355 7.238 0.000) 9.632 5.093 ( 3.380 1.951 0.000) 3.902 5.156 ( -9.801 5.552 0.000) 11.265 5.197 ( -6.870 0.393 0.000) 6.882 5.309 ( 3.769 1.300 0.000) 3.987 5.369 ( 6.245 0.596 -0.000) 6.273 5.375 ( -2.273 0.639 0.000) 2.361 5.452 ( -1.318 -0.911 0.000) 1.602 6.777 ( 2.426 1.580 -0.000) 2.896 6.792 ( 2.936 0.368 0.000) 2.959 6.860 ( -4.816 -1.646 0.000) 5.089 6.870 ( -3.660 -3.298 -0.000) 4.927 7.486 ( 12.738 -9.301 0.001) 15.773 7.487 ( 11.287 -8.224 -0.001) 13.965 7.800 ( -16.204 -14.890 0.000) 22.007 7.802 ( -19.683 -15.673 -0.000) 25.161 7.994 ( 12.653 -8.716 0.000) 15.364 8.061 ( 10.005 -12.827 -0.000) 16.267 8.292 ( -15.487 -13.074 -0.000) 20.268 8.320 ( -13.021 -13.696 0.000) 18.897 8.670 ( 3.858 3.522 0.000) 5.224 8.728 ( 4.436 -0.756 0.000) 4.500 8.797 ( -7.346 1.375 0.000) 7.474 8.855 ( -6.599 -2.294 0.000) 6.986 9.312 ( 5.616 9.392 -0.000) 10.943 9.362 ( 7.675 6.339 -0.000) 9.954 9.409 ( -4.622 8.949 0.000) 10.072 9.489 ( -4.804 4.328 0.000) 6.466 9.820 ( 3.253 -7.953 -0.000) 8.592 9.846 ( 4.751 -10.316 0.000) 11.358 9.933 ( -7.932 -8.081 0.000) 11.323 9.966 ( -7.061 -10.219 -0.000) 12.421 11.090 ( 4.237 10.898 0.000) 11.693 11.142 ( -0.814 11.922 0.000) 11.950 11.186 ( 9.760 6.937 0.000) 11.974 11.321 ( 1.104 4.736 0.000) 4.863 11.409 ( 3.482 5.697 -0.000) 6.677 11.559 ( -6.709 3.167 0.000) 7.419 11.572 ( 5.208 -0.027 0.000) 5.208 11.641 ( -1.671 0.196 -0.000) 1.682 19.953 ( 0.875 -0.322 0.000) 0.933 19.955 ( 0.890 -0.427 0.000) 0.987 19.972 ( -0.976 -0.638 0.000) 1.166 19.973 ( -0.905 -0.665 -0.000) 1.123 20.603 ( 1.773 3.411 -0.000) 3.844 20.619 ( 2.811 2.971 0.000) 4.090 20.629 ( -0.739 4.413 0.000) 4.475 20.660 ( -0.731 3.633 -0.000) 3.705 20.904 ( 7.815 -3.508 0.000) 8.566 20.931 ( 7.730 -4.054 -0.000) 8.728 21.101 ( -11.584 -7.651 -0.000) 13.883 21.114 ( -10.701 -7.943 0.000) 13.327 21.776 ( 0.890 0.823 -3.163) 3.387 21.776 ( 0.890 0.823 3.163) 3.387 21.792 ( -0.723 0.427 0.000) 0.840 21.793 ( -0.739 0.388 -0.000) 0.835 ======================= Grid point 146 (30/30) ======================= q-point: ( 0.43 0.43 -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 6.24e-05 6.24e-05 6.24e-05 6.24e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 8.614 8.614 -11.858) 17.001 1.539 ( 8.614 8.614 11.858) 17.001 1.641 ( 1.512 1.512 -14.140) 14.301 1.641 ( 1.512 1.512 14.140) 14.301 1.802 ( 1.686 1.686 -7.881) 8.234 1.802 ( 1.686 1.686 7.881) 8.234 1.880 ( -2.834 -2.834 -11.009) 11.716 1.880 ( -2.834 -2.834 11.009) 11.716 2.029 ( 2.805 2.805 -3.277) 5.146 2.029 ( 2.805 2.805 3.277) 5.146 2.066 ( -1.006 -1.006 -3.456) 3.737 2.066 ( -1.006 -1.006 3.456) 3.737 2.436 ( 1.400 1.400 -2.471) 3.167 2.436 ( 1.400 1.400 2.471) 3.167 2.463 ( -1.753 -1.753 -3.074) 3.949 2.463 ( -1.753 -1.753 3.074) 3.949 2.695 ( 1.393 1.393 -3.728) 4.217 2.695 ( 1.393 1.393 3.728) 4.217 2.745 ( -1.952 -1.952 -5.937) 6.548 2.745 ( -1.952 -1.952 5.937) 6.548 2.803 ( 2.371 2.371 -20.411) 20.685 2.803 ( 2.371 2.371 20.411) 20.685 2.854 ( -1.924 -1.924 -17.092) 17.307 2.854 ( -1.924 -1.924 17.092) 17.307 3.126 ( 2.021 2.021 -3.564) 4.568 3.126 ( 2.021 2.021 3.564) 4.568 3.151 ( -0.341 -0.341 -1.411) 1.491 3.151 ( -0.341 -0.341 1.411) 1.491 3.358 ( 2.715 2.715 -4.865) 6.197 3.358 ( 2.715 2.715 4.865) 6.197 3.386 ( -0.061 -0.061 -5.028) 5.029 3.386 ( -0.061 -0.061 5.028) 5.029 3.551 ( 3.626 3.626 -3.042) 5.962 3.551 ( 3.626 3.626 3.042) 5.962 3.599 ( 0.977 0.977 -2.557) 2.907 3.599 ( 0.977 0.977 2.557) 2.907 3.751 ( -3.670 -3.670 -6.101) 8.010 3.751 ( -3.670 -3.670 6.101) 8.010 3.781 ( -5.089 -5.089 -2.518) 7.625 3.781 ( -5.089 -5.089 2.518) 7.625 4.082 ( 1.601 1.601 -0.577) 2.336 4.082 ( 1.601 1.601 0.577) 2.336 4.117 ( -0.847 -0.847 -0.454) 1.280 4.117 ( -0.847 -0.847 0.454) 1.280 4.230 ( 1.232 1.232 -2.902) 3.385 4.230 ( 1.232 1.232 2.902) 3.385 4.293 ( -3.919 -3.919 -2.273) 5.991 4.293 ( -3.919 -3.919 2.273) 5.991 4.835 ( 7.742 7.742 -1.356) 11.032 4.835 ( 7.742 7.742 1.356) 11.032 4.954 ( 2.094 2.094 -0.796) 3.067 4.954 ( 2.094 2.094 0.796) 3.067 5.023 ( -1.349 -1.349 -0.178) 1.916 5.023 ( -1.349 -1.349 0.178) 1.916 5.129 ( -5.976 -5.976 -0.969) 8.507 5.129 ( -5.976 -5.976 0.969) 8.507 5.397 ( 3.663 3.663 -4.311) 6.740 5.397 ( 3.663 3.663 4.311) 6.740 5.433 ( 0.378 0.378 -4.375) 4.408 5.433 ( 0.378 0.378 4.375) 4.408 6.797 ( 0.235 0.235 -15.774) 15.777 6.797 ( 0.235 0.235 15.774) 15.777 6.815 ( -1.860 -1.860 -15.722) 15.941 6.815 ( -1.860 -1.860 15.722) 15.941 7.439 ( 3.008 3.008 -30.204) 30.502 7.439 ( 3.008 3.008 30.204) 30.502 7.567 ( -9.192 -9.192 -27.623) 30.529 7.567 ( -9.192 -9.192 27.623) 30.529 7.905 ( 0.401 0.401 -6.908) 6.932 7.905 ( 0.401 0.401 6.908) 6.932 8.044 ( -11.995 -11.995 -1.543) 17.034 8.044 ( -11.995 -11.995 1.543) 17.034 8.740 ( 2.650 2.650 -0.146) 3.751 8.740 ( 2.650 2.650 0.146) 3.751 8.793 ( -2.541 -2.541 -0.418) 3.617 8.793 ( -2.541 -2.541 0.418) 3.617 9.470 ( 5.580 5.580 -5.679) 9.722 9.470 ( 5.580 5.580 5.679) 9.722 9.532 ( 0.702 0.702 -7.237) 7.304 9.532 ( 0.702 0.702 7.237) 7.304 9.715 ( -1.372 -1.372 -5.142) 5.496 9.715 ( -1.372 -1.372 5.142) 5.496 9.787 ( -6.991 -6.991 -6.562) 11.867 9.787 ( -6.991 -6.991 6.562) 11.867 11.307 ( 7.727 7.727 -5.035) 12.032 11.307 ( 7.727 7.727 5.035) 12.032 11.367 ( 4.348 4.348 -0.625) 6.181 11.367 ( 4.348 4.348 0.625) 6.181 11.513 ( 0.075 0.075 -13.529) 13.529 11.513 ( 0.075 0.075 13.529) 13.529 11.578 ( -3.858 -3.858 -12.169) 13.336 11.578 ( -3.858 -3.858 12.169) 13.336 19.952 ( 0.166 0.166 -3.269) 3.277 19.952 ( 0.166 0.166 3.269) 3.277 19.960 ( -0.605 -0.605 -3.397) 3.503 19.960 ( -0.605 -0.605 3.397) 3.503 20.678 ( 3.351 3.351 -6.271) 7.860 20.678 ( 3.351 3.351 6.271) 7.860 20.710 ( 1.342 1.342 -8.521) 8.730 20.710 ( 1.342 1.342 8.521) 8.730 20.872 ( 0.593 0.593 -3.523) 3.622 20.872 ( 0.593 0.593 3.523) 3.622 20.959 ( -6.922 -6.922 -1.687) 9.933 20.959 ( -6.922 -6.922 1.687) 9.933 21.789 ( 0.445 0.445 -3.691) 3.744 21.789 ( 0.445 0.445 3.691) 3.744 21.794 ( -0.129 -0.129 -3.937) 3.941 21.794 ( -0.129 -0.129 3.937) 3.941 =================== 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 3/21168 10.0 355.458 355.458 302.385 -0.000 -0.000 0.000 3/21168 20.0 51.137 51.137 47.123 -0.000 -0.000 0.000 3/21168 30.0 18.096 18.096 16.595 -0.000 -0.000 0.000 3/21168 40.0 9.816 9.816 8.934 -0.000 -0.000 0.000 3/21168 50.0 6.593 6.593 5.936 -0.000 -0.000 0.000 3/21168 60.0 4.968 4.968 4.425 -0.000 -0.000 0.000 3/21168 70.0 4.009 4.009 3.537 -0.000 -0.000 0.000 3/21168 80.0 3.380 3.380 2.960 -0.000 -0.000 0.000 3/21168 90.0 2.937 2.937 2.557 -0.000 -0.000 0.000 3/21168 100.0 2.607 2.607 2.260 0.000 -0.000 0.000 3/21168 110.0 2.352 2.352 2.032 0.000 -0.000 0.000 3/21168 120.0 2.147 2.147 1.851 0.000 -0.000 0.000 3/21168 130.0 1.980 1.980 1.703 -0.000 -0.000 0.000 3/21168 140.0 1.839 1.839 1.579 -0.000 -0.000 0.000 3/21168 150.0 1.719 1.719 1.474 -0.000 -0.000 0.000 3/21168 160.0 1.616 1.616 1.383 -0.000 -0.000 0.000 3/21168 170.0 1.525 1.525 1.304 -0.000 -0.000 0.000 3/21168 180.0 1.446 1.446 1.234 -0.000 -0.000 0.000 3/21168 190.0 1.375 1.375 1.172 -0.000 -0.000 0.000 3/21168 200.0 1.311 1.311 1.116 -0.000 -0.000 0.000 3/21168 210.0 1.254 1.254 1.065 -0.000 -0.000 0.000 3/21168 220.0 1.201 1.201 1.019 -0.000 -0.000 0.000 3/21168 230.0 1.154 1.154 0.978 -0.000 -0.000 0.000 3/21168 240.0 1.110 1.110 0.939 -0.000 -0.000 0.000 3/21168 250.0 1.070 1.070 0.904 -0.000 -0.000 0.000 3/21168 260.0 1.032 1.032 0.871 -0.000 -0.000 0.000 3/21168 270.0 0.998 0.998 0.841 -0.000 -0.000 0.000 3/21168 280.0 0.965 0.965 0.812 -0.000 -0.000 0.000 3/21168 290.0 0.935 0.935 0.786 -0.000 -0.000 0.000 3/21168 300.0 0.907 0.907 0.761 -0.000 -0.000 0.000 3/21168 310.0 0.881 0.881 0.738 -0.000 -0.000 0.000 3/21168 320.0 0.856 0.856 0.716 -0.000 -0.000 0.000 3/21168 330.0 0.832 0.832 0.696 -0.000 -0.000 0.000 3/21168 340.0 0.810 0.810 0.676 -0.000 -0.000 0.000 3/21168 350.0 0.789 0.789 0.658 -0.000 -0.000 0.000 3/21168 360.0 0.769 0.769 0.641 -0.000 -0.000 0.000 3/21168 370.0 0.750 0.750 0.624 -0.000 -0.000 0.000 3/21168 380.0 0.732 0.732 0.609 -0.000 -0.000 0.000 3/21168 390.0 0.715 0.715 0.594 -0.000 -0.000 0.000 3/21168 400.0 0.698 0.698 0.580 -0.000 -0.000 0.000 3/21168 410.0 0.683 0.683 0.566 -0.000 -0.000 0.000 3/21168 420.0 0.668 0.668 0.554 -0.000 -0.000 0.000 3/21168 430.0 0.653 0.653 0.541 -0.000 -0.000 0.000 3/21168 440.0 0.640 0.640 0.530 0.000 -0.000 0.000 3/21168 450.0 0.627 0.627 0.518 0.000 -0.000 0.000 3/21168 460.0 0.614 0.614 0.508 0.000 -0.000 0.000 3/21168 470.0 0.602 0.602 0.497 0.000 -0.000 0.000 3/21168 480.0 0.590 0.590 0.487 0.000 -0.000 0.000 3/21168 490.0 0.579 0.579 0.478 0.000 -0.000 0.000 3/21168 500.0 0.568 0.568 0.469 0.000 -0.000 0.000 3/21168 510.0 0.558 0.558 0.460 0.000 -0.000 0.000 3/21168 520.0 0.548 0.548 0.451 0.000 -0.000 0.000 3/21168 530.0 0.538 0.538 0.443 0.000 -0.000 0.000 3/21168 540.0 0.529 0.529 0.435 0.000 -0.000 0.000 3/21168 550.0 0.520 0.520 0.428 0.000 -0.000 0.000 3/21168 560.0 0.511 0.511 0.420 0.000 -0.000 0.000 3/21168 570.0 0.503 0.503 0.413 0.000 -0.000 0.000 3/21168 580.0 0.494 0.494 0.406 0.000 -0.000 0.000 3/21168 590.0 0.486 0.486 0.399 0.000 -0.000 0.000 3/21168 600.0 0.479 0.479 0.393 0.000 -0.000 0.000 3/21168 610.0 0.471 0.471 0.387 0.000 -0.000 0.000 3/21168 620.0 0.464 0.464 0.381 0.000 -0.000 0.000 3/21168 630.0 0.457 0.457 0.375 0.000 -0.000 0.000 3/21168 640.0 0.450 0.450 0.369 0.000 -0.000 0.000 3/21168 650.0 0.444 0.444 0.364 0.000 -0.000 0.000 3/21168 660.0 0.437 0.437 0.358 0.000 -0.000 0.000 3/21168 670.0 0.431 0.431 0.353 0.000 -0.000 0.000 3/21168 680.0 0.425 0.425 0.348 0.000 -0.000 0.000 3/21168 690.0 0.419 0.419 0.343 0.000 -0.000 0.000 3/21168 700.0 0.413 0.413 0.338 0.000 -0.000 0.000 3/21168 710.0 0.408 0.408 0.334 0.000 -0.000 0.000 3/21168 720.0 0.403 0.403 0.329 0.000 -0.000 0.000 3/21168 730.0 0.397 0.397 0.325 0.000 -0.000 0.000 3/21168 740.0 0.392 0.392 0.321 0.000 -0.000 0.000 3/21168 750.0 0.387 0.387 0.316 0.000 -0.000 0.000 3/21168 760.0 0.382 0.382 0.312 0.000 -0.000 0.000 3/21168 770.0 0.377 0.377 0.308 0.000 -0.000 0.000 3/21168 780.0 0.373 0.373 0.304 0.000 -0.000 0.000 3/21168 790.0 0.368 0.368 0.301 0.000 -0.000 0.000 3/21168 800.0 0.364 0.364 0.297 0.000 -0.000 0.000 3/21168 810.0 0.359 0.359 0.293 0.000 -0.000 0.000 3/21168 820.0 0.355 0.355 0.290 0.000 -0.000 0.000 3/21168 830.0 0.351 0.351 0.287 0.000 -0.000 0.000 3/21168 840.0 0.347 0.347 0.283 0.000 -0.000 0.000 3/21168 850.0 0.343 0.343 0.280 0.000 -0.000 0.000 3/21168 860.0 0.339 0.339 0.277 0.000 -0.000 0.000 3/21168 870.0 0.335 0.335 0.274 0.000 -0.000 0.000 3/21168 880.0 0.332 0.332 0.271 0.000 -0.000 0.000 3/21168 890.0 0.328 0.328 0.268 0.000 -0.000 0.000 3/21168 900.0 0.325 0.325 0.265 0.000 -0.000 0.000 3/21168 910.0 0.321 0.321 0.262 0.000 -0.000 0.000 3/21168 920.0 0.318 0.318 0.259 0.000 -0.000 0.000 3/21168 930.0 0.314 0.314 0.256 0.000 -0.000 0.000 3/21168 940.0 0.311 0.311 0.254 0.000 -0.000 0.000 3/21168 950.0 0.308 0.308 0.251 0.000 -0.000 0.000 3/21168 960.0 0.305 0.305 0.248 0.000 -0.000 0.000 3/21168 970.0 0.302 0.302 0.246 0.000 -0.000 0.000 3/21168 980.0 0.299 0.299 0.243 0.000 -0.000 0.000 3/21168 990.0 0.296 0.296 0.241 0.000 -0.000 0.000 3/21168 1000.0 0.293 0.293 0.239 0.000 -0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m774.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:40:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|