----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:41:49]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.680037480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.680037480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.319638670000000 Atomic positions (fractional): *1 O 0.69759517960056 0.69759517960056 0.67124779015484 15.999 2 O 0.30240482039944 0.30240482039944 0.67124779015484 15.999 3 O 0.69759517960056 0.69759517960056 0.32875220984516 15.999 4 O 0.19759517960056 0.80240482039944 0.17124779015484 15.999 5 O 0.80240482039944 0.19759517960056 0.17124779015484 15.999 6 O 0.80240482039944 0.19759517960056 0.82875220984516 15.999 *7 O 0.30942291726604 0.30942291726604 0.00000000000000 15.999 8 O 0.19057708273396 0.80942291726604 0.50000000000000 15.999 9 O 0.80942291726604 0.19057708273396 0.50000000000000 15.999 10 O 0.69057708273396 0.69057708273396 0.00000000000000 15.999 11 O 0.30240482039944 0.30240482039944 0.32875220984516 15.999 12 O 0.19759517960056 0.80240482039944 0.82875220984516 15.999 *13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 14 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 *15 Sb 0.50000000000000 0.50000000000000 0.83253592470531 121.760 16 Sb 0.00000000000000 0.00000000000000 0.33253592470531 121.760 17 Sb 0.50000000000000 0.50000000000000 0.16746407529470 121.760 18 Sb 0.00000000000000 0.00000000000000 0.66746407529469 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.680037480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.680037480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.319638670000000 Atomic positions (fractional): *1 O 0.69759517960056 0.69759517960056 0.67124779015484 15.999 > 1 2 O 0.30240482039944 0.30240482039944 0.67124779015484 15.999 > 2 3 O 0.69759517960056 0.69759517960056 0.32875220984516 15.999 > 3 4 O 0.19759517960056 0.80240482039944 0.17124779015484 15.999 > 4 5 O 0.80240482039944 0.19759517960056 0.17124779015484 15.999 > 5 6 O 0.80240482039944 0.19759517960056 0.82875220984516 15.999 > 6 *7 O 0.30942291726604 0.30942291726604 0.00000000000000 15.999 > 7 8 O 0.19057708273396 0.80942291726604 0.50000000000000 15.999 > 8 9 O 0.80942291726604 0.19057708273396 0.50000000000000 15.999 > 9 10 O 0.69057708273396 0.69057708273396 0.00000000000000 15.999 > 10 11 O 0.30240482039944 0.30240482039944 0.32875220984516 15.999 > 11 12 O 0.19759517960056 0.80240482039944 0.82875220984516 15.999 > 12 *13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 13 14 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 14 *15 Sb 0.50000000000000 0.50000000000000 0.83253592470531 121.760 > 15 16 Sb 0.00000000000000 0.00000000000000 0.33253592470531 121.760 > 16 17 Sb 0.50000000000000 0.50000000000000 0.16746407529470 121.760 > 17 18 Sb 0.00000000000000 0.00000000000000 0.66746407529469 121.760 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.360074960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.360074960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.639277340000000 Atomic positions (fractional): *1 O 0.34879758980028 0.34879758980028 0.33562389507742 15.999 > 1 2 O 0.84879758980028 0.34879758980028 0.33562389507742 15.999 > 1 3 O 0.34879758980028 0.84879758980028 0.33562389507742 15.999 > 1 4 O 0.84879758980028 0.84879758980028 0.33562389507742 15.999 > 1 5 O 0.34879758980028 0.34879758980028 0.83562389507742 15.999 > 1 6 O 0.84879758980028 0.34879758980028 0.83562389507742 15.999 > 1 7 O 0.34879758980028 0.84879758980028 0.83562389507742 15.999 > 1 8 O 0.84879758980028 0.84879758980028 0.83562389507742 15.999 > 1 9 O 0.15120241019972 0.15120241019972 0.33562389507742 15.999 > 2 10 O 0.65120241019972 0.15120241019972 0.33562389507742 15.999 > 2 11 O 0.15120241019972 0.65120241019972 0.33562389507742 15.999 > 2 12 O 0.65120241019972 0.65120241019972 0.33562389507742 15.999 > 2 13 O 0.15120241019972 0.15120241019972 0.83562389507742 15.999 > 2 14 O 0.65120241019972 0.15120241019972 0.83562389507742 15.999 > 2 15 O 0.15120241019972 0.65120241019972 0.83562389507742 15.999 > 2 16 O 0.65120241019972 0.65120241019972 0.83562389507742 15.999 > 2 17 O 0.34879758980028 0.34879758980028 0.16437610492258 15.999 > 3 18 O 0.84879758980028 0.34879758980028 0.16437610492258 15.999 > 3 19 O 0.34879758980028 0.84879758980028 0.16437610492258 15.999 > 3 20 O 0.84879758980028 0.84879758980028 0.16437610492258 15.999 > 3 21 O 0.34879758980028 0.34879758980028 0.66437610492258 15.999 > 3 22 O 0.84879758980028 0.34879758980028 0.66437610492258 15.999 > 3 23 O 0.34879758980028 0.84879758980028 0.66437610492258 15.999 > 3 24 O 0.84879758980028 0.84879758980028 0.66437610492258 15.999 > 3 25 O 0.09879758980028 0.40120241019972 0.08562389507742 15.999 > 4 26 O 0.59879758980028 0.40120241019972 0.08562389507742 15.999 > 4 27 O 0.09879758980028 0.90120241019972 0.08562389507742 15.999 > 4 28 O 0.59879758980028 0.90120241019972 0.08562389507742 15.999 > 4 29 O 0.09879758980028 0.40120241019972 0.58562389507742 15.999 > 4 30 O 0.59879758980028 0.40120241019972 0.58562389507742 15.999 > 4 31 O 0.09879758980028 0.90120241019972 0.58562389507742 15.999 > 4 32 O 0.59879758980028 0.90120241019972 0.58562389507742 15.999 > 4 33 O 0.40120241019972 0.09879758980028 0.08562389507742 15.999 > 5 34 O 0.90120241019972 0.09879758980028 0.08562389507742 15.999 > 5 35 O 0.40120241019972 0.59879758980028 0.08562389507742 15.999 > 5 36 O 0.90120241019972 0.59879758980028 0.08562389507742 15.999 > 5 37 O 0.40120241019972 0.09879758980028 0.58562389507742 15.999 > 5 38 O 0.90120241019972 0.09879758980028 0.58562389507742 15.999 > 5 39 O 0.40120241019972 0.59879758980028 0.58562389507742 15.999 > 5 40 O 0.90120241019972 0.59879758980028 0.58562389507742 15.999 > 5 41 O 0.40120241019972 0.09879758980028 0.41437610492258 15.999 > 6 42 O 0.90120241019972 0.09879758980028 0.41437610492258 15.999 > 6 43 O 0.40120241019972 0.59879758980028 0.41437610492258 15.999 > 6 44 O 0.90120241019972 0.59879758980028 0.41437610492258 15.999 > 6 45 O 0.40120241019972 0.09879758980028 0.91437610492258 15.999 > 6 46 O 0.90120241019972 0.09879758980028 0.91437610492258 15.999 > 6 47 O 0.40120241019972 0.59879758980028 0.91437610492258 15.999 > 6 48 O 0.90120241019972 0.59879758980028 0.91437610492258 15.999 > 6 *49 O 0.15471145863302 0.15471145863302 0.00000000000000 15.999 > 7 50 O 0.65471145863302 0.15471145863302 0.00000000000000 15.999 > 7 51 O 0.15471145863302 0.65471145863302 0.00000000000000 15.999 > 7 52 O 0.65471145863302 0.65471145863302 0.00000000000000 15.999 > 7 53 O 0.15471145863302 0.15471145863302 0.50000000000000 15.999 > 7 54 O 0.65471145863302 0.15471145863302 0.50000000000000 15.999 > 7 55 O 0.15471145863302 0.65471145863302 0.50000000000000 15.999 > 7 56 O 0.65471145863302 0.65471145863302 0.50000000000000 15.999 > 7 57 O 0.09528854136698 0.40471145863302 0.25000000000000 15.999 > 8 58 O 0.59528854136698 0.40471145863302 0.25000000000000 15.999 > 8 59 O 0.09528854136698 0.90471145863302 0.25000000000000 15.999 > 8 60 O 0.59528854136698 0.90471145863302 0.25000000000000 15.999 > 8 61 O 0.09528854136698 0.40471145863302 0.75000000000000 15.999 > 8 62 O 0.59528854136698 0.40471145863302 0.75000000000000 15.999 > 8 63 O 0.09528854136698 0.90471145863302 0.75000000000000 15.999 > 8 64 O 0.59528854136698 0.90471145863302 0.75000000000000 15.999 > 8 65 O 0.40471145863302 0.09528854136698 0.25000000000000 15.999 > 9 66 O 0.90471145863302 0.09528854136698 0.25000000000000 15.999 > 9 67 O 0.40471145863302 0.59528854136698 0.25000000000000 15.999 > 9 68 O 0.90471145863302 0.59528854136698 0.25000000000000 15.999 > 9 69 O 0.40471145863302 0.09528854136698 0.75000000000000 15.999 > 9 70 O 0.90471145863302 0.09528854136698 0.75000000000000 15.999 > 9 71 O 0.40471145863302 0.59528854136698 0.75000000000000 15.999 > 9 72 O 0.90471145863302 0.59528854136698 0.75000000000000 15.999 > 9 73 O 0.34528854136698 0.34528854136698 0.00000000000000 15.999 > 10 74 O 0.84528854136698 0.34528854136698 0.00000000000000 15.999 > 10 75 O 0.34528854136698 0.84528854136698 0.00000000000000 15.999 > 10 76 O 0.84528854136698 0.84528854136698 0.00000000000000 15.999 > 10 77 O 0.34528854136698 0.34528854136698 0.50000000000000 15.999 > 10 78 O 0.84528854136698 0.34528854136698 0.50000000000000 15.999 > 10 79 O 0.34528854136698 0.84528854136698 0.50000000000000 15.999 > 10 80 O 0.84528854136698 0.84528854136698 0.50000000000000 15.999 > 10 81 O 0.15120241019972 0.15120241019972 0.16437610492258 15.999 > 11 82 O 0.65120241019972 0.15120241019972 0.16437610492258 15.999 > 11 83 O 0.15120241019972 0.65120241019972 0.16437610492258 15.999 > 11 84 O 0.65120241019972 0.65120241019972 0.16437610492258 15.999 > 11 85 O 0.15120241019972 0.15120241019972 0.66437610492258 15.999 > 11 86 O 0.65120241019972 0.15120241019972 0.66437610492258 15.999 > 11 87 O 0.15120241019972 0.65120241019972 0.66437610492258 15.999 > 11 88 O 0.65120241019972 0.65120241019972 0.66437610492258 15.999 > 11 89 O 0.09879758980028 0.40120241019972 0.41437610492258 15.999 > 12 90 O 0.59879758980028 0.40120241019972 0.41437610492258 15.999 > 12 91 O 0.09879758980028 0.90120241019972 0.41437610492258 15.999 > 12 92 O 0.59879758980028 0.90120241019972 0.41437610492258 15.999 > 12 93 O 0.09879758980028 0.40120241019972 0.91437610492258 15.999 > 12 94 O 0.59879758980028 0.40120241019972 0.91437610492258 15.999 > 12 95 O 0.09879758980028 0.90120241019972 0.91437610492258 15.999 > 12 96 O 0.59879758980028 0.90120241019972 0.91437610492258 15.999 > 12 *97 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 13 98 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 13 99 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 13 100 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 13 101 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 13 102 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 13 103 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 13 104 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 13 105 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 14 106 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 14 107 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 14 108 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 14 109 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 14 110 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 14 111 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 14 112 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 14 *113 Sb 0.25000000000000 0.25000000000000 0.41626796235265 121.760 > 15 114 Sb 0.75000000000000 0.25000000000000 0.41626796235265 121.760 > 15 115 Sb 0.25000000000000 0.75000000000000 0.41626796235265 121.760 > 15 116 Sb 0.75000000000000 0.75000000000000 0.41626796235265 121.760 > 15 117 Sb 0.25000000000000 0.25000000000000 0.91626796235265 121.760 > 15 118 Sb 0.75000000000000 0.25000000000000 0.91626796235265 121.760 > 15 119 Sb 0.25000000000000 0.75000000000000 0.91626796235265 121.760 > 15 120 Sb 0.75000000000000 0.75000000000000 0.91626796235265 121.760 > 15 121 Sb 0.00000000000000 0.00000000000000 0.16626796235265 121.760 > 16 122 Sb 0.50000000000000 0.00000000000000 0.16626796235265 121.760 > 16 123 Sb 0.00000000000000 0.50000000000000 0.16626796235265 121.760 > 16 124 Sb 0.50000000000000 0.50000000000000 0.16626796235265 121.760 > 16 125 Sb 0.00000000000000 0.00000000000000 0.66626796235265 121.760 > 16 126 Sb 0.50000000000000 0.00000000000000 0.66626796235265 121.760 > 16 127 Sb 0.00000000000000 0.50000000000000 0.66626796235265 121.760 > 16 128 Sb 0.50000000000000 0.50000000000000 0.66626796235265 121.760 > 16 129 Sb 0.25000000000000 0.25000000000000 0.08373203764735 121.760 > 17 130 Sb 0.75000000000000 0.25000000000000 0.08373203764735 121.760 > 17 131 Sb 0.25000000000000 0.75000000000000 0.08373203764735 121.760 > 17 132 Sb 0.75000000000000 0.75000000000000 0.08373203764735 121.760 > 17 133 Sb 0.25000000000000 0.25000000000000 0.58373203764735 121.760 > 17 134 Sb 0.75000000000000 0.25000000000000 0.58373203764735 121.760 > 17 135 Sb 0.25000000000000 0.75000000000000 0.58373203764735 121.760 > 17 136 Sb 0.75000000000000 0.75000000000000 0.58373203764735 121.760 > 17 137 Sb 0.00000000000000 0.00000000000000 0.33373203764735 121.760 > 18 138 Sb 0.50000000000000 0.00000000000000 0.33373203764735 121.760 > 18 139 Sb 0.00000000000000 0.50000000000000 0.33373203764735 121.760 > 18 140 Sb 0.50000000000000 0.50000000000000 0.33373203764735 121.760 > 18 141 Sb 0.00000000000000 0.00000000000000 0.83373203764735 121.760 > 18 142 Sb 0.50000000000000 0.00000000000000 0.83373203764735 121.760 > 18 143 Sb 0.00000000000000 0.50000000000000 0.83373203764735 121.760 > 18 144 Sb 0.50000000000000 0.50000000000000 0.83373203764735 121.760 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2359589 0.0000000 0.0000000 0.0000000 4.2359589 0.0000000 0.0000000 0.0000000 4.4416523 -------------------------- Born effective charges -------------------------- 1 O -2.1349915 -0.8264623 0.3339719 -0.8264623 -2.1349915 0.3339719 0.2298438 0.2298438 -1.8765519 2 O -2.1349915 -0.8264623 -0.3339719 -0.8264623 -2.1349915 -0.3339719 -0.2298438 -0.2298438 -1.8765519 3 O -2.1349915 -0.8264623 -0.3339719 -0.8264623 -2.1349915 -0.3339719 -0.2298438 -0.2298438 -1.8765519 4 O -2.1349915 0.8264623 0.3339719 0.8264623 -2.1349915 -0.3339719 0.2298438 -0.2298438 -1.8765519 5 O -2.1349915 0.8264623 -0.3339719 0.8264623 -2.1349915 0.3339719 -0.2298438 0.2298438 -1.8765519 6 O -2.1349915 0.8264623 0.3339719 0.8264623 -2.1349915 -0.3339719 0.2298438 -0.2298438 -1.8765519 7 O -1.5678035 -0.2899943 0.0000000 -0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 8 O -1.5678035 0.2899943 0.0000000 0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 9 O -1.5678035 0.2899943 0.0000000 0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 10 O -1.5678035 -0.2899943 0.0000000 -0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 11 O -2.1349915 -0.8264623 0.3339719 -0.8264623 -2.1349915 0.3339719 0.2298438 0.2298438 -1.8765519 12 O -2.1349915 0.8264623 -0.3339719 0.8264623 -2.1349915 0.3339719 -0.2298438 0.2298438 -1.8765519 13 Mg 2.1362326 0.2084412 0.0000000 0.2084412 2.1362326 0.0000000 0.0000000 0.0000000 2.3198176 14 Mg 2.1362326 -0.2084412 0.0000000 -0.2084412 2.1362326 0.0000000 0.0000000 0.0000000 2.3198176 15 Sb 4.7696702 -0.4925662 0.0000000 -0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 16 Sb 4.7696702 0.4925662 0.0000000 0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 17 Sb 4.7696702 -0.4925662 0.0000000 -0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 18 Sb 4.7696702 0.4925662 0.0000000 0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 ---------------------------------------------------------------------------- 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: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 862 Number of blocks in projector: 862 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: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 217 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (862, 848), data: False |-- (156, 152), data: True |-- (199, 195), data: True |-- (217, 213), data: True |-- (290, 288), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 1.050 Solver_block: 160 / 160 - Time: 0.690 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.761 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 862 Number of blocks in projector: 862 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: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 217 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (862, 848), data: False |-- (156, 152), data: True |-- (199, 195), data: True |-- (217, 213), data: True |-- (290, 288), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-07 19:42:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:42:00]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.680037480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.680037480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.319638670000000 Atomic positions (fractional): 1 O 0.69759517960056 0.69759517960056 0.67124779015484 15.999 2 O 0.30240482039944 0.30240482039944 0.67124779015484 15.999 3 O 0.69759517960056 0.69759517960056 0.32875220984516 15.999 4 O 0.19759517960056 0.80240482039944 0.17124779015484 15.999 5 O 0.80240482039944 0.19759517960056 0.17124779015484 15.999 6 O 0.80240482039944 0.19759517960056 0.82875220984516 15.999 7 O 0.30942291726604 0.30942291726604 0.00000000000000 15.999 8 O 0.19057708273396 0.80942291726604 0.50000000000000 15.999 9 O 0.80942291726604 0.19057708273396 0.50000000000000 15.999 10 O 0.69057708273396 0.69057708273396 0.00000000000000 15.999 11 O 0.30240482039944 0.30240482039944 0.32875220984516 15.999 12 O 0.19759517960056 0.80240482039944 0.82875220984516 15.999 13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 14 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 15 Sb 0.50000000000000 0.50000000000000 0.83253592470531 121.760 16 Sb 0.00000000000000 0.00000000000000 0.33253592470531 121.760 17 Sb 0.50000000000000 0.50000000000000 0.16746407529470 121.760 18 Sb 0.00000000000000 0.00000000000000 0.66746407529469 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.360074960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.360074960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.639277340000000 Atomic positions (fractional): 1 O 0.34879758980028 0.34879758980028 0.33562389507742 15.999 > 1 2 O 0.84879758980028 0.34879758980028 0.33562389507742 15.999 > 1 3 O 0.34879758980028 0.84879758980028 0.33562389507742 15.999 > 1 4 O 0.84879758980028 0.84879758980028 0.33562389507742 15.999 > 1 5 O 0.34879758980028 0.34879758980028 0.83562389507742 15.999 > 1 6 O 0.84879758980028 0.34879758980028 0.83562389507742 15.999 > 1 7 O 0.34879758980028 0.84879758980028 0.83562389507742 15.999 > 1 8 O 0.84879758980028 0.84879758980028 0.83562389507742 15.999 > 1 9 O 0.15120241019972 0.15120241019972 0.33562389507742 15.999 > 9 10 O 0.65120241019972 0.15120241019972 0.33562389507742 15.999 > 9 11 O 0.15120241019972 0.65120241019972 0.33562389507742 15.999 > 9 12 O 0.65120241019972 0.65120241019972 0.33562389507742 15.999 > 9 13 O 0.15120241019972 0.15120241019972 0.83562389507742 15.999 > 9 14 O 0.65120241019972 0.15120241019972 0.83562389507742 15.999 > 9 15 O 0.15120241019972 0.65120241019972 0.83562389507742 15.999 > 9 16 O 0.65120241019972 0.65120241019972 0.83562389507742 15.999 > 9 17 O 0.34879758980028 0.34879758980028 0.16437610492258 15.999 > 17 18 O 0.84879758980028 0.34879758980028 0.16437610492258 15.999 > 17 19 O 0.34879758980028 0.84879758980028 0.16437610492258 15.999 > 17 20 O 0.84879758980028 0.84879758980028 0.16437610492258 15.999 > 17 21 O 0.34879758980028 0.34879758980028 0.66437610492258 15.999 > 17 22 O 0.84879758980028 0.34879758980028 0.66437610492258 15.999 > 17 23 O 0.34879758980028 0.84879758980028 0.66437610492258 15.999 > 17 24 O 0.84879758980028 0.84879758980028 0.66437610492258 15.999 > 17 25 O 0.09879758980028 0.40120241019972 0.08562389507742 15.999 > 25 26 O 0.59879758980028 0.40120241019972 0.08562389507742 15.999 > 25 27 O 0.09879758980028 0.90120241019972 0.08562389507742 15.999 > 25 28 O 0.59879758980028 0.90120241019972 0.08562389507742 15.999 > 25 29 O 0.09879758980028 0.40120241019972 0.58562389507742 15.999 > 25 30 O 0.59879758980028 0.40120241019972 0.58562389507742 15.999 > 25 31 O 0.09879758980028 0.90120241019972 0.58562389507742 15.999 > 25 32 O 0.59879758980028 0.90120241019972 0.58562389507742 15.999 > 25 33 O 0.40120241019972 0.09879758980028 0.08562389507742 15.999 > 33 34 O 0.90120241019972 0.09879758980028 0.08562389507742 15.999 > 33 35 O 0.40120241019972 0.59879758980028 0.08562389507742 15.999 > 33 36 O 0.90120241019972 0.59879758980028 0.08562389507742 15.999 > 33 37 O 0.40120241019972 0.09879758980028 0.58562389507742 15.999 > 33 38 O 0.90120241019972 0.09879758980028 0.58562389507742 15.999 > 33 39 O 0.40120241019972 0.59879758980028 0.58562389507742 15.999 > 33 40 O 0.90120241019972 0.59879758980028 0.58562389507742 15.999 > 33 41 O 0.40120241019972 0.09879758980028 0.41437610492258 15.999 > 41 42 O 0.90120241019972 0.09879758980028 0.41437610492258 15.999 > 41 43 O 0.40120241019972 0.59879758980028 0.41437610492258 15.999 > 41 44 O 0.90120241019972 0.59879758980028 0.41437610492258 15.999 > 41 45 O 0.40120241019972 0.09879758980028 0.91437610492258 15.999 > 41 46 O 0.90120241019972 0.09879758980028 0.91437610492258 15.999 > 41 47 O 0.40120241019972 0.59879758980028 0.91437610492258 15.999 > 41 48 O 0.90120241019972 0.59879758980028 0.91437610492258 15.999 > 41 49 O 0.15471145863302 0.15471145863302 0.00000000000000 15.999 > 49 50 O 0.65471145863302 0.15471145863302 0.00000000000000 15.999 > 49 51 O 0.15471145863302 0.65471145863302 0.00000000000000 15.999 > 49 52 O 0.65471145863302 0.65471145863302 0.00000000000000 15.999 > 49 53 O 0.15471145863302 0.15471145863302 0.50000000000000 15.999 > 49 54 O 0.65471145863302 0.15471145863302 0.50000000000000 15.999 > 49 55 O 0.15471145863302 0.65471145863302 0.50000000000000 15.999 > 49 56 O 0.65471145863302 0.65471145863302 0.50000000000000 15.999 > 49 57 O 0.09528854136698 0.40471145863302 0.25000000000000 15.999 > 57 58 O 0.59528854136698 0.40471145863302 0.25000000000000 15.999 > 57 59 O 0.09528854136698 0.90471145863302 0.25000000000000 15.999 > 57 60 O 0.59528854136698 0.90471145863302 0.25000000000000 15.999 > 57 61 O 0.09528854136698 0.40471145863302 0.75000000000000 15.999 > 57 62 O 0.59528854136698 0.40471145863302 0.75000000000000 15.999 > 57 63 O 0.09528854136698 0.90471145863302 0.75000000000000 15.999 > 57 64 O 0.59528854136698 0.90471145863302 0.75000000000000 15.999 > 57 65 O 0.40471145863302 0.09528854136698 0.25000000000000 15.999 > 65 66 O 0.90471145863302 0.09528854136698 0.25000000000000 15.999 > 65 67 O 0.40471145863302 0.59528854136698 0.25000000000000 15.999 > 65 68 O 0.90471145863302 0.59528854136698 0.25000000000000 15.999 > 65 69 O 0.40471145863302 0.09528854136698 0.75000000000000 15.999 > 65 70 O 0.90471145863302 0.09528854136698 0.75000000000000 15.999 > 65 71 O 0.40471145863302 0.59528854136698 0.75000000000000 15.999 > 65 72 O 0.90471145863302 0.59528854136698 0.75000000000000 15.999 > 65 73 O 0.34528854136698 0.34528854136698 0.00000000000000 15.999 > 73 74 O 0.84528854136698 0.34528854136698 0.00000000000000 15.999 > 73 75 O 0.34528854136698 0.84528854136698 0.00000000000000 15.999 > 73 76 O 0.84528854136698 0.84528854136698 0.00000000000000 15.999 > 73 77 O 0.34528854136698 0.34528854136698 0.50000000000000 15.999 > 73 78 O 0.84528854136698 0.34528854136698 0.50000000000000 15.999 > 73 79 O 0.34528854136698 0.84528854136698 0.50000000000000 15.999 > 73 80 O 0.84528854136698 0.84528854136698 0.50000000000000 15.999 > 73 81 O 0.15120241019972 0.15120241019972 0.16437610492258 15.999 > 81 82 O 0.65120241019972 0.15120241019972 0.16437610492258 15.999 > 81 83 O 0.15120241019972 0.65120241019972 0.16437610492258 15.999 > 81 84 O 0.65120241019972 0.65120241019972 0.16437610492258 15.999 > 81 85 O 0.15120241019972 0.15120241019972 0.66437610492258 15.999 > 81 86 O 0.65120241019972 0.15120241019972 0.66437610492258 15.999 > 81 87 O 0.15120241019972 0.65120241019972 0.66437610492258 15.999 > 81 88 O 0.65120241019972 0.65120241019972 0.66437610492258 15.999 > 81 89 O 0.09879758980028 0.40120241019972 0.41437610492258 15.999 > 89 90 O 0.59879758980028 0.40120241019972 0.41437610492258 15.999 > 89 91 O 0.09879758980028 0.90120241019972 0.41437610492258 15.999 > 89 92 O 0.59879758980028 0.90120241019972 0.41437610492258 15.999 > 89 93 O 0.09879758980028 0.40120241019972 0.91437610492258 15.999 > 89 94 O 0.59879758980028 0.40120241019972 0.91437610492258 15.999 > 89 95 O 0.09879758980028 0.90120241019972 0.91437610492258 15.999 > 89 96 O 0.59879758980028 0.90120241019972 0.91437610492258 15.999 > 89 97 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 97 98 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 97 99 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 97 100 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 97 101 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 97 102 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 97 103 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 97 104 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 97 105 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 105 106 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 105 107 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 105 108 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 105 109 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 105 110 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 105 111 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 105 112 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 105 113 Sb 0.25000000000000 0.25000000000000 0.41626796235265 121.760 > 113 114 Sb 0.75000000000000 0.25000000000000 0.41626796235265 121.760 > 113 115 Sb 0.25000000000000 0.75000000000000 0.41626796235265 121.760 > 113 116 Sb 0.75000000000000 0.75000000000000 0.41626796235265 121.760 > 113 117 Sb 0.25000000000000 0.25000000000000 0.91626796235265 121.760 > 113 118 Sb 0.75000000000000 0.25000000000000 0.91626796235265 121.760 > 113 119 Sb 0.25000000000000 0.75000000000000 0.91626796235265 121.760 > 113 120 Sb 0.75000000000000 0.75000000000000 0.91626796235265 121.760 > 113 121 Sb 0.00000000000000 0.00000000000000 0.16626796235265 121.760 > 121 122 Sb 0.50000000000000 0.00000000000000 0.16626796235265 121.760 > 121 123 Sb 0.00000000000000 0.50000000000000 0.16626796235265 121.760 > 121 124 Sb 0.50000000000000 0.50000000000000 0.16626796235265 121.760 > 121 125 Sb 0.00000000000000 0.00000000000000 0.66626796235265 121.760 > 121 126 Sb 0.50000000000000 0.00000000000000 0.66626796235265 121.760 > 121 127 Sb 0.00000000000000 0.50000000000000 0.66626796235265 121.760 > 121 128 Sb 0.50000000000000 0.50000000000000 0.66626796235265 121.760 > 121 129 Sb 0.25000000000000 0.25000000000000 0.08373203764735 121.760 > 129 130 Sb 0.75000000000000 0.25000000000000 0.08373203764735 121.760 > 129 131 Sb 0.25000000000000 0.75000000000000 0.08373203764735 121.760 > 129 132 Sb 0.75000000000000 0.75000000000000 0.08373203764735 121.760 > 129 133 Sb 0.25000000000000 0.25000000000000 0.58373203764735 121.760 > 129 134 Sb 0.75000000000000 0.25000000000000 0.58373203764735 121.760 > 129 135 Sb 0.25000000000000 0.75000000000000 0.58373203764735 121.760 > 129 136 Sb 0.75000000000000 0.75000000000000 0.58373203764735 121.760 > 129 137 Sb 0.00000000000000 0.00000000000000 0.33373203764735 121.760 > 137 138 Sb 0.50000000000000 0.00000000000000 0.33373203764735 121.760 > 137 139 Sb 0.00000000000000 0.50000000000000 0.33373203764735 121.760 > 137 140 Sb 0.50000000000000 0.50000000000000 0.33373203764735 121.760 > 137 141 Sb 0.00000000000000 0.00000000000000 0.83373203764735 121.760 > 137 142 Sb 0.50000000000000 0.00000000000000 0.83373203764735 121.760 > 137 143 Sb 0.00000000000000 0.50000000000000 0.83373203764735 121.760 > 137 144 Sb 0.50000000000000 0.50000000000000 0.83373203764735 121.760 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2359589 0.0000000 0.0000000 0.0000000 4.2359589 0.0000000 0.0000000 0.0000000 4.4416523 -------------------------- Born effective charges -------------------------- 1 O -2.1349915 -0.8264623 0.3339719 -0.8264623 -2.1349915 0.3339719 0.2298438 0.2298438 -1.8765519 2 O -2.1349915 -0.8264623 -0.3339719 -0.8264623 -2.1349915 -0.3339719 -0.2298438 -0.2298438 -1.8765519 3 O -2.1349915 -0.8264623 -0.3339719 -0.8264623 -2.1349915 -0.3339719 -0.2298438 -0.2298438 -1.8765519 4 O -2.1349915 0.8264623 0.3339719 0.8264623 -2.1349915 -0.3339719 0.2298438 -0.2298438 -1.8765519 5 O -2.1349915 0.8264623 -0.3339719 0.8264623 -2.1349915 0.3339719 -0.2298438 0.2298438 -1.8765519 6 O -2.1349915 0.8264623 0.3339719 0.8264623 -2.1349915 -0.3339719 0.2298438 -0.2298438 -1.8765519 7 O -1.5678035 -0.2899943 0.0000000 -0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 8 O -1.5678035 0.2899943 0.0000000 0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 9 O -1.5678035 0.2899943 0.0000000 0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 10 O -1.5678035 -0.2899943 0.0000000 -0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 11 O -2.1349915 -0.8264623 0.3339719 -0.8264623 -2.1349915 0.3339719 0.2298438 0.2298438 -1.8765519 12 O -2.1349915 0.8264623 -0.3339719 0.8264623 -2.1349915 0.3339719 -0.2298438 0.2298438 -1.8765519 13 Mg 2.1362326 0.2084412 0.0000000 0.2084412 2.1362326 0.0000000 0.0000000 0.0000000 2.3198176 14 Mg 2.1362326 -0.2084412 0.0000000 -0.2084412 2.1362326 0.0000000 0.0000000 0.0000000 2.3198176 15 Sb 4.7696702 -0.4925662 0.0000000 -0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 16 Sb 4.7696702 0.4925662 0.0000000 0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 17 Sb 4.7696702 -0.4925662 0.0000000 -0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 18 Sb 4.7696702 0.4925662 0.0000000 0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 ---------------------------------------------------------------------------- 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[ 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000009 (yyy) -0.00000009 (yyy) -0.00000009 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:42:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:42:15]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.680037480000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.680037480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.319638670000000 Atomic positions (fractional): 1 O 0.69759517960056 0.69759517960056 0.67124779015484 15.999 2 O 0.30240482039944 0.30240482039944 0.67124779015484 15.999 3 O 0.69759517960056 0.69759517960056 0.32875220984516 15.999 4 O 0.19759517960056 0.80240482039944 0.17124779015484 15.999 5 O 0.80240482039944 0.19759517960056 0.17124779015484 15.999 6 O 0.80240482039944 0.19759517960056 0.82875220984516 15.999 7 O 0.30942291726604 0.30942291726604 0.00000000000000 15.999 8 O 0.19057708273396 0.80942291726604 0.50000000000000 15.999 9 O 0.80942291726604 0.19057708273396 0.50000000000000 15.999 10 O 0.69057708273396 0.69057708273396 0.00000000000000 15.999 11 O 0.30240482039944 0.30240482039944 0.32875220984516 15.999 12 O 0.19759517960056 0.80240482039944 0.82875220984516 15.999 13 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 14 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 15 Sb 0.50000000000000 0.50000000000000 0.83253592470531 121.760 16 Sb 0.00000000000000 0.00000000000000 0.33253592470531 121.760 17 Sb 0.50000000000000 0.50000000000000 0.16746407529470 121.760 18 Sb 0.00000000000000 0.00000000000000 0.66746407529469 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.360074960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.360074960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.639277340000000 Atomic positions (fractional): 1 O 0.34879758980028 0.34879758980028 0.33562389507742 15.999 > 1 2 O 0.84879758980028 0.34879758980028 0.33562389507742 15.999 > 1 3 O 0.34879758980028 0.84879758980028 0.33562389507742 15.999 > 1 4 O 0.84879758980028 0.84879758980028 0.33562389507742 15.999 > 1 5 O 0.34879758980028 0.34879758980028 0.83562389507742 15.999 > 1 6 O 0.84879758980028 0.34879758980028 0.83562389507742 15.999 > 1 7 O 0.34879758980028 0.84879758980028 0.83562389507742 15.999 > 1 8 O 0.84879758980028 0.84879758980028 0.83562389507742 15.999 > 1 9 O 0.15120241019972 0.15120241019972 0.33562389507742 15.999 > 9 10 O 0.65120241019972 0.15120241019972 0.33562389507742 15.999 > 9 11 O 0.15120241019972 0.65120241019972 0.33562389507742 15.999 > 9 12 O 0.65120241019972 0.65120241019972 0.33562389507742 15.999 > 9 13 O 0.15120241019972 0.15120241019972 0.83562389507742 15.999 > 9 14 O 0.65120241019972 0.15120241019972 0.83562389507742 15.999 > 9 15 O 0.15120241019972 0.65120241019972 0.83562389507742 15.999 > 9 16 O 0.65120241019972 0.65120241019972 0.83562389507742 15.999 > 9 17 O 0.34879758980028 0.34879758980028 0.16437610492258 15.999 > 17 18 O 0.84879758980028 0.34879758980028 0.16437610492258 15.999 > 17 19 O 0.34879758980028 0.84879758980028 0.16437610492258 15.999 > 17 20 O 0.84879758980028 0.84879758980028 0.16437610492258 15.999 > 17 21 O 0.34879758980028 0.34879758980028 0.66437610492258 15.999 > 17 22 O 0.84879758980028 0.34879758980028 0.66437610492258 15.999 > 17 23 O 0.34879758980028 0.84879758980028 0.66437610492258 15.999 > 17 24 O 0.84879758980028 0.84879758980028 0.66437610492258 15.999 > 17 25 O 0.09879758980028 0.40120241019972 0.08562389507742 15.999 > 25 26 O 0.59879758980028 0.40120241019972 0.08562389507742 15.999 > 25 27 O 0.09879758980028 0.90120241019972 0.08562389507742 15.999 > 25 28 O 0.59879758980028 0.90120241019972 0.08562389507742 15.999 > 25 29 O 0.09879758980028 0.40120241019972 0.58562389507742 15.999 > 25 30 O 0.59879758980028 0.40120241019972 0.58562389507742 15.999 > 25 31 O 0.09879758980028 0.90120241019972 0.58562389507742 15.999 > 25 32 O 0.59879758980028 0.90120241019972 0.58562389507742 15.999 > 25 33 O 0.40120241019972 0.09879758980028 0.08562389507742 15.999 > 33 34 O 0.90120241019972 0.09879758980028 0.08562389507742 15.999 > 33 35 O 0.40120241019972 0.59879758980028 0.08562389507742 15.999 > 33 36 O 0.90120241019972 0.59879758980028 0.08562389507742 15.999 > 33 37 O 0.40120241019972 0.09879758980028 0.58562389507742 15.999 > 33 38 O 0.90120241019972 0.09879758980028 0.58562389507742 15.999 > 33 39 O 0.40120241019972 0.59879758980028 0.58562389507742 15.999 > 33 40 O 0.90120241019972 0.59879758980028 0.58562389507742 15.999 > 33 41 O 0.40120241019972 0.09879758980028 0.41437610492258 15.999 > 41 42 O 0.90120241019972 0.09879758980028 0.41437610492258 15.999 > 41 43 O 0.40120241019972 0.59879758980028 0.41437610492258 15.999 > 41 44 O 0.90120241019972 0.59879758980028 0.41437610492258 15.999 > 41 45 O 0.40120241019972 0.09879758980028 0.91437610492258 15.999 > 41 46 O 0.90120241019972 0.09879758980028 0.91437610492258 15.999 > 41 47 O 0.40120241019972 0.59879758980028 0.91437610492258 15.999 > 41 48 O 0.90120241019972 0.59879758980028 0.91437610492258 15.999 > 41 49 O 0.15471145863302 0.15471145863302 0.00000000000000 15.999 > 49 50 O 0.65471145863302 0.15471145863302 0.00000000000000 15.999 > 49 51 O 0.15471145863302 0.65471145863302 0.00000000000000 15.999 > 49 52 O 0.65471145863302 0.65471145863302 0.00000000000000 15.999 > 49 53 O 0.15471145863302 0.15471145863302 0.50000000000000 15.999 > 49 54 O 0.65471145863302 0.15471145863302 0.50000000000000 15.999 > 49 55 O 0.15471145863302 0.65471145863302 0.50000000000000 15.999 > 49 56 O 0.65471145863302 0.65471145863302 0.50000000000000 15.999 > 49 57 O 0.09528854136698 0.40471145863302 0.25000000000000 15.999 > 57 58 O 0.59528854136698 0.40471145863302 0.25000000000000 15.999 > 57 59 O 0.09528854136698 0.90471145863302 0.25000000000000 15.999 > 57 60 O 0.59528854136698 0.90471145863302 0.25000000000000 15.999 > 57 61 O 0.09528854136698 0.40471145863302 0.75000000000000 15.999 > 57 62 O 0.59528854136698 0.40471145863302 0.75000000000000 15.999 > 57 63 O 0.09528854136698 0.90471145863302 0.75000000000000 15.999 > 57 64 O 0.59528854136698 0.90471145863302 0.75000000000000 15.999 > 57 65 O 0.40471145863302 0.09528854136698 0.25000000000000 15.999 > 65 66 O 0.90471145863302 0.09528854136698 0.25000000000000 15.999 > 65 67 O 0.40471145863302 0.59528854136698 0.25000000000000 15.999 > 65 68 O 0.90471145863302 0.59528854136698 0.25000000000000 15.999 > 65 69 O 0.40471145863302 0.09528854136698 0.75000000000000 15.999 > 65 70 O 0.90471145863302 0.09528854136698 0.75000000000000 15.999 > 65 71 O 0.40471145863302 0.59528854136698 0.75000000000000 15.999 > 65 72 O 0.90471145863302 0.59528854136698 0.75000000000000 15.999 > 65 73 O 0.34528854136698 0.34528854136698 0.00000000000000 15.999 > 73 74 O 0.84528854136698 0.34528854136698 0.00000000000000 15.999 > 73 75 O 0.34528854136698 0.84528854136698 0.00000000000000 15.999 > 73 76 O 0.84528854136698 0.84528854136698 0.00000000000000 15.999 > 73 77 O 0.34528854136698 0.34528854136698 0.50000000000000 15.999 > 73 78 O 0.84528854136698 0.34528854136698 0.50000000000000 15.999 > 73 79 O 0.34528854136698 0.84528854136698 0.50000000000000 15.999 > 73 80 O 0.84528854136698 0.84528854136698 0.50000000000000 15.999 > 73 81 O 0.15120241019972 0.15120241019972 0.16437610492258 15.999 > 81 82 O 0.65120241019972 0.15120241019972 0.16437610492258 15.999 > 81 83 O 0.15120241019972 0.65120241019972 0.16437610492258 15.999 > 81 84 O 0.65120241019972 0.65120241019972 0.16437610492258 15.999 > 81 85 O 0.15120241019972 0.15120241019972 0.66437610492258 15.999 > 81 86 O 0.65120241019972 0.15120241019972 0.66437610492258 15.999 > 81 87 O 0.15120241019972 0.65120241019972 0.66437610492258 15.999 > 81 88 O 0.65120241019972 0.65120241019972 0.66437610492258 15.999 > 81 89 O 0.09879758980028 0.40120241019972 0.41437610492258 15.999 > 89 90 O 0.59879758980028 0.40120241019972 0.41437610492258 15.999 > 89 91 O 0.09879758980028 0.90120241019972 0.41437610492258 15.999 > 89 92 O 0.59879758980028 0.90120241019972 0.41437610492258 15.999 > 89 93 O 0.09879758980028 0.40120241019972 0.91437610492258 15.999 > 89 94 O 0.59879758980028 0.40120241019972 0.91437610492258 15.999 > 89 95 O 0.09879758980028 0.90120241019972 0.91437610492258 15.999 > 89 96 O 0.59879758980028 0.90120241019972 0.91437610492258 15.999 > 89 97 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 97 98 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 97 99 Mg 0.00000000000000 0.50000000000000 0.00000000000000 24.305 > 97 100 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 97 101 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 97 102 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 97 103 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 97 104 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 97 105 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 105 106 Mg 0.75000000000000 0.25000000000000 0.25000000000000 24.305 > 105 107 Mg 0.25000000000000 0.75000000000000 0.25000000000000 24.305 > 105 108 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 105 109 Mg 0.25000000000000 0.25000000000000 0.75000000000000 24.305 > 105 110 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 105 111 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 105 112 Mg 0.75000000000000 0.75000000000000 0.75000000000000 24.305 > 105 113 Sb 0.25000000000000 0.25000000000000 0.41626796235265 121.760 > 113 114 Sb 0.75000000000000 0.25000000000000 0.41626796235265 121.760 > 113 115 Sb 0.25000000000000 0.75000000000000 0.41626796235265 121.760 > 113 116 Sb 0.75000000000000 0.75000000000000 0.41626796235265 121.760 > 113 117 Sb 0.25000000000000 0.25000000000000 0.91626796235265 121.760 > 113 118 Sb 0.75000000000000 0.25000000000000 0.91626796235265 121.760 > 113 119 Sb 0.25000000000000 0.75000000000000 0.91626796235265 121.760 > 113 120 Sb 0.75000000000000 0.75000000000000 0.91626796235265 121.760 > 113 121 Sb 0.00000000000000 0.00000000000000 0.16626796235265 121.760 > 121 122 Sb 0.50000000000000 0.00000000000000 0.16626796235265 121.760 > 121 123 Sb 0.00000000000000 0.50000000000000 0.16626796235265 121.760 > 121 124 Sb 0.50000000000000 0.50000000000000 0.16626796235265 121.760 > 121 125 Sb 0.00000000000000 0.00000000000000 0.66626796235265 121.760 > 121 126 Sb 0.50000000000000 0.00000000000000 0.66626796235265 121.760 > 121 127 Sb 0.00000000000000 0.50000000000000 0.66626796235265 121.760 > 121 128 Sb 0.50000000000000 0.50000000000000 0.66626796235265 121.760 > 121 129 Sb 0.25000000000000 0.25000000000000 0.08373203764735 121.760 > 129 130 Sb 0.75000000000000 0.25000000000000 0.08373203764735 121.760 > 129 131 Sb 0.25000000000000 0.75000000000000 0.08373203764735 121.760 > 129 132 Sb 0.75000000000000 0.75000000000000 0.08373203764735 121.760 > 129 133 Sb 0.25000000000000 0.25000000000000 0.58373203764735 121.760 > 129 134 Sb 0.75000000000000 0.25000000000000 0.58373203764735 121.760 > 129 135 Sb 0.25000000000000 0.75000000000000 0.58373203764735 121.760 > 129 136 Sb 0.75000000000000 0.75000000000000 0.58373203764735 121.760 > 129 137 Sb 0.00000000000000 0.00000000000000 0.33373203764735 121.760 > 137 138 Sb 0.50000000000000 0.00000000000000 0.33373203764735 121.760 > 137 139 Sb 0.00000000000000 0.50000000000000 0.33373203764735 121.760 > 137 140 Sb 0.50000000000000 0.50000000000000 0.33373203764735 121.760 > 137 141 Sb 0.00000000000000 0.00000000000000 0.83373203764735 121.760 > 137 142 Sb 0.50000000000000 0.00000000000000 0.83373203764735 121.760 > 137 143 Sb 0.00000000000000 0.50000000000000 0.83373203764735 121.760 > 137 144 Sb 0.50000000000000 0.50000000000000 0.83373203764735 121.760 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2359589 0.0000000 0.0000000 0.0000000 4.2359589 0.0000000 0.0000000 0.0000000 4.4416523 -------------------------- Born effective charges -------------------------- 1 O -2.1349915 -0.8264623 0.3339719 -0.8264623 -2.1349915 0.3339719 0.2298438 0.2298438 -1.8765519 2 O -2.1349915 -0.8264623 -0.3339719 -0.8264623 -2.1349915 -0.3339719 -0.2298438 -0.2298438 -1.8765519 3 O -2.1349915 -0.8264623 -0.3339719 -0.8264623 -2.1349915 -0.3339719 -0.2298438 -0.2298438 -1.8765519 4 O -2.1349915 0.8264623 0.3339719 0.8264623 -2.1349915 -0.3339719 0.2298438 -0.2298438 -1.8765519 5 O -2.1349915 0.8264623 -0.3339719 0.8264623 -2.1349915 0.3339719 -0.2298438 0.2298438 -1.8765519 6 O -2.1349915 0.8264623 0.3339719 0.8264623 -2.1349915 -0.3339719 0.2298438 -0.2298438 -1.8765519 7 O -1.5678035 -0.2899943 0.0000000 -0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 8 O -1.5678035 0.2899943 0.0000000 0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 9 O -1.5678035 0.2899943 0.0000000 0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 10 O -1.5678035 -0.2899943 0.0000000 -0.2899943 -1.5678035 0.0000000 0.0000000 0.0000000 -2.5054037 11 O -2.1349915 -0.8264623 0.3339719 -0.8264623 -2.1349915 0.3339719 0.2298438 0.2298438 -1.8765519 12 O -2.1349915 0.8264623 -0.3339719 0.8264623 -2.1349915 0.3339719 -0.2298438 0.2298438 -1.8765519 13 Mg 2.1362326 0.2084412 0.0000000 0.2084412 2.1362326 0.0000000 0.0000000 0.0000000 2.3198176 14 Mg 2.1362326 -0.2084412 0.0000000 -0.2084412 2.1362326 0.0000000 0.0000000 0.0000000 2.3198176 15 Sb 4.7696702 -0.4925662 0.0000000 -0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 16 Sb 4.7696702 0.4925662 0.0000000 0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 17 Sb 4.7696702 -0.4925662 0.0000000 -0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 18 Sb 4.7696702 0.4925662 0.0000000 0.4925662 4.7696702 0.0000000 0.0000000 0.0000000 5.0985987 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (yyy) -0.00000009 (yyy) -0.00000009 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 11 11 5 ] 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: 0.71, Number of G-points: 297, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63 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 3.244 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.684 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 7.566 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.799 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.336 ( 0.000 0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.590 ( 0.000 0.000 0.000) 0.000 10.730 ( 0.000 0.000 0.000) 0.000 11.239 ( 0.000 0.000 0.000) 0.000 11.568 ( 0.000 0.000 0.000) 0.000 13.884 ( 0.000 0.000 0.000) 0.000 13.884 ( 0.000 0.000 0.000) 0.000 14.519 ( 0.000 0.000 0.000) 0.000 15.020 ( 0.000 0.000 0.000) 0.000 15.020 ( 0.000 0.000 0.000) 0.000 15.541 ( 0.000 0.000 0.000) 0.000 16.172 ( 0.000 0.000 0.000) 0.000 16.469 ( 0.000 0.000 0.000) 0.000 16.469 ( 0.000 0.000 0.000) 0.000 17.794 ( 0.000 0.000 0.000) 0.000 17.794 ( 0.000 0.000 0.000) 0.000 17.928 ( 0.000 0.000 0.000) 0.000 18.066 ( 0.000 0.000 0.000) 0.000 18.899 ( 0.000 0.000 0.000) 0.000 18.899 ( 0.000 0.000 0.000) 0.000 19.169 ( 0.000 0.000 0.000) 0.000 19.169 ( 0.000 0.000 0.000) 0.000 19.546 ( 0.000 0.000 0.000) 0.000 19.803 ( 0.000 0.000 0.000) 0.000 20.392 ( 0.000 0.000 0.000) 0.000 21.162 ( 0.000 0.000 0.000) 0.000 21.387 ( 0.000 0.000 0.000) 0.000 22.745 ( 0.000 0.000 0.000) 0.000 23.260 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 39.224 0.000 0.000) 39.224 1.056 ( 53.760 0.000 0.000) 53.760 1.233 ( 62.688 0.000 0.000) 62.688 3.333 ( 5.472 0.000 0.000) 5.472 3.359 ( 8.183 0.000 0.000) 8.183 3.402 ( 15.480 0.000 0.000) 15.480 5.077 ( -9.067 0.000 0.000) 9.067 5.233 ( 3.615 0.000 0.000) 3.615 5.284 ( -2.117 0.000 0.000) 2.117 5.340 ( -1.616 0.000 0.000) 1.616 6.641 ( -4.555 0.000 0.000) 4.555 6.773 ( 8.187 0.000 0.000) 8.187 6.867 ( -1.395 0.000 0.000) 1.395 7.224 ( -2.315 0.000 0.000) 2.315 7.544 ( -5.718 0.000 0.000) 5.718 7.745 ( 6.026 0.000 0.000) 6.026 7.765 ( 12.581 0.000 0.000) 12.581 8.039 ( -9.811 0.000 0.000) 9.811 8.154 ( 1.979 0.000 0.000) 1.979 8.648 ( -15.865 0.000 0.000) 15.865 9.037 ( -8.730 0.000 0.000) 8.730 9.285 ( -5.221 0.000 0.000) 5.221 9.555 ( -2.249 0.000 0.000) 2.249 9.673 ( 17.216 0.000 0.000) 17.216 10.416 ( -15.560 0.000 0.000) 15.560 10.616 ( 6.670 0.000 0.000) 6.670 10.704 ( -2.995 0.000 0.000) 2.995 11.312 ( 5.420 0.000 0.000) 5.420 11.368 ( -4.269 0.000 0.000) 4.269 11.624 ( 5.623 0.000 0.000) 5.623 13.818 ( -5.863 0.000 0.000) 5.863 13.864 ( -2.099 0.000 0.000) 2.099 14.616 ( 9.014 0.000 0.000) 9.014 15.000 ( -1.968 0.000 0.000) 1.968 15.146 ( -1.803 0.000 0.000) 1.803 15.507 ( -3.310 0.000 0.000) 3.310 16.134 ( -3.739 0.000 0.000) 3.739 16.457 ( -1.446 0.000 0.000) 1.446 16.469 ( 0.078 0.000 0.000) 0.078 17.271 ( -31.076 0.000 0.000) 31.076 17.808 ( -22.178 0.000 0.000) 22.178 18.012 ( 3.353 0.000 0.000) 3.353 18.294 ( 15.258 0.000 0.000) 15.258 18.591 ( -25.549 0.000 0.000) 25.549 19.069 ( 13.391 0.000 0.000) 13.391 19.281 ( 11.133 0.000 0.000) 11.133 19.521 ( -2.584 0.000 0.000) 2.584 19.869 ( 2.446 0.000 0.000) 2.446 20.602 ( 19.990 0.000 0.000) 19.990 21.156 ( -0.536 0.000 0.000) 0.536 21.406 ( 1.829 0.000 0.000) 1.829 22.734 ( -1.048 0.000 0.000) 1.048 23.120 ( 1.335 0.000 0.000) 1.335 23.248 ( -1.149 0.000 0.000) 1.149 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 37.462 0.000 0.000) 37.462 2.075 ( 50.809 0.000 0.000) 50.809 2.418 ( 58.892 0.000 0.000) 58.892 3.483 ( 9.672 0.000 0.000) 9.672 3.592 ( 15.670 0.000 0.000) 15.670 3.794 ( 23.202 0.000 0.000) 23.202 4.876 ( -10.171 0.000 0.000) 10.171 5.182 ( -7.348 0.000 0.000) 7.348 5.344 ( 7.912 0.000 0.000) 7.912 5.348 ( 1.773 0.000 0.000) 1.773 6.499 ( -10.303 0.000 0.000) 10.303 6.795 ( -5.576 0.000 0.000) 5.576 6.936 ( 6.636 0.000 0.000) 6.636 7.229 ( 1.881 0.000 0.000) 1.881 7.382 ( -10.697 0.000 0.000) 10.697 7.794 ( -14.311 0.000 0.000) 14.311 7.831 ( 5.897 0.000 0.000) 5.897 8.101 ( 17.412 0.000 0.000) 17.412 8.251 ( 9.093 0.000 0.000) 9.093 8.267 ( -21.042 0.000 0.000) 21.042 8.920 ( -4.936 0.000 0.000) 4.936 9.131 ( -10.709 0.000 0.000) 10.709 9.478 ( -5.932 0.000 0.000) 5.932 9.963 ( 12.275 0.000 0.000) 12.275 10.071 ( -18.048 0.000 0.000) 18.048 10.601 ( -7.769 0.000 0.000) 7.769 10.801 ( 12.081 0.000 0.000) 12.081 11.261 ( -6.225 0.000 0.000) 6.225 11.389 ( 1.860 0.000 0.000) 1.860 11.767 ( 8.271 0.000 0.000) 8.271 13.694 ( -6.181 0.000 0.000) 6.181 13.807 ( -3.633 0.000 0.000) 3.633 14.828 ( 12.036 0.000 0.000) 12.036 14.949 ( -3.073 0.000 0.000) 3.073 15.096 ( -3.203 0.000 0.000) 3.203 15.426 ( -4.695 0.000 0.000) 4.695 16.037 ( -5.950 0.000 0.000) 5.950 16.399 ( -4.789 0.000 0.000) 4.789 16.475 ( 0.524 0.000 0.000) 0.524 16.684 ( -28.573 0.000 0.000) 28.573 17.322 ( -26.230 0.000 0.000) 26.230 18.069 ( -26.117 0.000 0.000) 26.117 18.109 ( 6.622 0.000 0.000) 6.622 18.479 ( 5.168 0.000 0.000) 5.168 19.320 ( 11.441 0.000 0.000) 11.441 19.451 ( -4.368 0.000 0.000) 4.368 19.542 ( 13.300 0.000 0.000) 13.300 19.864 ( -2.203 0.000 0.000) 2.203 21.057 ( 24.625 0.000 0.000) 24.625 21.150 ( 0.283 0.000 0.000) 0.283 21.452 ( 2.726 0.000 0.000) 2.726 22.703 ( -2.287 0.000 0.000) 2.287 23.154 ( 2.004 0.000 0.000) 2.004 23.223 ( -1.262 0.000 0.000) 1.262 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 34.560 0.000 0.000) 34.560 3.011 ( 44.922 0.000 0.000) 44.922 3.494 ( 50.941 0.000 0.000) 50.941 3.691 ( 10.934 0.000 0.000) 10.934 3.956 ( 21.334 0.000 0.000) 21.334 4.235 ( 20.399 0.000 0.000) 20.399 4.725 ( -4.692 0.000 0.000) 4.692 5.027 ( -7.859 0.000 0.000) 7.859 5.387 ( 1.569 0.000 0.000) 1.569 5.550 ( 13.510 0.000 0.000) 13.510 6.235 ( -16.776 0.000 0.000) 16.776 6.673 ( -6.668 0.000 0.000) 6.668 6.987 ( -1.150 0.000 0.000) 1.150 7.147 ( -12.646 0.000 0.000) 12.646 7.259 ( 0.685 0.000 0.000) 0.685 7.515 ( -13.884 0.000 0.000) 13.884 7.880 ( -18.059 0.000 0.000) 18.059 7.981 ( 9.543 0.000 0.000) 9.543 8.359 ( 6.410 0.000 0.000) 6.410 8.527 ( 18.790 0.000 0.000) 18.790 8.819 ( -5.653 0.000 0.000) 5.653 8.865 ( -16.189 0.000 0.000) 16.189 9.314 ( -11.037 0.000 0.000) 11.037 9.799 ( -7.655 0.000 0.000) 7.655 10.143 ( 6.193 0.000 0.000) 6.193 10.404 ( -12.312 0.000 0.000) 12.312 11.070 ( 15.248 0.000 0.000) 15.248 11.148 ( -4.965 0.000 0.000) 4.965 11.377 ( -3.029 0.000 0.000) 3.029 11.910 ( 5.551 0.000 0.000) 5.551 13.595 ( -3.823 0.000 0.000) 3.823 13.729 ( -4.107 0.000 0.000) 4.107 14.890 ( -2.770 0.000 0.000) 2.770 15.026 ( -3.910 0.000 0.000) 3.910 15.064 ( 11.896 0.000 0.000) 11.896 15.343 ( -3.352 0.000 0.000) 3.352 15.910 ( -6.927 0.000 0.000) 6.927 16.180 ( -23.081 0.000 0.000) 23.081 16.268 ( -8.493 0.000 0.000) 8.493 16.474 ( -2.402 0.000 0.000) 2.402 16.855 ( -19.026 0.000 0.000) 19.026 17.618 ( -19.944 0.000 0.000) 19.944 18.265 ( 9.135 0.000 0.000) 9.135 18.543 ( 2.207 0.000 0.000) 2.207 19.362 ( -4.389 0.000 0.000) 4.389 19.500 ( 7.167 0.000 0.000) 7.167 19.720 ( 3.868 0.000 0.000) 3.868 19.806 ( -3.328 0.000 0.000) 3.328 21.186 ( 3.716 0.000 0.000) 3.716 21.502 ( 2.133 0.000 0.000) 2.133 21.512 ( 21.690 0.000 0.000) 21.690 22.643 ( -3.939 0.000 0.000) 3.939 23.192 ( 1.779 0.000 0.000) 1.779 23.205 ( -0.416 0.000 0.000) 0.416 ======================= Grid point 4 (5/63) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.850 ( 30.281 0.000 0.000) 30.281 3.791 ( 34.501 0.000 0.000) 34.501 3.851 ( 3.278 0.000 0.000) 3.278 4.346 ( 34.968 0.000 0.000) 34.968 4.400 ( 23.815 0.000 0.000) 23.815 4.529 ( 9.015 0.000 0.000) 9.015 4.710 ( 3.093 0.000 0.000) 3.093 4.929 ( -0.222 0.000 0.000) 0.222 5.376 ( -3.753 0.000 0.000) 3.753 5.860 ( 17.386 0.000 0.000) 17.386 5.860 ( -21.234 0.000 0.000) 21.234 6.539 ( -7.326 0.000 0.000) 7.326 6.936 ( -2.557 0.000 0.000) 2.557 6.956 ( -4.450 0.000 0.000) 4.450 7.254 ( -0.908 0.000 0.000) 0.908 7.265 ( -11.822 0.000 0.000) 11.822 7.582 ( -12.392 0.000 0.000) 12.392 8.189 ( 1.653 0.000 0.000) 1.653 8.211 ( -12.147 0.000 0.000) 12.147 8.631 ( -5.502 0.000 0.000) 5.502 8.702 ( -6.081 0.000 0.000) 6.081 8.941 ( 22.810 0.000 0.000) 22.810 9.057 ( -14.959 0.000 0.000) 14.959 9.805 ( 6.996 0.000 0.000) 6.996 10.128 ( -16.031 0.000 0.000) 16.031 10.205 ( 0.200 0.000 0.000) 0.200 11.081 ( -1.739 0.000 0.000) 1.739 11.285 ( -5.965 0.000 0.000) 5.965 11.375 ( 15.600 0.000 0.000) 15.600 11.957 ( -1.061 0.000 0.000) 1.061 13.551 ( -0.686 0.000 0.000) 0.686 13.654 ( -3.464 0.000 0.000) 3.464 14.850 ( -1.185 0.000 0.000) 1.185 14.950 ( -3.791 0.000 0.000) 3.791 15.282 ( 10.412 0.000 0.000) 10.412 15.311 ( 0.326 0.000 0.000) 0.326 15.773 ( -7.217 0.000 0.000) 7.217 15.791 ( -16.894 0.000 0.000) 16.894 16.095 ( -8.402 0.000 0.000) 8.402 16.275 ( -15.063 0.000 0.000) 15.063 16.724 ( 3.275 0.000 0.000) 3.275 17.290 ( -14.254 0.000 0.000) 14.254 18.447 ( 8.899 0.000 0.000) 8.899 18.580 ( 1.746 0.000 0.000) 1.746 19.302 ( -1.178 0.000 0.000) 1.178 19.604 ( 3.778 0.000 0.000) 3.778 19.687 ( -6.498 0.000 0.000) 6.498 19.745 ( -2.868 0.000 0.000) 2.868 21.290 ( 6.516 0.000 0.000) 6.516 21.526 ( 0.077 0.000 0.000) 0.077 21.891 ( 17.246 0.000 0.000) 17.246 22.546 ( -6.206 0.000 0.000) 6.206 23.207 ( 0.460 0.000 0.000) 0.460 23.219 ( 0.913 0.000 0.000) 0.913 ======================= Grid point 5 (6/63) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( 23.947 0.000 0.000) 23.947 3.753 ( -13.223 0.000 0.000) 13.223 4.320 ( 19.616 0.000 0.000) 19.616 4.560 ( -5.245 0.000 0.000) 5.245 4.798 ( 10.284 0.000 0.000) 10.284 4.812 ( 5.456 0.000 0.000) 5.456 4.851 ( 21.630 0.000 0.000) 21.630 5.071 ( 13.867 0.000 0.000) 13.867 5.209 ( -13.175 0.000 0.000) 13.175 5.439 ( -21.294 0.000 0.000) 21.294 6.162 ( 12.893 0.000 0.000) 12.893 6.377 ( -9.566 0.000 0.000) 9.566 6.938 ( 3.317 0.000 0.000) 3.317 7.061 ( -8.890 0.000 0.000) 8.890 7.065 ( 14.951 0.000 0.000) 14.951 7.236 ( -1.186 0.000 0.000) 1.186 7.417 ( -2.983 0.000 0.000) 2.983 7.673 ( -27.326 0.000 0.000) 27.326 8.447 ( 13.037 0.000 0.000) 13.037 8.583 ( 0.563 0.000 0.000) 0.563 8.596 ( -4.551 0.000 0.000) 4.551 8.758 ( -15.004 0.000 0.000) 15.004 9.382 ( 22.000 0.000 0.000) 22.000 9.784 ( -19.291 0.000 0.000) 19.291 9.989 ( 10.052 0.000 0.000) 10.052 10.149 ( -5.850 0.000 0.000) 5.850 11.086 ( 2.346 0.000 0.000) 2.346 11.167 ( -5.608 0.000 0.000) 5.608 11.658 ( 13.082 0.000 0.000) 13.082 11.867 ( -8.025 0.000 0.000) 8.025 13.560 ( 1.371 0.000 0.000) 1.371 13.598 ( -2.409 0.000 0.000) 2.409 14.847 ( 0.935 0.000 0.000) 0.935 14.884 ( -2.761 0.000 0.000) 2.761 15.364 ( 5.339 0.000 0.000) 5.339 15.468 ( 8.870 0.000 0.000) 8.870 15.522 ( -10.932 0.000 0.000) 10.932 15.629 ( -7.716 0.000 0.000) 7.716 15.983 ( -2.104 0.000 0.000) 2.104 16.038 ( -7.927 0.000 0.000) 7.927 16.852 ( 8.746 0.000 0.000) 8.746 17.046 ( -11.175 0.000 0.000) 11.175 18.578 ( 4.017 0.000 0.000) 4.017 18.606 ( 0.521 0.000 0.000) 0.521 19.344 ( 5.909 0.000 0.000) 5.909 19.512 ( -10.176 0.000 0.000) 10.176 19.659 ( 2.121 0.000 0.000) 2.121 19.697 ( -2.080 0.000 0.000) 2.080 21.414 ( 5.706 0.000 0.000) 5.706 21.499 ( -2.892 0.000 0.000) 2.892 22.183 ( 12.924 0.000 0.000) 12.924 22.397 ( -9.199 0.000 0.000) 9.199 23.219 ( 0.652 0.000 0.000) 0.652 23.227 ( -0.076 0.000 0.000) 0.076 ======================= Grid point 12 (7/63) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 18.603 18.603 0.000) 26.308 1.082 ( 27.238 27.238 0.000) 38.520 2.138 ( 52.347 52.347 0.000) 74.030 3.326 ( 2.211 2.211 0.000) 3.126 3.490 ( 10.380 10.380 0.000) 14.680 3.549 ( 14.407 14.407 0.000) 20.375 5.121 ( -2.966 -2.966 0.000) 4.195 5.127 ( -2.035 -2.035 0.000) 2.877 5.292 ( -3.711 -3.711 0.000) 5.248 5.292 ( -0.089 -0.089 0.000) 0.125 6.671 ( -3.312 -3.312 0.000) 4.684 6.756 ( 3.537 3.537 0.000) 5.002 6.886 ( 0.789 0.789 0.000) 1.116 7.248 ( -0.814 -0.814 0.000) 1.152 7.563 ( -0.363 -0.363 0.000) 0.513 7.743 ( 0.820 0.820 0.000) 1.160 7.794 ( 7.313 7.313 0.000) 10.343 8.030 ( -2.472 -2.472 0.000) 3.496 8.119 ( -1.158 -1.158 0.000) 1.637 8.598 ( -8.504 -8.504 0.000) 12.026 8.761 ( -14.203 -14.203 0.000) 20.086 9.428 ( -7.834 -7.834 0.000) 11.079 9.474 ( 5.190 5.190 0.000) 7.339 9.738 ( 8.083 8.083 0.000) 11.431 10.395 ( -8.440 -8.440 0.000) 11.936 10.669 ( 5.456 5.456 0.000) 7.716 10.687 ( -2.166 -2.166 0.000) 3.063 11.269 ( -6.045 -6.045 0.000) 8.550 11.396 ( 6.524 6.524 0.000) 9.226 11.672 ( 4.750 4.750 0.000) 6.718 13.721 ( -6.494 -6.494 0.000) 9.185 13.903 ( 0.914 0.914 0.000) 1.292 14.686 ( 6.829 6.829 0.000) 9.657 15.043 ( 1.122 1.122 0.000) 1.586 15.074 ( -4.293 -4.293 0.000) 6.072 15.464 ( -4.103 -4.103 0.000) 5.803 16.102 ( -3.103 -3.103 0.000) 4.389 16.432 ( -2.471 -2.471 0.000) 3.495 16.474 ( 0.299 0.299 0.000) 0.423 17.109 ( -18.499 -18.499 0.000) 26.162 17.570 ( -19.806 -19.806 0.000) 28.009 17.823 ( 1.421 1.421 0.000) 2.010 18.694 ( -8.151 -8.151 0.000) 11.527 18.738 ( 15.172 15.172 0.000) 21.456 18.881 ( -0.859 -0.859 0.000) 1.215 19.167 ( -0.081 -0.081 0.000) 0.115 19.497 ( -2.363 -2.363 0.000) 3.342 19.880 ( -0.281 -0.281 0.000) 0.397 20.806 ( 18.282 18.282 0.000) 25.855 21.138 ( -0.662 -0.662 0.000) 0.937 21.425 ( 1.870 1.870 0.000) 2.644 22.725 ( -0.958 -0.958 0.000) 1.355 23.122 ( 0.104 0.104 0.000) 0.147 23.251 ( -0.152 -0.152 0.000) 0.215 ======================= Grid point 13 (8/63) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 50.612 -24.670 0.000) 56.305 1.684 ( 32.879 16.226 0.000) 36.665 3.128 ( 48.588 43.442 0.000) 65.177 3.424 ( 7.656 -2.311 0.000) 7.997 3.745 ( 15.677 11.852 0.000) 19.653 3.911 ( 21.165 11.337 0.000) 24.010 4.927 ( -9.575 5.222 0.000) 10.906 5.170 ( -7.515 -1.676 0.000) 7.700 5.250 ( 8.880 -8.190 0.000) 12.080 5.321 ( 2.063 -2.071 0.000) 2.923 6.475 ( -14.724 -5.398 0.000) 15.682 6.859 ( -3.746 4.951 0.000) 6.209 6.887 ( 6.453 -1.803 0.000) 6.700 7.216 ( -2.282 -1.300 0.000) 2.626 7.463 ( -7.942 6.492 0.000) 10.257 7.792 ( 4.026 -2.756 0.000) 4.879 7.889 ( -10.494 9.038 0.000) 13.850 8.042 ( 14.046 -5.098 0.000) 14.943 8.215 ( 10.721 -3.692 0.000) 11.339 8.272 ( -18.951 0.240 0.000) 18.952 8.638 ( -3.355 -18.707 0.000) 19.006 9.204 ( -13.732 -5.869 0.000) 14.934 9.495 ( -2.555 7.907 0.000) 8.310 9.943 ( 10.206 -1.650 0.000) 10.338 10.125 ( -16.091 0.949 0.000) 16.119 10.598 ( -7.094 -0.291 0.000) 7.100 10.830 ( 10.878 2.776 0.000) 11.227 11.166 ( -4.567 -5.995 0.000) 7.536 11.504 ( 3.364 8.595 0.000) 9.230 11.793 ( 7.105 2.681 0.000) 7.594 13.600 ( -5.463 -6.186 0.000) 8.253 13.887 ( -2.299 4.793 0.000) 5.316 14.860 ( 10.525 3.386 0.000) 11.056 14.950 ( -5.669 -1.560 0.000) 5.879 15.077 ( -0.094 -0.431 0.000) 0.441 15.368 ( -5.127 -5.157 0.000) 7.272 16.020 ( -5.186 -1.746 0.000) 5.472 16.352 ( -6.029 -4.658 0.000) 7.619 16.482 ( 0.579 0.535 0.000) 0.789 16.679 ( -23.434 -1.752 0.000) 23.500 17.160 ( -20.870 -13.089 0.000) 24.636 17.950 ( 8.993 -7.936 0.000) 11.994 18.228 ( -27.739 12.063 0.000) 30.248 18.756 ( -4.591 18.867 0.000) 19.417 19.111 ( 13.557 -18.259 0.000) 22.741 19.367 ( 7.590 -11.696 0.000) 13.943 19.459 ( 3.016 -3.025 0.000) 4.272 19.846 ( -2.943 -2.035 0.000) 3.578 21.143 ( 1.153 -0.233 0.000) 1.177 21.208 ( 21.445 13.522 0.000) 25.352 21.472 ( 2.677 1.776 0.000) 3.212 22.696 ( -2.139 -0.720 0.000) 2.257 23.124 ( 0.120 -2.214 0.000) 2.217 23.243 ( -0.537 0.963 0.000) 1.102 ======================= Grid point 14 (9/63) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 32.077 10.207 0.000) 33.662 2.524 ( 50.813 -30.497 0.000) 59.262 3.610 ( 10.925 -5.600 0.000) 12.276 3.984 ( 38.265 31.083 0.000) 49.299 4.081 ( 18.154 10.062 0.000) 20.756 4.296 ( 16.594 5.440 0.000) 17.463 4.794 ( -3.349 7.310 0.000) 8.041 5.019 ( -7.162 -0.844 0.000) 7.211 5.363 ( 1.794 -1.976 0.000) 2.669 5.484 ( 15.410 -5.333 0.000) 16.307 6.125 ( -20.720 -12.026 0.000) 23.957 6.756 ( -6.492 7.150 0.000) 9.658 6.966 ( 1.824 0.714 0.000) 1.959 7.114 ( -8.543 -2.149 0.000) 8.809 7.333 ( -4.284 5.752 0.000) 7.172 7.656 ( -13.061 11.596 0.000) 17.466 7.813 ( -8.958 -4.634 0.000) 10.086 8.008 ( -0.018 -0.255 0.000) 0.256 8.232 ( 1.644 -10.876 0.000) 11.000 8.519 ( 19.776 -0.566 0.000) 19.785 8.554 ( -6.388 -16.147 0.000) 17.364 8.956 ( -8.873 0.167 0.000) 8.875 9.389 ( -8.962 7.105 0.000) 11.437 9.839 ( -9.531 2.209 0.000) 9.784 10.115 ( 5.766 -2.682 0.000) 6.360 10.411 ( -12.062 0.714 0.000) 12.083 11.079 ( 14.370 0.748 0.000) 14.390 11.098 ( -2.166 -2.484 0.000) 3.296 11.511 ( -2.548 11.044 0.000) 11.335 11.915 ( 4.534 0.476 0.000) 4.559 13.522 ( -2.308 -4.412 0.000) 4.979 13.824 ( -3.967 6.687 0.000) 7.775 14.856 ( -3.777 -3.345 0.000) 5.045 15.048 ( -2.802 2.156 0.000) 3.536 15.075 ( 11.145 1.195 0.000) 11.209 15.291 ( -2.349 -4.461 0.000) 5.042 15.907 ( -6.312 -0.443 0.000) 6.327 16.199 ( -9.182 -6.321 0.000) 11.147 16.238 ( -21.415 4.747 0.000) 21.935 16.484 ( -1.915 0.781 0.000) 2.068 16.805 ( -13.792 -4.124 0.000) 14.396 17.724 ( -23.174 9.271 0.000) 24.959 18.140 ( 10.278 -8.585 0.000) 13.392 18.682 ( -2.736 9.743 0.000) 10.120 19.335 ( -3.660 -3.123 0.000) 4.811 19.337 ( 9.515 -15.296 0.000) 18.014 19.608 ( 4.712 -9.741 0.000) 10.820 19.778 ( -3.809 -2.934 0.000) 4.808 21.190 ( 3.946 0.548 0.000) 3.984 21.519 ( 1.893 1.416 0.000) 2.364 21.605 ( 18.989 8.485 0.000) 20.799 22.639 ( -3.763 -0.401 0.000) 3.784 23.130 ( 0.552 -3.898 0.000) 3.937 23.233 ( -0.512 0.339 0.000) 0.614 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( 28.585 6.331 0.000) 29.277 3.453 ( 43.729 -25.962 0.000) 50.856 3.799 ( 6.161 -4.821 0.000) 7.823 4.411 ( 15.068 0.777 0.000) 15.088 4.516 ( 8.631 -0.443 0.000) 8.642 4.560 ( 16.998 11.598 0.000) 20.578 4.799 ( 3.314 9.118 0.000) 9.701 4.954 ( 2.739 2.497 0.000) 3.706 5.353 ( -4.607 -2.301 0.000) 5.150 5.707 ( -20.725 -14.343 0.000) 25.204 5.836 ( 19.619 -1.171 0.000) 19.654 6.612 ( -8.411 6.522 0.000) 10.644 6.963 ( -4.385 1.201 0.000) 4.547 6.982 ( 0.747 5.357 0.000) 5.409 7.284 ( -1.098 2.260 0.000) 2.513 7.399 ( -12.962 11.399 0.000) 17.261 7.558 ( -13.253 -3.026 0.000) 13.594 8.006 ( -17.028 -16.266 0.000) 23.549 8.173 ( 7.356 -2.596 0.000) 7.801 8.463 ( -1.022 -8.519 0.000) 8.580 8.861 ( -3.957 7.972 0.000) 8.900 8.943 ( 22.987 0.362 0.000) 22.990 9.138 ( -15.718 5.450 0.000) 16.636 9.804 ( 5.157 -0.039 0.000) 5.157 10.136 ( -16.096 0.940 0.000) 16.123 10.173 ( 0.073 -3.149 0.000) 3.149 11.088 ( 1.215 2.143 0.000) 2.463 11.369 ( 15.023 -0.636 0.000) 15.037 11.417 ( -6.698 11.683 0.000) 13.467 11.946 ( -1.635 -1.126 0.000) 1.985 13.515 ( 1.461 -1.553 0.000) 2.133 13.741 ( -4.493 6.621 0.000) 8.001 14.812 ( -0.648 -2.991 0.000) 3.060 14.976 ( -4.329 1.889 0.000) 4.723 15.283 ( 10.131 0.139 0.000) 10.132 15.288 ( 2.213 -1.542 0.000) 2.697 15.778 ( -7.035 0.203 0.000) 7.038 15.859 ( -17.386 5.846 0.000) 18.343 16.032 ( -6.936 -4.830 0.000) 8.452 16.316 ( -13.494 3.113 0.000) 13.849 16.724 ( 3.869 -0.028 0.000) 3.869 17.341 ( -16.465 4.835 0.000) 17.161 18.339 ( 9.803 -8.013 0.000) 12.661 18.643 ( -1.656 3.290 0.000) 3.683 19.285 ( -0.747 -1.651 0.000) 1.812 19.484 ( 5.801 -11.642 0.000) 13.007 19.603 ( -4.685 -7.717 0.000) 9.028 19.705 ( -3.589 -4.058 0.000) 5.417 21.293 ( 6.195 0.232 0.000) 6.199 21.536 ( -0.331 0.772 0.000) 0.840 21.939 ( 15.434 4.533 0.000) 16.086 22.546 ( -5.960 -0.005 0.000) 5.960 23.147 ( 1.188 -4.434 0.000) 4.590 23.221 ( -0.800 -1.374 0.000) 1.590 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.415 ( 22.520 3.356 0.000) 22.768 3.755 ( -11.136 0.108 0.000) 11.137 4.171 ( 28.783 -14.433 0.000) 32.199 4.538 ( -8.706 -2.893 0.000) 9.174 4.712 ( 17.787 -11.219 0.000) 21.029 4.745 ( 7.674 -3.869 0.000) 8.594 4.859 ( -1.201 2.175 0.000) 2.484 5.079 ( -11.787 -8.561 0.000) 14.568 5.160 ( 5.441 1.627 0.000) 5.679 5.397 ( -12.331 -2.765 0.000) 12.637 6.183 ( 14.996 2.710 0.000) 15.239 6.426 ( -10.774 4.895 0.000) 11.834 7.006 ( 8.765 -3.450 0.000) 9.420 7.029 ( 4.668 8.609 0.000) 9.793 7.172 ( -9.917 10.158 0.000) 14.197 7.223 ( -9.744 -5.032 0.000) 10.966 7.408 ( 3.077 0.327 0.000) 3.095 7.626 ( -17.492 -3.555 0.000) 17.849 8.362 ( 9.747 -5.912 0.000) 11.400 8.474 ( -0.293 -3.487 0.000) 3.499 8.772 ( -3.203 9.159 0.000) 9.703 8.852 ( -11.448 6.485 0.000) 13.157 9.385 ( 22.076 0.526 0.000) 22.082 9.790 ( -19.439 0.740 0.000) 19.453 9.963 ( 9.329 -2.369 0.000) 9.625 10.116 ( -5.767 -3.171 0.000) 6.581 11.148 ( 5.000 6.689 0.000) 8.351 11.273 ( -7.458 10.133 0.000) 12.581 11.644 ( 12.773 -1.462 0.000) 12.857 11.850 ( -8.066 -1.714 0.000) 8.246 13.569 ( 3.835 1.732 0.000) 4.208 13.653 ( -4.517 4.758 0.000) 6.560 14.829 ( 2.274 -1.272 0.000) 2.606 14.892 ( -4.003 0.570 0.000) 4.043 15.379 ( 7.157 1.508 0.000) 7.314 15.467 ( 8.921 -0.239 0.000) 8.924 15.569 ( -12.417 4.181 0.000) 13.102 15.632 ( -8.007 -0.111 0.000) 8.008 15.969 ( 1.026 -0.348 0.000) 1.083 16.076 ( -9.719 3.283 0.000) 10.259 16.860 ( 9.165 0.732 0.000) 9.195 17.067 ( -12.167 2.002 0.000) 12.330 18.503 ( 6.821 -6.073 0.000) 9.133 18.600 ( -3.250 -2.065 0.000) 3.850 19.326 ( 5.071 -1.775 0.000) 5.373 19.465 ( -8.292 -4.362 0.000) 9.369 19.573 ( 3.731 -8.385 0.000) 9.177 19.639 ( -3.238 -5.832 0.000) 6.671 21.413 ( 5.704 -0.187 0.000) 5.707 21.501 ( -3.248 0.080 0.000) 3.249 22.205 ( 11.913 2.009 0.000) 12.082 22.404 ( -8.712 0.660 0.000) 8.737 23.173 ( 1.471 -4.106 0.000) 4.362 23.201 ( -1.255 -3.040 0.000) 3.289 ======================= Grid point 24 (12/63) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 17.266 17.266 0.000) 24.418 2.092 ( 24.395 24.395 0.000) 34.499 3.426 ( 2.674 2.674 0.000) 3.782 3.924 ( 36.887 36.887 0.000) 52.166 4.009 ( 14.709 14.709 0.000) 20.802 4.178 ( 14.140 14.140 0.000) 19.997 5.067 ( 1.054 1.054 0.000) 1.491 5.100 ( -5.356 -5.356 0.000) 7.575 5.111 ( 4.043 4.043 0.000) 5.717 5.304 ( 0.621 0.621 0.000) 0.879 6.219 ( -19.522 -19.522 0.000) 27.609 6.927 ( 1.156 1.156 0.000) 1.635 6.939 ( 5.656 5.656 0.000) 7.999 7.165 ( -4.272 -4.272 0.000) 6.042 7.525 ( -1.678 -1.678 0.000) 2.374 7.779 ( 0.799 0.799 0.000) 1.129 7.960 ( -2.437 -2.437 0.000) 3.446 8.042 ( -2.849 -2.849 0.000) 4.030 8.192 ( 10.685 10.685 0.000) 15.111 8.221 ( -10.399 -10.399 0.000) 14.706 8.338 ( -6.261 -6.261 0.000) 8.855 9.017 ( -9.442 -9.442 0.000) 13.352 9.620 ( 0.214 0.214 0.000) 0.303 9.938 ( 2.204 2.204 0.000) 3.118 10.042 ( -7.659 -7.659 0.000) 10.831 10.566 ( -3.970 -3.970 0.000) 5.614 10.916 ( 6.723 6.723 0.000) 9.507 11.088 ( -1.653 -1.653 0.000) 2.337 11.664 ( 6.746 6.746 0.000) 9.540 11.863 ( 3.985 3.985 0.000) 5.635 13.500 ( -3.722 -3.722 0.000) 5.264 13.950 ( 1.433 1.433 0.000) 2.026 14.868 ( -5.541 -5.541 0.000) 7.837 14.960 ( 6.787 6.787 0.000) 9.598 15.101 ( 1.816 1.816 0.000) 2.568 15.259 ( -5.313 -5.313 0.000) 7.514 15.970 ( -3.444 -3.444 0.000) 4.870 16.224 ( -8.203 -8.203 0.000) 11.601 16.494 ( 0.704 0.704 0.000) 0.995 16.568 ( -10.143 -10.143 0.000) 14.345 16.909 ( -11.726 -11.726 0.000) 16.583 17.896 ( 2.238 2.238 0.000) 3.164 18.307 ( -11.482 -11.482 0.000) 16.238 18.844 ( -0.844 -0.844 0.000) 1.194 18.999 ( -2.137 -2.137 0.000) 3.022 19.166 ( 0.055 0.055 0.000) 0.078 19.423 ( -0.683 -0.683 0.000) 0.965 19.786 ( -4.002 -4.002 0.000) 5.660 21.156 ( 1.712 1.712 0.000) 2.422 21.505 ( 15.786 15.786 0.000) 22.325 21.512 ( 2.093 2.093 0.000) 2.959 22.673 ( -1.736 -1.736 0.000) 2.455 23.082 ( -1.913 -1.913 0.000) 2.706 23.243 ( -0.928 -0.928 0.000) 1.312 ======================= Grid point 25 (13/63) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 42.252 -14.176 0.000) 44.567 2.590 ( 26.157 16.851 0.000) 31.116 3.526 ( 7.381 -2.562 0.000) 7.813 4.283 ( 12.056 9.662 0.000) 15.450 4.387 ( 6.856 3.349 0.000) 7.630 4.500 ( 20.377 19.034 0.000) 27.884 4.997 ( -3.775 -1.101 0.000) 3.933 5.010 ( -0.402 14.029 0.000) 14.035 5.331 ( 1.502 -0.915 0.000) 1.759 5.420 ( 21.108 1.136 0.000) 21.139 5.784 ( -23.878 -21.636 0.000) 32.222 6.891 ( -5.046 5.651 0.000) 7.576 7.047 ( 4.855 6.539 0.000) 8.144 7.066 ( -4.879 -3.396 0.000) 5.945 7.428 ( -6.897 3.054 0.000) 7.543 7.737 ( -10.831 -4.737 0.000) 11.821 7.858 ( -4.279 -11.408 0.000) 12.184 7.867 ( -11.677 7.945 0.000) 14.123 8.049 ( -4.424 -10.245 0.000) 11.159 8.309 ( 0.960 -5.739 0.000) 5.819 8.536 ( 21.122 3.936 0.000) 21.485 8.930 ( 0.925 -0.984 0.000) 1.350 9.479 ( -12.928 -1.043 0.000) 12.970 9.868 ( -6.201 2.477 0.000) 6.677 10.044 ( 4.473 -4.543 0.000) 6.375 10.425 ( -10.535 0.174 0.000) 10.536 11.098 ( 11.623 1.466 0.000) 11.715 11.099 ( 2.672 2.842 0.000) 3.901 11.736 ( 0.313 10.838 0.000) 10.842 11.924 ( 1.756 0.333 0.000) 1.787 13.468 ( 0.601 -0.811 0.000) 1.009 13.943 ( -2.075 5.042 0.000) 5.452 14.778 ( -3.085 -3.993 0.000) 5.046 15.097 ( -3.229 2.489 0.000) 4.077 15.114 ( 8.701 2.910 0.000) 9.174 15.206 ( 0.911 -3.692 0.000) 3.802 15.885 ( -5.431 -2.299 0.000) 5.897 16.060 ( -7.717 -6.953 0.000) 10.387 16.301 ( -16.375 0.319 0.000) 16.378 16.501 ( -1.172 1.088 0.000) 1.599 16.723 ( -6.412 -4.066 0.000) 7.593 17.893 ( -24.680 5.558 0.000) 25.298 18.006 ( 8.138 -4.366 0.000) 9.235 18.820 ( -9.711 2.477 0.000) 10.022 18.999 ( 11.112 -16.416 0.000) 19.823 19.230 ( 1.213 -6.473 0.000) 6.586 19.443 ( 1.837 -5.450 0.000) 5.751 19.696 ( -5.061 -5.316 0.000) 7.340 21.209 ( 3.764 1.449 0.000) 4.034 21.544 ( 0.993 0.905 0.000) 1.344 21.796 ( 13.941 10.348 0.000) 17.362 22.625 ( -3.271 -1.172 0.000) 3.475 23.054 ( -0.903 -3.729 0.000) 3.837 23.211 ( -2.178 -2.436 0.000) 3.267 ======================= Grid point 26 (14/63) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.942 ( 46.590 -24.491 0.000) 52.635 3.084 ( 24.069 10.756 0.000) 26.363 3.691 ( 8.304 -5.564 0.000) 9.996 4.415 ( 1.690 -0.675 0.000) 1.819 4.480 ( 4.172 -2.908 0.000) 5.086 4.671 ( -1.936 -0.743 0.000) 2.074 5.014 ( 5.157 2.745 0.000) 5.842 5.018 ( -1.875 10.473 0.000) 10.639 5.249 ( -17.109 -11.704 0.000) 20.729 5.420 ( -5.437 -9.438 0.000) 10.892 5.870 ( 23.637 5.667 0.000) 24.306 6.744 ( -9.144 5.765 0.000) 10.809 6.992 ( -2.839 0.009 0.000) 2.839 7.130 ( 4.140 8.900 0.000) 9.816 7.303 ( -7.026 -0.429 0.000) 7.039 7.444 ( -12.131 -6.329 0.000) 13.683 7.625 ( -12.745 10.340 0.000) 16.412 7.762 ( -9.501 -6.849 0.000) 11.712 8.053 ( 6.776 -8.950 0.000) 11.226 8.383 ( 5.644 -0.318 0.000) 5.653 8.967 ( 0.091 3.140 0.000) 3.141 8.971 ( 23.056 3.156 0.000) 23.271 9.181 ( -16.175 -2.225 0.000) 16.328 9.820 ( 1.738 2.148 0.000) 2.763 10.093 ( 0.058 -4.669 0.000) 4.670 10.167 ( -15.781 2.115 0.000) 15.922 11.188 ( 6.365 8.110 0.000) 10.310 11.347 ( 13.460 -1.626 0.000) 13.558 11.678 ( -5.939 13.973 0.000) 15.183 11.913 ( -3.148 -2.271 0.000) 3.881 13.521 ( 4.672 2.377 0.000) 5.242 13.876 ( -4.684 6.871 0.000) 8.316 14.760 ( 1.184 -1.935 0.000) 2.268 15.010 ( -5.030 1.758 0.000) 5.328 15.269 ( 5.237 -0.486 0.000) 5.259 15.285 ( 8.706 0.004 0.000) 8.706 15.757 ( -7.481 -2.927 0.000) 8.033 15.962 ( -1.774 -1.295 0.000) 2.196 15.966 ( -17.350 3.978 0.000) 17.800 16.380 ( -10.406 3.671 0.000) 11.035 16.719 ( 5.202 -0.579 0.000) 5.234 17.450 ( -20.183 5.331 0.000) 20.875 18.184 ( 9.620 -7.281 0.000) 12.065 18.657 ( -7.389 -2.431 0.000) 7.779 19.201 ( 9.266 -15.938 0.000) 18.435 19.240 ( 0.826 -2.812 0.000) 2.931 19.444 ( -2.215 -7.228 0.000) 7.559 19.593 ( -5.484 -7.208 0.000) 9.057 21.299 ( 5.297 0.428 0.000) 5.314 21.543 ( -1.214 -0.275 0.000) 1.245 22.045 ( 11.697 5.834 0.000) 13.071 22.542 ( -5.289 -0.456 0.000) 5.308 23.050 ( 0.477 -5.274 0.000) 5.295 23.163 ( -2.639 -4.319 0.000) 5.061 ======================= Grid point 27 (15/63) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.503 ( 18.400 5.439 0.000) 19.187 3.749 ( -5.046 -0.995 0.000) 5.143 3.801 ( 39.976 -22.577 0.000) 45.910 4.409 ( -20.168 -11.444 0.000) 23.188 4.485 ( 9.509 -11.089 0.000) 14.608 4.643 ( 7.794 -6.364 0.000) 10.062 4.796 ( -20.422 -17.281 0.000) 26.752 4.862 ( -12.579 -2.577 0.000) 12.841 5.221 ( 8.918 2.967 0.000) 9.399 5.358 ( -4.568 -1.295 0.000) 4.748 6.289 ( 18.460 8.350 0.000) 20.261 6.562 ( -10.213 8.949 0.000) 13.579 6.970 ( 1.513 -1.359 0.000) 2.034 7.089 ( -10.737 -4.104 0.000) 11.494 7.229 ( 6.514 10.856 0.000) 12.660 7.394 ( -10.494 11.322 0.000) 15.437 7.408 ( 4.751 -1.199 0.000) 4.900 7.558 ( -9.976 -3.658 0.000) 10.625 8.259 ( 12.785 -4.523 0.000) 13.561 8.445 ( -2.669 -0.325 0.000) 2.688 8.899 ( -4.277 2.720 0.000) 5.069 8.940 ( -6.943 2.117 0.000) 7.258 9.413 ( 22.149 2.783 0.000) 22.323 9.821 ( -19.590 2.648 0.000) 19.768 9.918 ( 7.017 -1.619 0.000) 7.202 10.043 ( -5.004 -3.788 0.000) 6.276 11.340 ( 9.077 12.573 0.000) 15.507 11.524 ( -9.298 14.720 0.000) 17.411 11.600 ( 12.083 -3.069 0.000) 12.467 11.801 ( -8.289 -3.309 0.000) 8.925 13.635 ( 6.684 4.997 0.000) 8.346 13.766 ( -6.432 6.678 0.000) 9.272 14.815 ( 4.216 0.170 0.000) 4.219 14.910 ( -5.195 1.459 0.000) 5.396 15.414 ( 9.800 1.625 0.000) 9.934 15.449 ( 8.152 -1.970 0.000) 8.387 15.605 ( -7.985 -2.875 0.000) 8.487 15.652 ( -14.554 3.546 0.000) 14.979 15.999 ( 5.510 3.833 0.000) 6.712 16.163 ( -10.730 5.801 0.000) 12.197 16.875 ( 10.296 0.660 0.000) 10.318 17.115 ( -14.534 2.552 0.000) 14.756 18.364 ( 8.690 -7.790 0.000) 11.671 18.518 ( -7.270 -6.141 0.000) 9.517 19.282 ( 3.581 -2.562 0.000) 4.403 19.358 ( 7.092 -12.935 0.000) 14.752 19.369 ( -4.851 -4.882 0.000) 6.882 19.483 ( -5.926 -9.798 0.000) 11.451 21.405 ( 5.324 -0.626 0.000) 5.360 21.495 ( -3.689 -0.895 0.000) 3.796 22.252 ( 9.620 2.617 0.000) 9.969 22.418 ( -7.494 0.655 0.000) 7.522 23.072 ( 1.705 -6.059 0.000) 6.294 23.113 ( -2.460 -5.712 0.000) 6.219 ======================= Grid point 36 (16/63) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 14.972 14.972 0.000) 21.173 2.947 ( 19.199 19.199 0.000) 27.152 3.521 ( 2.116 2.116 0.000) 2.992 4.408 ( -0.295 -0.295 0.000) 0.417 4.411 ( 2.528 2.528 0.000) 3.576 4.684 ( 0.033 0.033 0.000) 0.047 5.001 ( 1.808 1.808 0.000) 2.558 5.209 ( 3.101 3.101 0.000) 4.386 5.332 ( 0.617 0.617 0.000) 0.872 5.337 ( -22.782 -22.782 0.000) 32.218 5.626 ( 19.900 19.900 0.000) 28.144 6.935 ( -9.144 -9.144 0.000) 12.932 6.962 ( 0.439 0.439 0.000) 0.621 7.179 ( 6.522 6.522 0.000) 9.224 7.432 ( -2.999 -2.999 0.000) 4.241 7.568 ( -6.623 -6.623 0.000) 9.366 7.792 ( -0.571 -0.571 0.000) 0.808 7.822 ( -9.319 -9.319 0.000) 13.178 7.903 ( -4.088 -4.088 0.000) 5.781 8.299 ( 2.693 2.693 0.000) 3.809 8.727 ( 15.612 15.612 0.000) 22.079 8.953 ( 3.106 3.106 0.000) 4.392 9.327 ( -12.854 -12.854 0.000) 18.178 9.931 ( -1.839 -1.839 0.000) 2.601 9.967 ( 1.531 1.531 0.000) 2.165 10.383 ( -5.365 -5.365 0.000) 7.588 11.160 ( 5.567 5.567 0.000) 7.873 11.205 ( 7.798 7.798 0.000) 11.028 11.895 ( 4.956 4.956 0.000) 7.009 11.916 ( -1.546 -1.546 0.000) 2.187 13.497 ( 3.764 3.764 0.000) 5.323 14.007 ( 1.431 1.431 0.000) 2.023 14.726 ( -0.878 -0.878 0.000) 1.242 15.116 ( -1.814 -1.814 0.000) 2.566 15.176 ( 1.922 1.922 0.000) 2.717 15.186 ( 4.346 4.346 0.000) 6.147 15.801 ( -6.125 -6.125 0.000) 8.662 15.971 ( -1.734 -1.734 0.000) 2.452 16.219 ( -8.888 -8.888 0.000) 12.570 16.528 ( 1.048 1.048 0.000) 1.482 16.652 ( -2.525 -2.525 0.000) 3.570 17.835 ( -12.401 -12.401 0.000) 17.538 17.986 ( 2.245 2.245 0.000) 3.175 18.738 ( -9.123 -9.123 0.000) 12.902 18.826 ( -0.048 -0.048 0.000) 0.068 19.174 ( 0.349 0.349 0.000) 0.493 19.380 ( -2.048 -2.048 0.000) 2.896 19.577 ( -6.865 -6.865 0.000) 9.708 21.248 ( 2.589 2.589 0.000) 3.662 21.548 ( -0.530 -0.530 0.000) 0.749 21.988 ( 9.213 9.213 0.000) 13.029 22.590 ( -2.530 -2.530 0.000) 3.577 22.990 ( -2.775 -2.775 0.000) 3.924 23.146 ( -4.067 -4.067 0.000) 5.752 ======================= Grid point 37 (17/63) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 35.489 -11.035 0.000) 37.166 3.313 ( 17.844 12.331 0.000) 21.690 3.605 ( 6.125 -2.886 0.000) 6.771 4.380 ( -4.662 -3.044 0.000) 5.568 4.412 ( 1.140 -3.625 0.000) 3.800 4.538 ( -14.110 -12.805 0.000) 19.054 4.838 ( -20.708 -19.536 0.000) 28.469 5.094 ( -14.650 -4.534 0.000) 15.335 5.149 ( 5.439 3.823 0.000) 6.648 5.349 ( 0.634 -1.059 0.000) 1.234 6.071 ( 23.580 14.654 0.000) 27.762 6.777 ( -3.105 -1.773 0.000) 3.576 6.952 ( -2.225 -0.726 0.000) 2.340 7.297 ( 5.796 7.791 0.000) 9.710 7.360 ( -3.875 1.229 0.000) 4.065 7.406 ( -10.508 6.306 0.000) 12.255 7.672 ( -8.025 -4.236 0.000) 9.074 7.760 ( -9.361 3.043 0.000) 9.843 7.888 ( 11.224 -7.052 0.000) 13.256 8.394 ( 6.222 0.883 0.000) 6.284 9.000 ( -0.495 0.176 0.000) 0.526 9.044 ( -14.349 -11.112 0.000) 18.149 9.094 ( 20.917 9.988 0.000) 23.179 9.875 ( -0.731 2.458 0.000) 2.565 10.019 ( 1.067 -1.913 0.000) 2.190 10.203 ( -13.002 0.859 0.000) 13.030 11.317 ( 10.114 -0.913 0.000) 10.155 11.390 ( 10.854 12.191 0.000) 16.323 11.854 ( -4.975 -3.941 0.000) 6.347 11.918 ( -2.539 9.929 0.000) 10.249 13.606 ( 7.104 6.131 0.000) 9.384 13.994 ( -2.812 4.995 0.000) 5.732 14.751 ( 3.392 1.353 0.000) 3.652 15.054 ( -4.166 2.947 0.000) 5.103 15.257 ( 6.201 -1.040 0.000) 6.288 15.278 ( 5.060 -0.812 0.000) 5.125 15.668 ( -7.311 -5.775 0.000) 9.317 15.979 ( -14.850 -3.222 0.000) 15.196 15.992 ( 3.897 4.151 0.000) 5.694 16.469 ( -6.881 5.622 0.000) 8.886 16.696 ( 6.727 -1.906 0.000) 6.992 17.499 ( -19.311 -1.476 0.000) 19.368 18.077 ( 6.560 -3.279 0.000) 7.334 18.549 ( -9.437 -7.924 0.000) 12.323 18.930 ( 8.488 -10.254 0.000) 13.311 19.196 ( 1.602 -1.246 0.000) 2.030 19.341 ( -2.225 -3.666 0.000) 4.288 19.434 ( -7.752 -8.960 0.000) 11.848 21.310 ( 3.693 0.729 0.000) 3.764 21.522 ( -2.183 -1.853 0.000) 2.863 22.154 ( 7.976 5.286 0.000) 9.568 22.524 ( -4.262 -1.506 0.000) 4.520 22.951 ( -1.081 -4.663 0.000) 4.787 23.063 ( -4.191 -5.680 0.000) 7.059 ======================= Grid point 38 (18/63) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.342 ( 40.904 -23.171 0.000) 47.011 3.611 ( 11.747 5.161 0.000) 12.830 3.710 ( 2.193 -2.941 0.000) 3.669 4.076 ( -32.004 -22.389 0.000) 39.058 4.307 ( 0.175 -6.926 0.000) 6.928 4.468 ( -15.485 -15.409 0.000) 21.846 4.516 ( 8.123 -6.355 0.000) 10.314 4.754 ( -16.457 -8.019 0.000) 18.307 5.269 ( 5.440 1.990 0.000) 5.793 5.341 ( -1.886 -0.602 0.000) 1.980 6.490 ( 18.625 11.501 0.000) 21.890 6.752 ( -6.486 9.565 0.000) 11.557 6.938 ( 5.735 0.371 0.000) 5.747 7.146 ( -13.018 7.325 0.000) 14.937 7.373 ( 3.376 -1.433 0.000) 3.668 7.418 ( 6.983 8.125 0.000) 10.713 7.497 ( -8.750 -1.395 0.000) 8.860 7.575 ( -9.128 6.737 0.000) 11.345 8.171 ( 16.100 -5.132 0.000) 16.898 8.430 ( -6.837 -1.640 0.000) 7.031 8.845 ( -1.105 -7.641 0.000) 7.721 8.937 ( -6.273 -2.966 0.000) 6.939 9.507 ( 21.069 7.081 0.000) 22.227 9.894 ( -18.322 4.656 0.000) 18.904 9.916 ( 4.193 1.426 0.000) 4.429 9.996 ( -3.179 -0.456 0.000) 3.212 11.527 ( 10.909 -4.194 0.000) 11.688 11.610 ( 11.286 14.381 0.000) 18.281 11.721 ( -8.639 -4.923 0.000) 9.943 11.807 ( -8.469 13.502 0.000) 15.938 13.757 ( 8.066 7.295 0.000) 10.876 13.902 ( -6.439 7.041 0.000) 9.541 14.845 ( 5.753 3.002 0.000) 6.489 14.958 ( -5.586 3.712 0.000) 6.707 15.387 ( 6.337 -4.186 0.000) 7.595 15.423 ( 11.034 -0.995 0.000) 11.079 15.523 ( -7.448 -5.379 0.000) 9.187 15.680 ( -14.981 -1.079 0.000) 15.020 16.117 ( 8.598 8.112 0.000) 11.821 16.302 ( -9.696 8.355 0.000) 12.799 16.877 ( 11.654 -0.634 0.000) 11.671 17.148 ( -16.222 0.298 0.000) 16.225 18.221 ( 7.889 -6.464 0.000) 10.199 18.378 ( -8.315 -7.712 0.000) 11.341 19.106 ( 9.103 -12.105 0.000) 15.146 19.236 ( 2.491 -1.949 0.000) 3.163 19.277 ( -8.430 -10.966 0.000) 13.831 19.290 ( -2.922 -3.160 0.000) 4.304 21.388 ( 4.173 -1.117 0.000) 4.320 21.465 ( -3.594 -2.128 0.000) 4.176 22.300 ( 7.018 2.216 0.000) 7.359 22.425 ( -5.857 -0.005 0.000) 5.857 22.951 ( 1.062 -6.064 0.000) 6.156 22.991 ( -3.033 -6.454 0.000) 7.131 ======================= Grid point 48 (19/63) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 10.735 10.735 0.000) 15.182 3.541 ( 10.479 10.479 0.000) 14.820 3.590 ( 1.427 1.427 0.000) 2.017 4.167 ( -25.236 -25.236 0.000) 35.689 4.298 ( -5.190 -5.190 0.000) 7.340 4.368 ( -0.563 -0.563 0.000) 0.796 4.474 ( -16.462 -16.462 0.000) 23.281 4.867 ( -15.855 -15.855 0.000) 22.422 5.234 ( 4.170 4.170 0.000) 5.898 5.341 ( -0.179 -0.179 0.000) 0.253 6.396 ( 17.323 17.323 0.000) 24.499 6.820 ( 7.293 7.293 0.000) 10.314 6.939 ( -1.838 -1.838 0.000) 2.599 7.332 ( -1.105 -1.105 0.000) 1.563 7.429 ( 6.017 6.017 0.000) 8.509 7.494 ( -6.108 -6.108 0.000) 8.639 7.682 ( 6.454 6.454 0.000) 9.128 7.748 ( -3.535 -3.535 0.000) 4.999 7.788 ( -0.084 -0.084 0.000) 0.119 8.432 ( 3.430 3.430 0.000) 4.850 8.777 ( -14.871 -14.871 0.000) 21.031 8.965 ( -4.612 -4.612 0.000) 6.522 9.353 ( 16.013 16.013 0.000) 22.646 9.905 ( 1.842 1.842 0.000) 2.605 10.024 ( 1.042 1.042 0.000) 1.474 10.165 ( -5.526 -5.526 0.000) 7.815 11.337 ( 3.497 3.497 0.000) 4.945 11.640 ( 12.968 12.968 0.000) 18.339 11.755 ( -6.296 -6.296 0.000) 8.904 12.043 ( 2.674 2.674 0.000) 3.781 13.748 ( 8.167 8.167 0.000) 11.549 14.056 ( 1.003 1.003 0.000) 1.418 14.815 ( 5.031 5.031 0.000) 7.115 15.111 ( 1.294 1.294 0.000) 1.830 15.243 ( 1.461 1.461 0.000) 2.066 15.266 ( 0.195 0.195 0.000) 0.276 15.542 ( -6.971 -6.971 0.000) 9.858 15.840 ( -10.510 -10.510 0.000) 14.864 16.117 ( 8.411 8.411 0.000) 11.895 16.570 ( 1.003 1.003 0.000) 1.418 16.672 ( 3.119 3.119 0.000) 4.411 17.370 ( -11.290 -11.290 0.000) 15.967 18.062 ( 1.604 1.604 0.000) 2.268 18.385 ( -8.274 -8.274 0.000) 11.701 18.838 ( 0.585 0.585 0.000) 0.827 19.191 ( 0.486 0.486 0.000) 0.688 19.254 ( -9.417 -9.417 0.000) 13.318 19.285 ( -2.396 -2.396 0.000) 3.388 21.330 ( 1.410 1.410 0.000) 1.994 21.475 ( -2.822 -2.822 0.000) 3.990 22.250 ( 4.677 4.677 0.000) 6.614 22.482 ( -2.804 -2.804 0.000) 3.966 22.877 ( -2.821 -2.821 0.000) 3.989 22.956 ( -5.092 -5.092 0.000) 7.202 ======================= Grid point 49 (20/63) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 28.155 -13.898 0.000) 31.399 3.582 ( -33.120 -26.822 0.000) 42.618 3.650 ( 4.020 -2.507 0.000) 4.738 3.681 ( 2.725 1.354 0.000) 3.043 4.200 ( -3.102 -5.094 0.000) 5.964 4.241 ( -7.073 -6.575 0.000) 9.657 4.412 ( 5.393 -3.864 0.000) 6.634 4.583 ( -12.114 -8.740 0.000) 14.938 5.300 ( 2.550 1.241 0.000) 2.836 5.332 ( -0.878 -0.295 0.000) 0.926 6.692 ( 12.205 8.187 0.000) 14.697 6.863 ( -5.869 1.139 0.000) 5.978 7.027 ( 12.425 8.142 0.000) 14.856 7.264 ( -10.265 2.849 0.000) 10.653 7.414 ( 4.227 6.779 0.000) 7.989 7.540 ( 5.661 4.681 0.000) 7.346 7.571 ( -9.737 10.104 0.000) 14.032 7.652 ( -5.738 1.525 0.000) 5.937 8.045 ( 17.422 -8.024 0.000) 19.181 8.375 ( -14.639 -4.392 0.000) 15.283 8.644 ( 6.380 -11.272 0.000) 12.953 8.822 ( -9.454 -8.322 0.000) 12.595 9.682 ( 16.953 10.346 0.000) 19.861 9.963 ( 3.605 3.168 0.000) 4.799 9.981 ( -13.053 3.441 0.000) 13.499 10.020 ( -1.722 2.071 0.000) 2.693 11.451 ( 7.713 -3.102 0.000) 8.313 11.612 ( -8.235 -6.128 0.000) 10.265 11.871 ( 10.307 11.915 0.000) 15.754 12.021 ( -4.738 8.063 0.000) 9.351 13.906 ( 7.630 7.637 0.000) 10.796 14.025 ( -4.140 5.149 0.000) 6.606 14.934 ( 6.734 6.057 0.000) 9.058 15.058 ( -5.507 6.509 0.000) 8.526 15.303 ( 3.775 -3.890 0.000) 5.421 15.368 ( 10.230 -4.578 0.000) 11.207 15.407 ( -6.582 -6.158 0.000) 9.013 15.602 ( -13.054 -6.804 0.000) 14.721 16.300 ( 9.857 10.225 0.000) 14.203 16.477 ( -7.827 9.148 0.000) 12.040 16.846 ( 12.046 -2.398 0.000) 12.282 17.108 ( -14.391 -4.614 0.000) 15.112 18.128 ( 4.780 -2.964 0.000) 5.625 18.240 ( -6.659 -6.165 0.000) 9.075 18.919 ( 6.754 -6.585 0.000) 9.433 19.074 ( -8.855 -9.459 0.000) 12.957 19.210 ( 1.408 -0.706 0.000) 1.576 19.243 ( -1.954 -1.784 0.000) 2.646 21.366 ( 2.315 -0.946 0.000) 2.500 21.418 ( -2.927 -2.507 0.000) 3.854 22.338 ( 4.327 1.733 0.000) 4.661 22.417 ( -3.808 -0.802 0.000) 3.892 22.848 ( -0.056 -4.280 0.000) 4.281 22.876 ( -2.908 -5.118 0.000) 5.886 ======================= Grid point 60 (21/63) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( 3.819 3.819 0.000) 5.401 3.106 ( -20.331 -20.331 0.000) 28.753 3.629 ( 0.532 0.532 0.000) 0.752 3.664 ( -2.389 -2.389 0.000) 3.379 4.143 ( -0.134 -0.134 0.000) 0.190 4.170 ( -2.370 -2.370 0.000) 3.351 4.379 ( 0.650 0.650 0.000) 0.919 4.440 ( -5.511 -5.511 0.000) 7.794 5.318 ( 0.657 0.657 0.000) 0.929 5.327 ( -0.312 -0.312 0.000) 0.442 6.797 ( 3.212 3.212 0.000) 4.543 6.845 ( -2.042 -2.042 0.000) 2.887 7.185 ( 7.085 7.085 0.000) 10.019 7.275 ( -1.788 -1.788 0.000) 2.529 7.601 ( 11.461 11.461 0.000) 16.208 7.610 ( 2.711 2.711 0.000) 3.833 7.650 ( -1.356 -1.356 0.000) 1.918 7.790 ( 0.103 0.103 0.000) 0.146 7.915 ( 5.420 5.420 0.000) 7.665 8.196 ( -14.595 -14.595 0.000) 20.641 8.531 ( 1.417 1.417 0.000) 2.004 8.646 ( -8.764 -8.764 0.000) 12.394 9.878 ( 8.890 8.890 0.000) 12.572 9.995 ( -2.602 -2.602 0.000) 3.680 10.023 ( 2.521 2.521 0.000) 3.565 10.047 ( 0.239 0.239 0.000) 0.337 11.429 ( 1.193 1.193 0.000) 1.687 11.496 ( -5.279 -5.279 0.000) 7.465 12.053 ( 6.379 6.379 0.000) 9.022 12.109 ( 0.784 0.784 0.000) 1.108 14.035 ( 5.024 5.024 0.000) 7.105 14.083 ( 0.352 0.352 0.000) 0.498 15.071 ( 7.627 7.627 0.000) 10.786 15.179 ( 1.464 1.464 0.000) 2.071 15.259 ( -0.194 -0.194 0.000) 0.275 15.284 ( 0.548 0.548 0.000) 0.775 15.301 ( -4.279 -4.279 0.000) 6.051 15.434 ( -9.782 -9.782 0.000) 13.833 16.493 ( 8.961 8.961 0.000) 12.673 16.599 ( 0.421 0.421 0.000) 0.595 16.831 ( 3.564 3.564 0.000) 5.041 16.974 ( -8.565 -8.565 0.000) 12.112 18.106 ( 0.577 0.577 0.000) 0.816 18.145 ( -3.474 -3.474 0.000) 4.912 18.859 ( 0.357 0.357 0.000) 0.505 18.923 ( -5.847 -5.847 0.000) 8.269 19.206 ( 0.234 0.234 0.000) 0.330 19.217 ( -0.927 -0.927 0.000) 1.311 21.357 ( 0.181 0.181 0.000) 0.255 21.376 ( -1.670 -1.670 0.000) 2.362 22.369 ( 1.504 1.504 0.000) 2.126 22.396 ( -1.301 -1.301 0.000) 1.840 22.793 ( -1.234 -1.234 0.000) 1.745 22.803 ( -2.240 -2.240 0.000) 3.168 ======================= Grid point 121 (22/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 0.000 39.795) 39.795 0.865 ( 0.000 0.000 39.795) 39.795 1.725 ( 0.000 0.000 78.935) 78.935 3.035 ( 0.000 -0.000 -21.111) 21.111 3.035 ( -0.000 0.000 -21.111) 21.111 3.402 ( 0.000 0.000 14.238) 14.238 4.986 ( 0.000 0.000 -24.325) 24.325 5.286 ( -0.000 -0.000 8.517) 8.517 5.286 ( 0.000 0.000 8.517) 8.517 5.356 ( 0.000 0.000 -8.105) 8.105 6.680 ( 0.000 0.000 -0.300) 0.300 6.680 ( 0.000 0.000 -0.300) 0.300 7.083 ( 0.000 0.000 -8.992) 8.992 7.165 ( 0.000 0.000 23.072) 23.072 7.567 ( 0.000 0.000 0.117) 0.117 7.567 ( 0.000 0.000 0.117) 0.117 7.702 ( 0.000 -0.000 -2.045) 2.045 7.702 ( 0.000 0.000 -2.045) 2.045 8.067 ( 0.000 0.000 -5.455) 5.455 8.067 ( 0.000 -0.000 -5.455) 5.455 8.646 ( 0.000 0.000 -13.677) 13.677 8.948 ( -0.000 -0.000 -32.794) 32.794 9.476 ( -0.000 0.000 11.597) 11.597 9.476 ( 0.000 -0.000 11.597) 11.597 10.504 ( 0.000 -0.000 -7.552) 7.552 10.504 ( 0.000 0.000 -7.552) 7.552 10.799 ( -0.000 -0.000 5.874) 5.874 10.820 ( 0.000 0.000 21.504) 21.504 11.203 ( 0.000 0.000 -3.327) 3.327 11.659 ( 0.000 0.000 3.996) 3.996 13.978 ( 0.000 0.000 8.209) 8.209 13.978 ( 0.000 0.000 8.209) 8.209 14.918 ( 0.000 0.000 -8.796) 8.796 14.918 ( 0.000 0.000 -8.796) 8.796 15.610 ( 0.000 0.000 6.270) 6.270 16.133 ( 0.000 0.000 -3.815) 3.815 16.505 ( 0.000 0.000 2.863) 2.863 16.505 ( 0.000 -0.000 2.863) 2.863 17.706 ( 0.000 0.000 0.343) 0.343 17.792 ( -0.000 0.000 -0.196) 0.196 17.792 ( 0.000 -0.000 -0.196) 0.196 17.877 ( 0.000 0.000 -4.145) 4.145 18.883 ( 0.000 0.000 -1.255) 1.255 18.883 ( 0.000 0.000 -1.255) 1.255 19.180 ( 0.000 0.000 0.799) 0.799 19.180 ( 0.000 0.000 0.799) 0.799 19.570 ( -0.000 -0.000 2.177) 2.177 19.785 ( 0.000 0.000 -1.890) 1.890 20.424 ( 0.000 0.000 3.125) 3.125 20.727 ( -0.000 -0.000 -2.729) 2.729 21.202 ( 0.000 0.000 3.267) 3.267 21.378 ( 0.000 0.000 -0.954) 0.954 23.207 ( 0.000 0.000 0.675) 0.675 23.256 ( -0.000 -0.000 -0.402) 0.402 ======================= Grid point 122 (23/63) ======================= q-point: ( 0.09 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 26.365 0.000 29.019) 39.208 1.347 ( 40.331 0.000 23.958) 46.910 2.102 ( 34.742 0.000 63.318) 72.223 3.096 ( 6.264 0.000 -20.305) 21.249 3.139 ( 10.415 0.000 -18.955) 21.628 3.543 ( 13.911 0.000 12.754) 18.873 5.005 ( 1.914 0.000 -22.701) 22.781 5.143 ( -10.003 0.000 2.228) 10.249 5.325 ( 3.141 0.000 7.232) 7.885 5.417 ( 2.065 0.000 3.669) 4.210 6.637 ( -4.556 0.000 -0.254) 4.563 6.720 ( 2.570 0.000 -3.302) 4.185 7.079 ( 0.096 0.000 -3.625) 3.626 7.172 ( 1.435 0.000 17.586) 17.644 7.537 ( -5.672 0.000 -0.549) 5.698 7.683 ( 10.399 0.000 -2.849) 10.782 7.739 ( 4.069 0.000 -0.562) 4.108 7.976 ( -8.681 0.000 -4.604) 9.826 8.085 ( 2.366 0.000 -5.333) 5.834 8.490 ( 27.417 0.000 -32.033) 42.164 8.591 ( 8.303 0.000 -19.938) 21.598 8.852 ( -1.345 0.000 -27.211) 27.245 9.417 ( -5.966 0.000 10.969) 12.486 9.575 ( 6.857 0.000 -0.460) 6.872 10.345 ( -14.393 0.000 -5.930) 15.567 10.560 ( 4.559 0.000 -18.299) 18.858 10.787 ( -1.063 0.000 6.303) 6.392 10.892 ( 7.237 0.000 21.733) 22.906 11.263 ( 4.493 0.000 -4.451) 6.324 11.718 ( 5.916 0.000 4.398) 7.372 13.959 ( -1.920 0.000 8.347) 8.565 13.968 ( -1.421 0.000 8.544) 8.661 14.891 ( -2.545 0.000 -7.643) 8.055 14.899 ( -1.885 0.000 -8.700) 8.902 15.571 ( -3.822 0.000 5.958) 7.078 16.096 ( -3.720 0.000 -3.891) 5.383 16.456 ( -17.551 0.000 14.433) 22.723 16.488 ( -1.990 0.000 2.524) 3.214 16.674 ( -51.175 0.000 46.662) 69.254 17.269 ( -30.262 0.000 -0.120) 30.262 17.881 ( -15.175 0.000 5.121) 16.015 18.115 ( -17.192 0.000 10.881) 20.346 18.232 ( 13.219 0.000 -5.239) 14.219 18.571 ( -25.719 0.000 -1.908) 25.789 19.099 ( 12.000 0.000 2.671) 12.294 19.268 ( 9.875 0.000 -1.194) 9.947 19.580 ( -2.292 0.000 5.067) 5.561 19.863 ( 3.007 0.000 -0.942) 3.152 20.647 ( 20.688 0.000 4.544) 21.181 21.206 ( 0.669 0.000 4.180) 4.233 21.358 ( 3.236 0.000 -5.379) 6.278 21.924 ( 45.086 0.000 -39.901) 60.207 23.165 ( -3.243 0.000 1.465) 3.558 23.241 ( -1.399 0.000 -0.630) 1.535 ======================= Grid point 123 (24/63) ======================= q-point: ( 0.18 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 33.303 0.000 19.069) 38.376 2.207 ( 45.705 0.000 11.856) 47.218 2.909 ( 45.318 0.000 41.114) 61.189 3.272 ( 11.556 0.000 -17.764) 21.192 3.427 ( 18.916 0.000 -13.555) 23.271 3.899 ( 21.252 0.000 9.491) 23.275 4.939 ( -9.836 0.000 3.077) 10.307 5.063 ( 3.205 0.000 -17.026) 17.325 5.408 ( 5.666 0.000 4.871) 7.472 5.421 ( -1.258 0.000 11.992) 12.057 6.501 ( -9.445 0.000 0.379) 9.453 6.712 ( -3.845 0.000 -7.946) 8.828 7.099 ( 1.350 0.000 8.814) 8.917 7.224 ( 3.134 0.000 3.414) 4.634 7.374 ( -10.740 0.000 -0.781) 10.769 7.766 ( -12.094 0.000 -1.894) 12.241 7.837 ( 6.322 0.000 -0.946) 6.393 7.920 ( 11.431 0.000 -8.828) 14.443 8.212 ( 12.394 0.000 -1.935) 12.544 8.240 ( -18.957 0.000 -4.547) 19.495 8.709 ( -3.047 0.000 -18.877) 19.122 9.207 ( 12.752 0.000 -24.864) 27.943 9.244 ( -11.888 0.000 9.210) 15.038 9.693 ( 6.205 0.000 -15.578) 16.768 10.021 ( -17.256 0.000 -3.426) 17.593 10.595 ( -2.728 0.000 -17.757) 17.966 10.785 ( 1.450 0.000 -4.469) 4.698 11.089 ( 12.615 0.000 22.246) 25.574 11.324 ( 1.183 0.000 -5.793) 5.913 11.870 ( 9.015 0.000 5.585) 10.605 13.907 ( -4.852 0.000 11.786) 12.745 13.907 ( -3.259 0.000 8.772) 9.358 14.838 ( -2.332 0.000 -7.185) 7.554 14.850 ( -3.015 0.000 -8.517) 9.035 15.470 ( -6.370 0.000 5.584) 8.471 15.747 ( -22.479 0.000 44.956) 50.263 15.994 ( -6.649 0.000 -4.596) 8.083 16.420 ( -5.171 0.000 2.146) 5.598 16.526 ( 0.137 0.000 4.333) 4.335 16.702 ( -27.225 0.000 1.215) 27.252 17.365 ( -28.032 0.000 4.723) 28.427 18.004 ( -26.780 0.000 -6.056) 27.456 18.135 ( 6.121 0.000 2.415) 6.580 18.434 ( 5.134 0.000 -3.971) 6.491 19.334 ( 10.924 0.000 1.307) 11.002 19.498 ( 11.540 0.000 -3.290) 11.999 19.513 ( -4.266 0.000 5.492) 6.954 19.866 ( -1.900 0.000 -0.689) 2.021 21.060 ( 15.483 0.000 2.118) 15.627 21.276 ( 10.783 0.000 9.674) 14.486 21.412 ( 2.848 0.000 -3.688) 4.660 22.439 ( 13.631 0.000 -22.133) 25.994 23.115 ( -1.423 0.000 -0.923) 1.696 23.209 ( -1.688 0.000 -1.225) 2.086 ======================= Grid point 124 (25/63) ======================= q-point: ( 0.27 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 32.512 0.000 14.885) 35.757 3.067 ( 41.780 0.000 5.349) 42.121 3.532 ( 14.670 0.000 -12.982) 19.589 3.768 ( 39.285 0.000 15.155) 42.107 3.864 ( 27.442 0.000 1.311) 27.474 4.306 ( 18.978 0.000 6.418) 20.034 4.776 ( -6.300 0.000 3.940) 7.430 5.113 ( 1.139 0.000 -6.651) 6.748 5.396 ( -0.511 0.000 13.868) 13.877 5.553 ( 9.286 0.000 0.314) 9.291 6.281 ( -12.428 0.000 4.138) 13.099 6.597 ( -7.148 0.000 -7.975) 10.710 7.103 ( -1.411 0.000 8.460) 8.577 7.135 ( -13.186 0.000 -1.348) 13.255 7.262 ( 0.649 0.000 0.784) 1.018 7.530 ( -11.895 0.000 1.451) 11.983 7.879 ( -17.198 0.000 -0.917) 17.222 7.960 ( 6.809 0.000 -2.186) 7.151 8.102 ( 5.786 0.000 -19.057) 19.916 8.540 ( 17.788 0.000 3.201) 18.073 8.635 ( -4.555 0.000 -16.400) 17.021 8.974 ( -13.621 0.000 8.333) 15.967 9.218 ( -8.244 0.000 -8.391) 11.763 9.742 ( -9.783 0.000 -2.344) 10.060 9.814 ( 4.614 0.000 -22.714) 23.178 10.479 ( -8.116 0.000 -3.225) 8.733 10.816 ( 1.228 0.000 -15.859) 15.906 11.296 ( -3.254 0.000 -5.883) 6.723 11.367 ( 14.744 0.000 21.244) 25.859 12.037 ( 7.280 0.000 7.759) 10.640 13.803 ( -5.054 0.000 14.400) 15.261 13.839 ( -3.546 0.000 9.479) 10.121 14.791 ( -2.865 0.000 -8.458) 8.930 14.807 ( -1.191 0.000 -10.222) 10.291 15.349 ( -5.112 0.000 4.800) 7.012 15.529 ( -3.703 0.000 24.461) 24.740 15.838 ( -9.412 0.000 -6.485) 11.430 16.239 ( -19.656 0.000 4.297) 20.120 16.287 ( -8.423 0.000 2.006) 8.659 16.538 ( 0.289 0.000 4.684) 4.693 16.856 ( -22.908 0.000 1.307) 22.945 17.537 ( -20.610 0.000 -7.445) 21.914 18.280 ( 8.573 0.000 1.551) 8.712 18.510 ( 3.193 0.000 -2.970) 4.361 19.421 ( -4.369 0.000 5.113) 6.725 19.510 ( 6.569 0.000 0.940) 6.636 19.652 ( 3.696 0.000 -4.377) 5.729 19.811 ( -3.636 0.000 -1.216) 3.833 21.203 ( 4.781 0.000 1.900) 5.145 21.465 ( 2.388 0.000 -3.289) 4.065 21.636 ( 20.383 0.000 10.720) 23.030 22.578 ( 2.205 0.000 -7.370) 7.693 23.112 ( 0.895 0.000 -4.940) 5.021 23.182 ( -0.986 0.000 -2.077) 2.299 ======================= Grid point 125 (26/63) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 28.321 0.000 12.128) 30.809 3.711 ( 15.516 0.000 -5.839) 16.579 3.875 ( 26.712 0.000 1.698) 26.766 4.321 ( 24.801 0.000 -6.748) 25.703 4.491 ( 23.762 0.000 10.326) 25.908 4.594 ( 12.953 0.000 7.394) 14.915 4.708 ( -0.559 0.000 1.192) 1.317 5.115 ( 0.327 0.000 3.292) 3.308 5.395 ( -0.667 0.000 12.900) 12.917 5.714 ( 2.498 0.000 -2.319) 3.408 6.091 ( -2.770 0.000 11.059) 11.401 6.461 ( -6.433 0.000 -6.726) 9.307 6.920 ( -6.311 0.000 -3.779) 7.356 7.047 ( -3.611 0.000 6.233) 7.204 7.260 ( -0.575 0.000 2.043) 2.122 7.309 ( -10.735 0.000 4.003) 11.457 7.598 ( -11.213 0.000 1.473) 11.309 8.041 ( -14.233 0.000 -15.325) 20.914 8.119 ( 9.523 0.000 -6.489) 11.523 8.538 ( -5.165 0.000 -14.653) 15.537 8.584 ( -7.799 0.000 -1.109) 7.877 8.978 ( -14.919 0.000 -6.751) 16.375 9.059 ( 18.930 0.000 8.027) 20.562 9.683 ( 3.671 0.000 -5.004) 6.206 9.830 ( -3.327 0.000 -20.743) 21.008 10.301 ( -9.984 0.000 4.377) 10.901 10.843 ( 2.119 0.000 -16.750) 16.884 11.188 ( -7.061 0.000 -8.188) 10.812 11.661 ( 14.651 0.000 21.075) 25.668 12.126 ( 1.385 0.000 11.183) 11.268 13.731 ( -2.187 0.000 13.932) 14.102 13.777 ( -2.770 0.000 10.388) 10.751 14.746 ( -1.526 0.000 -8.659) 8.793 14.781 ( -1.548 0.000 -11.171) 11.278 15.288 ( -1.030 0.000 0.556) 1.170 15.528 ( 2.797 0.000 15.004) 15.263 15.633 ( -11.167 0.000 -7.272) 13.326 15.937 ( -11.858 0.000 6.043) 13.309 16.124 ( -7.521 0.000 3.623) 8.348 16.366 ( -16.480 0.000 8.127) 18.375 16.674 ( 3.211 0.000 -4.374) 5.426 17.202 ( -14.237 0.000 -7.966) 16.314 18.452 ( 8.446 0.000 0.544) 8.464 18.567 ( 2.658 0.000 -1.330) 2.973 19.352 ( -1.956 0.000 4.542) 4.945 19.604 ( 3.322 0.000 0.016) 3.322 19.644 ( -4.533 0.000 -2.961) 5.414 19.731 ( -3.749 0.000 -1.933) 4.218 21.307 ( 5.839 0.000 1.578) 6.048 21.496 ( 0.591 0.000 -2.576) 2.643 21.994 ( 16.215 0.000 9.080) 18.584 22.560 ( -3.524 0.000 0.447) 3.553 23.137 ( 1.413 0.000 -6.408) 6.562 23.171 ( -0.256 0.000 -3.163) 3.174 ======================= Grid point 126 (27/63) ======================= q-point: ( 0.45 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.483 ( 20.694 0.000 8.195) 22.258 3.765 ( -7.075 0.000 0.866) 7.128 4.363 ( 19.003 0.000 3.510) 19.324 4.587 ( -4.632 0.000 2.184) 5.121 4.725 ( 12.780 0.000 -4.475) 13.541 4.752 ( 4.159 0.000 -2.917) 5.080 4.904 ( 12.487 0.000 1.209) 12.545 5.111 ( -4.795 0.000 -5.860) 7.572 5.386 ( 3.556 0.000 23.335) 23.604 5.571 ( -12.246 0.000 14.354) 18.867 6.201 ( 8.544 0.000 3.201) 9.124 6.345 ( -6.170 0.000 -2.741) 6.752 6.982 ( 10.595 0.000 -8.038) 13.299 7.007 ( 0.600 0.000 2.792) 2.856 7.133 ( -5.057 0.000 6.157) 7.968 7.233 ( -3.611 0.000 1.096) 3.774 7.459 ( -2.144 0.000 3.700) 4.277 7.638 ( -21.289 0.000 -3.350) 21.551 8.318 ( 9.799 0.000 -10.916) 14.669 8.444 ( -4.452 0.000 -13.272) 13.998 8.517 ( 1.606 0.000 -4.858) 5.117 8.686 ( -13.955 0.000 -6.128) 15.241 9.417 ( 16.593 0.000 -1.567) 16.666 9.687 ( -11.002 0.000 -13.706) 17.575 9.848 ( 11.789 0.000 -3.545) 12.310 10.088 ( -12.043 0.000 3.023) 12.416 10.914 ( 5.295 0.000 -13.786) 14.768 11.042 ( -7.533 0.000 -10.424) 12.861 11.917 ( 11.247 0.000 18.670) 21.796 12.084 ( -5.614 0.000 15.167) 16.173 13.715 ( 0.281 0.000 12.558) 12.561 13.734 ( -1.600 0.000 11.390) 11.502 14.734 ( 0.204 0.000 -9.196) 9.198 14.751 ( -1.391 0.000 -10.177) 10.271 15.314 ( 3.799 0.000 -2.655) 4.635 15.435 ( -8.566 0.000 -5.253) 10.048 15.615 ( 5.836 0.000 9.275) 10.958 15.750 ( -8.004 0.000 6.628) 10.392 16.033 ( -0.947 0.000 5.199) 5.285 16.108 ( -8.841 0.000 6.432) 10.933 16.789 ( 7.763 0.000 -5.408) 9.461 16.966 ( -10.445 0.000 -7.135) 12.649 18.579 ( 4.041 0.000 0.049) 4.042 18.605 ( 0.868 0.000 -0.209) 0.892 19.370 ( 4.154 0.000 2.401) 4.798 19.502 ( -8.449 0.000 -0.646) 8.473 19.650 ( 1.710 0.000 -0.778) 1.878 19.682 ( -1.788 0.000 -1.479) 2.321 21.414 ( 4.754 0.000 0.088) 4.755 21.482 ( -2.115 0.000 -1.423) 2.549 22.264 ( 11.689 0.000 7.022) 13.636 22.451 ( -7.599 0.000 4.419) 8.790 23.159 ( 0.770 0.000 -5.737) 5.788 23.168 ( -0.182 0.000 -4.448) 4.451 ======================= Grid point 133 (28/63) ======================= q-point: ( 0.09 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 11.871 11.871 30.177) 34.532 1.629 ( 22.546 22.546 32.789) 45.736 2.562 ( 38.313 38.313 41.102) 68.008 3.093 ( 2.779 2.779 -20.095) 20.476 3.291 ( 12.262 12.262 -16.915) 24.224 3.675 ( 13.024 13.024 11.429) 21.677 5.021 ( 1.591 1.591 -21.122) 21.242 5.129 ( -4.785 -4.785 -0.936) 6.832 5.238 ( -1.960 -1.960 8.029) 8.494 5.461 ( 1.515 1.515 10.286) 10.507 6.601 ( -5.769 -5.769 -5.045) 9.593 6.734 ( 2.651 2.651 -1.096) 3.906 7.151 ( 3.577 3.577 -8.379) 9.788 7.161 ( -0.078 -0.078 20.964) 20.964 7.573 ( 0.082 0.082 0.953) 0.960 7.693 ( 3.339 3.339 -3.261) 5.739 7.721 ( 0.868 0.868 -1.836) 2.208 7.992 ( -1.080 -1.080 -2.871) 3.252 8.021 ( -2.452 -2.452 -7.024) 7.834 8.542 ( -4.788 -4.788 -7.496) 10.102 8.613 ( -6.101 -6.101 -17.824) 19.802 8.942 ( 18.247 18.247 -36.991) 45.103 9.495 ( -1.039 -1.039 -7.803) 7.940 9.527 ( 1.999 1.999 5.867) 6.513 10.331 ( -7.791 -7.791 -5.648) 12.382 10.501 ( 0.795 0.795 -26.400) 26.424 10.775 ( -1.133 -1.133 7.455) 7.625 10.947 ( 5.689 5.689 21.755) 23.195 11.335 ( 5.662 5.662 -5.492) 9.710 11.771 ( 5.249 5.249 5.038) 8.971 13.897 ( -4.460 -4.460 9.505) 11.407 13.999 ( 1.011 1.011 8.364) 8.485 14.815 ( -4.362 -4.362 -7.180) 9.466 14.941 ( 1.139 1.139 -8.769) 8.916 15.519 ( -5.163 -5.163 5.655) 9.236 16.027 ( -13.044 -13.044 11.601) 21.792 16.158 ( -20.677 -20.677 37.775) 47.770 16.499 ( -5.279 -5.279 9.919) 12.414 16.512 ( 0.335 0.335 2.921) 2.959 17.116 ( -18.892 -18.892 0.690) 26.726 17.612 ( -23.015 -23.015 4.162) 32.813 17.819 ( 1.375 1.375 -0.275) 1.963 18.688 ( 3.996 3.996 -1.716) 5.906 18.713 ( 0.599 0.599 -0.510) 0.989 18.862 ( -0.979 -0.979 -1.444) 2.000 19.180 ( 0.052 0.052 1.015) 1.018 19.555 ( -2.512 -2.512 5.223) 6.316 19.880 ( 0.056 0.056 -0.617) 0.622 20.842 ( 16.941 16.941 3.887) 24.271 21.197 ( 1.271 1.271 4.829) 5.152 21.381 ( 2.074 2.074 -4.211) 5.132 22.236 ( 20.271 20.271 -32.050) 43.000 23.122 ( -3.285 -3.285 0.383) 4.662 23.244 ( -0.238 -0.238 -0.414) 0.534 ======================= Grid point 134 (29/63) ======================= q-point: ( 0.18 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 36.345 -9.587 16.616) 41.097 2.170 ( 32.207 7.876 30.828) 45.273 3.211 ( 9.756 -1.399 -17.555) 20.132 3.371 ( 41.670 33.893 23.105) 58.471 3.591 ( 18.206 13.100 -12.753) 25.801 4.006 ( 19.503 10.415 8.528) 23.698 4.959 ( -9.079 1.948 1.074) 9.348 5.071 ( 2.489 0.374 -15.177) 15.384 5.289 ( 5.030 -6.479 4.533) 9.371 5.468 ( 0.073 0.835 16.570) 16.591 6.417 ( -12.461 -8.339 -4.481) 15.650 6.776 ( 0.235 5.013 -3.907) 6.360 7.121 ( -2.132 2.196 11.263) 11.671 7.218 ( 0.927 -1.213 2.108) 2.603 7.453 ( -9.623 7.102 -0.905) 11.995 7.775 ( 2.169 -3.682 -1.742) 4.615 7.812 ( -2.483 0.502 -8.139) 8.524 7.872 ( 2.925 -1.952 -7.012) 7.844 8.162 ( 12.471 -4.659 -2.930) 13.631 8.280 ( -15.015 3.626 -1.518) 15.521 8.579 ( 0.190 -10.585 -8.002) 13.270 9.097 ( -6.855 -8.066 -9.402) 14.158 9.407 ( -2.650 10.412 -9.001) 14.016 9.660 ( 7.845 -2.850 -15.968) 18.018 10.063 ( -15.965 1.259 -4.872) 16.739 10.567 ( 1.496 -1.335 -26.720) 26.795 10.753 ( -0.292 -1.864 3.982) 4.407 11.112 ( 11.058 2.503 21.611) 24.405 11.423 ( 2.581 8.201 -6.855) 10.996 11.906 ( 7.984 3.554 6.502) 10.893 13.796 ( -5.495 -6.035 11.907) 14.436 13.996 ( -1.433 3.853 9.086) 9.973 14.742 ( -2.877 -4.789 -8.455) 10.134 14.939 ( -1.211 4.225 -8.294) 9.386 15.388 ( -7.405 -7.582 6.032) 12.194 15.645 ( -13.814 -7.940 36.477) 39.805 16.000 ( -5.893 -0.355 -0.799) 5.958 16.392 ( -6.563 -3.522 3.866) 8.392 16.524 ( 0.710 0.098 3.370) 3.446 16.687 ( -22.830 -2.586 0.455) 22.981 17.163 ( -22.143 -15.419 0.506) 26.988 17.950 ( 9.122 -8.577 0.021) 12.521 18.200 ( -29.025 13.865 -2.378) 32.255 18.722 ( -3.913 18.755 -2.712) 19.349 19.107 ( 13.410 -19.299 -0.463) 23.505 19.368 ( 11.729 -11.768 -0.482) 16.622 19.493 ( -2.911 -2.211 4.285) 5.632 19.851 ( -2.749 -1.823 -0.415) 3.325 21.114 ( 6.981 3.191 0.454) 7.689 21.345 ( 15.827 8.523 9.158) 20.174 21.433 ( 3.402 2.175 -3.173) 5.135 22.517 ( 8.682 6.133 -16.127) 19.315 23.067 ( -1.943 -3.642 -2.733) 4.950 23.229 ( -1.073 0.984 -0.701) 1.616 ======================= Grid point 135 (30/63) ======================= q-point: ( 0.27 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 36.286 -6.279 8.550) 37.804 2.857 ( 38.026 -8.076 23.444) 45.396 3.445 ( 14.040 -5.670 -13.849) 20.520 3.972 ( 20.563 10.706 -9.210) 24.946 4.127 ( 34.176 24.378 14.185) 44.311 4.364 ( 15.505 5.135 6.003) 17.401 4.812 ( -5.357 3.597 2.061) 6.773 5.110 ( 1.058 -0.409 -6.280) 6.382 5.377 ( 2.552 -1.102 10.445) 10.809 5.534 ( 8.560 -1.290 7.423) 11.403 6.142 ( -14.917 -12.172 1.726) 19.330 6.724 ( -5.259 9.734 -4.051) 11.782 7.056 ( -6.418 -3.130 1.647) 7.328 7.159 ( -5.648 1.407 8.634) 10.413 7.307 ( -3.457 4.897 -2.583) 6.527 7.616 ( -10.712 6.634 -2.440) 12.834 7.784 ( -6.622 -5.970 -3.574) 9.605 7.968 ( 1.109 -6.453 -9.477) 11.519 8.082 ( -1.297 2.390 -5.775) 6.383 8.392 ( 4.306 -10.863 -6.559) 13.400 8.677 ( 13.441 0.497 3.594) 13.922 8.847 ( -13.708 -8.301 -5.959) 17.097 9.317 ( -7.766 7.200 -4.501) 11.507 9.753 ( -5.402 -1.490 -11.202) 12.526 9.816 ( -1.902 0.824 -14.542) 14.689 10.510 ( -6.263 3.675 -3.043) 7.874 10.783 ( 2.806 -1.881 -13.535) 13.950 11.359 ( 13.134 0.357 19.911) 23.855 11.422 ( -2.042 9.915 -6.577) 12.072 12.051 ( 6.121 1.342 8.640) 10.674 13.705 ( -3.370 -5.073 13.075) 14.423 13.946 ( -3.464 6.057 10.237) 12.389 14.703 ( -1.354 -4.440 -10.229) 11.233 14.901 ( -2.524 5.102 -8.338) 10.095 15.276 ( -3.532 -6.039 2.980) 7.604 15.499 ( -2.746 -2.807 22.490) 22.830 15.868 ( -7.885 1.847 -3.741) 8.921 16.237 ( -9.441 -4.952 3.032) 11.084 16.271 ( -18.828 2.564 3.057) 19.246 16.539 ( -0.035 0.100 4.300) 4.301 16.780 ( -16.161 -5.781 -1.871) 17.266 17.672 ( -24.315 11.371 -4.510) 27.219 18.140 ( 10.106 -9.204 0.048) 13.669 18.661 ( -2.059 10.075 -1.804) 10.440 19.326 ( 8.943 -16.180 -1.095) 18.519 19.387 ( -4.005 -3.948 4.685) 7.320 19.570 ( 4.929 -8.025 -2.133) 9.656 19.783 ( -4.064 -2.703 -0.629) 4.921 21.207 ( 4.555 0.465 1.707) 4.886 21.481 ( 2.316 1.488 -3.213) 4.231 21.707 ( 18.022 6.702 8.798) 21.145 22.601 ( 0.689 1.812 -4.603) 4.994 23.054 ( 0.533 -4.169 -5.688) 7.072 23.206 ( -1.236 0.863 -1.637) 2.225 ======================= Grid point 136 (31/63) ======================= q-point: ( 0.36 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.017 ( 29.089 0.406 8.463) 30.298 3.589 ( 32.690 -12.931 9.525) 36.422 3.725 ( 15.694 -8.050 -4.606) 18.230 4.345 ( 16.876 1.826 -5.248) 17.767 4.561 ( 5.860 -0.281 3.086) 6.629 4.630 ( 12.511 5.615 6.356) 15.115 4.786 ( 5.812 8.119 1.223) 10.059 5.123 ( 0.961 0.966 1.513) 2.036 5.391 ( -1.954 -0.410 13.491) 13.637 5.666 ( -3.802 -5.823 1.955) 7.224 5.973 ( 5.656 -7.496 8.409) 12.605 6.593 ( -7.814 10.110 -2.661) 13.053 6.897 ( -6.142 -0.391 -5.103) 7.995 7.099 ( -0.847 4.692 7.650) 9.014 7.269 ( -1.990 0.390 -1.501) 2.523 7.411 ( -10.388 7.924 1.670) 13.171 7.562 ( -12.169 -4.164 -0.185) 12.864 7.913 ( -11.651 -10.326 -8.399) 17.690 8.116 ( 6.313 0.034 -5.787) 8.564 8.357 ( -3.187 -10.732 -7.634) 13.550 8.687 ( -3.585 3.329 -12.995) 13.885 8.969 ( 4.455 1.142 -2.946) 5.462 9.149 ( -0.233 5.463 4.000) 6.775 9.667 ( 0.551 -1.644 -6.087) 6.329 9.816 ( -1.387 -1.122 -19.424) 19.506 10.353 ( -9.690 5.120 8.107) 13.633 10.854 ( 4.815 2.239 -16.771) 17.592 11.310 ( -7.497 11.103 -8.846) 16.054 11.644 ( 14.106 -1.710 20.031) 24.559 12.119 ( 0.468 -0.740 11.684) 11.717 13.676 ( 0.461 -2.231 12.652) 12.855 13.871 ( -4.134 6.273 10.939) 13.270 14.691 ( 0.318 -3.027 -9.812) 10.273 14.844 ( -3.370 3.833 -8.995) 10.342 15.252 ( 1.026 -2.667 -1.014) 3.032 15.503 ( 2.337 -2.172 13.563) 13.933 15.692 ( -9.905 4.206 -5.482) 12.077 15.949 ( -13.105 1.004 4.266) 13.818 16.084 ( -6.214 -3.057 5.592) 8.902 16.383 ( -14.011 1.492 5.780) 15.230 16.678 ( 3.863 0.387 -3.923) 5.519 17.271 ( -17.010 6.485 -6.146) 19.214 18.335 ( 9.621 -8.401 -0.315) 12.777 18.635 ( -1.088 3.339 -0.782) 3.598 19.326 ( -1.668 -2.679 3.564) 4.760 19.453 ( 3.824 -12.747 -2.507) 13.543 19.598 ( -1.393 -6.056 0.043) 6.215 19.699 ( -4.155 -3.228 -1.064) 5.368 21.307 ( 5.602 0.010 1.357) 5.764 21.507 ( 0.214 0.887 -2.464) 2.627 22.026 ( 14.617 3.089 7.548) 16.739 22.565 ( -4.006 0.306 1.131) 4.173 23.079 ( 1.811 -4.260 -5.965) 7.550 23.182 ( -1.351 -0.459 -2.829) 3.169 ======================= Grid point 137 (32/63) ======================= q-point: ( 0.45 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.501 ( 20.208 1.525 6.855) 21.393 3.763 ( -5.207 -0.441 0.539) 5.254 4.248 ( 25.000 -11.176 5.965) 28.026 4.560 ( -7.572 -4.125 1.825) 8.814 4.619 ( 11.201 -7.842 -4.584) 14.421 4.714 ( 3.120 -4.299 -2.083) 5.706 4.951 ( 4.846 3.072 1.650) 5.971 5.098 ( -8.112 -2.135 -4.172) 9.368 5.338 ( 3.870 -4.728 21.597) 22.445 5.502 ( -9.142 -5.385 13.773) 17.386 6.217 ( 13.030 2.873 2.548) 13.584 6.428 ( -9.253 7.232 -0.323) 11.749 6.899 ( 6.680 -2.663 -7.894) 10.678 7.113 ( -13.195 -3.600 -7.215) 15.464 7.138 ( 5.016 6.405 6.544) 10.441 7.262 ( -6.345 4.531 5.318) 9.438 7.445 ( 2.478 -0.352 3.174) 4.042 7.624 ( -14.345 -1.084 -0.639) 14.400 8.267 ( 7.205 -3.977 -9.279) 12.403 8.335 ( -0.313 -5.110 -11.439) 12.532 8.645 ( 0.211 7.274 -9.982) 12.353 8.770 ( -12.190 5.849 -6.098) 14.832 9.393 ( 14.163 -2.576 -4.445) 15.066 9.620 ( -8.442 -5.593 -14.648) 17.807 9.892 ( 10.903 3.919 -0.707) 11.608 10.136 ( -12.545 4.764 7.687) 15.465 10.977 ( 7.706 6.685 -13.884) 17.229 11.144 ( -9.085 9.832 -10.794) 17.196 11.894 ( 11.190 -2.312 18.044) 21.358 12.064 ( -6.022 -2.005 15.088) 16.369 13.715 ( 3.234 1.254 11.910) 12.405 13.789 ( -4.135 4.420 11.398) 12.905 14.717 ( 2.322 -0.707 -9.202) 9.517 14.776 ( -3.460 1.741 -9.055) 9.849 15.317 ( 5.633 0.526 -3.460) 6.632 15.463 ( -8.594 2.019 -4.220) 9.785 15.615 ( 4.722 -0.007 7.427) 8.801 15.746 ( -8.362 -0.554 5.872) 10.233 16.031 ( 1.355 0.481 6.018) 6.187 16.141 ( -9.692 3.039 5.876) 11.734 16.803 ( 8.317 1.265 -4.936) 9.754 16.996 ( -11.764 2.953 -6.235) 13.637 18.499 ( 6.975 -6.421 -0.399) 9.489 18.598 ( -3.207 -2.333 -0.268) 3.975 19.341 ( 3.401 -2.836 1.422) 4.651 19.437 ( -5.070 -6.376 -1.866) 8.357 19.589 ( 1.640 -5.866 0.969) 6.168 19.634 ( -2.718 -4.762 -0.565) 5.512 21.412 ( 4.835 -0.233 0.034) 4.841 21.485 ( -2.504 0.157 -1.351) 2.850 22.274 ( 10.948 0.941 5.956) 12.499 22.453 ( -7.493 0.102 3.991) 8.490 23.117 ( 1.956 -3.596 -4.996) 6.459 23.153 ( -1.663 -2.198 -3.942) 4.810 ======================= Grid point 145 (33/63) ======================= q-point: ( 0.18 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 14.438 14.438 19.546) 28.266 2.481 ( 21.372 21.372 30.096) 42.653 3.227 ( 3.845 3.845 -17.154) 17.995 3.883 ( 16.347 16.347 -10.682) 25.467 4.042 ( 32.282 32.282 12.047) 47.216 4.254 ( 13.316 13.316 6.637) 19.967 4.979 ( -2.804 -2.804 -1.325) 4.181 5.053 ( 0.579 0.579 -10.810) 10.841 5.264 ( 5.155 5.155 2.738) 7.787 5.468 ( -0.187 -0.187 23.164) 23.165 6.180 ( -15.677 -15.677 -2.602) 22.323 6.872 ( 4.266 4.266 -2.479) 6.523 7.138 ( -5.654 -5.654 -4.782) 9.317 7.166 ( 0.374 0.374 16.179) 16.187 7.554 ( -1.276 -1.276 2.760) 3.298 7.715 ( -2.370 -2.370 -18.403) 18.706 7.752 ( 0.317 0.317 -2.612) 2.650 7.881 ( -4.373 -4.373 -8.671) 10.651 8.107 ( 1.998 1.998 -5.906) 6.547 8.318 ( -6.351 -6.351 2.303) 9.273 8.445 ( 4.766 4.766 7.349) 9.972 8.891 ( -11.514 -11.514 -8.802) 18.510 9.559 ( -1.585 -1.585 -3.680) 4.309 9.617 ( 4.081 4.081 -24.241) 24.919 9.976 ( -9.382 -9.382 -4.822) 14.118 10.611 ( 5.116 5.116 -32.239) 33.041 10.723 ( -1.400 -1.400 12.309) 12.467 11.196 ( 6.487 6.487 20.536) 22.492 11.574 ( 6.123 6.123 -8.046) 11.820 11.995 ( 5.098 5.098 8.384) 11.058 13.688 ( -4.598 -4.598 12.948) 14.489 14.051 ( 1.577 1.577 8.731) 9.011 14.666 ( -2.929 -2.929 -10.055) 10.874 15.001 ( 1.858 1.858 -8.668) 9.057 15.231 ( -6.994 -6.994 5.448) 11.292 15.506 ( -5.712 -5.712 25.782) 27.018 15.965 ( -3.272 -3.272 0.206) 4.632 16.277 ( -7.831 -7.831 4.934) 12.124 16.533 ( 0.755 0.755 3.059) 3.240 16.561 ( -10.581 -10.581 -0.654) 14.979 16.881 ( -12.729 -12.729 -2.574) 18.185 17.891 ( 2.185 2.185 -0.443) 3.122 18.300 ( -11.544 -11.544 -0.623) 16.337 18.820 ( -0.970 -0.970 -1.831) 2.288 18.967 ( -0.845 -0.845 -2.957) 3.190 19.185 ( 0.177 0.177 1.428) 1.450 19.442 ( -2.518 -2.518 2.583) 4.399 19.795 ( -3.727 -3.727 0.029) 5.270 21.162 ( 2.485 2.485 1.003) 3.655 21.470 ( 2.611 2.611 -3.250) 4.920 21.595 ( 14.109 14.109 7.268) 21.235 22.612 ( 2.888 2.888 -6.365) 7.563 23.004 ( -2.409 -2.409 -5.492) 6.463 23.230 ( -0.949 -0.949 -0.553) 1.451 ======================= Grid point 146 (34/63) ======================= q-point: ( 0.27 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 35.020 -8.562 11.414) 37.815 2.941 ( 25.235 12.744 27.348) 39.333 3.362 ( 9.912 -2.224 -14.110) 17.386 4.191 ( 14.150 10.962 -7.741) 19.502 4.449 ( 5.755 2.238 5.048) 7.976 4.552 ( 18.111 16.398 5.445) 25.031 4.899 ( -2.228 4.300 -1.603) 5.101 5.113 ( 3.755 2.275 -8.259) 9.353 5.411 ( 4.659 5.700 12.571) 14.568 5.526 ( 9.713 0.968 13.286) 16.486 5.841 ( -17.182 -18.366 5.442) 25.732 6.899 ( -3.724 7.042 -2.421) 8.326 7.004 ( -4.628 -2.505 -5.266) 7.445 7.176 ( 0.059 0.571 11.872) 11.886 7.419 ( -8.993 4.910 -3.138) 10.716 7.632 ( -8.625 -8.230 -7.503) 14.086 7.723 ( -6.672 -1.140 -9.561) 11.715 7.814 ( 0.409 -3.823 -2.932) 4.835 8.135 ( -3.290 1.049 -0.985) 3.591 8.186 ( -2.138 -8.564 -2.968) 9.313 8.603 ( 5.482 -5.252 -3.190) 8.235 8.809 ( 7.917 3.983 -2.457) 9.197 9.415 ( -10.826 0.598 -4.816) 11.864 9.701 ( 0.108 -1.760 -14.734) 14.839 9.798 ( -5.344 -3.060 -12.060) 13.541 10.620 ( -4.999 6.296 6.463) 10.315 10.783 ( 7.706 2.684 -16.733) 18.617 11.366 ( 10.760 1.110 19.450) 22.256 11.634 ( -0.206 10.323 -8.976) 13.681 12.080 ( 2.966 1.266 10.393) 10.882 13.635 ( -0.556 -1.791 12.658) 12.796 14.052 ( -1.499 4.566 9.317) 10.483 14.632 ( -0.548 -2.647 -10.274) 10.623 14.994 ( -2.793 4.367 -7.208) 8.878 15.161 ( 0.071 -5.220 0.125) 5.222 15.436 ( -1.300 -3.199 17.843) 18.174 15.874 ( -6.090 -1.699 -0.882) 6.384 16.119 ( -7.529 -6.060 4.992) 10.878 16.297 ( -15.515 -1.061 -0.001) 15.552 16.545 ( -0.772 0.631 3.531) 3.669 16.681 ( -6.922 -4.325 -3.964) 9.073 17.875 ( -25.392 6.780 -1.559) 26.328 18.000 ( 8.017 -4.451 -0.496) 9.183 18.805 ( -8.992 2.857 -1.375) 9.535 18.978 ( 10.450 -16.640 -1.766) 19.728 19.261 ( 1.642 -7.587 2.434) 8.136 19.425 ( 1.186 -5.382 -0.551) 5.538 19.711 ( -4.854 -4.616 0.489) 6.716 21.223 ( 3.805 1.247 1.291) 4.207 21.510 ( 1.396 1.256 -2.809) 3.379 21.866 ( 13.231 8.990 5.993) 17.082 22.623 ( -1.563 0.016 -0.590) 1.671 22.980 ( -0.143 -3.153 -6.295) 7.042 23.196 ( -2.388 -1.913 -0.835) 3.172 ======================= Grid point 147 (35/63) ======================= q-point: ( 0.36 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 37.161 -13.247 2.908) 39.558 3.444 ( 26.342 1.864 23.772) 35.531 3.591 ( 12.539 -6.268 -8.760) 16.530 4.376 ( 3.983 0.769 -3.506) 5.361 4.512 ( 2.278 -4.316 2.510) 5.488 4.654 ( -4.671 -3.689 -1.147) 6.062 4.985 ( 8.358 10.562 1.252) 13.527 5.162 ( 0.224 2.943 -1.970) 3.549 5.339 ( -16.292 -9.399 13.517) 23.162 5.488 ( -4.263 -7.417 12.757) 15.360 5.935 ( 20.490 4.055 5.112) 21.504 6.754 ( -8.497 4.037 -1.949) 9.607 6.945 ( -3.319 5.128 -5.034) 7.916 7.170 ( -1.966 0.043 5.175) 5.536 7.268 ( -6.181 2.163 -4.580) 7.991 7.439 ( -7.257 -4.739 0.280) 8.672 7.550 ( -9.254 4.306 -3.431) 10.768 7.798 ( -5.398 -0.335 -0.364) 5.421 8.055 ( 0.418 -7.442 0.375) 7.463 8.224 ( 4.322 -1.853 -11.976) 12.866 8.702 ( 4.484 -0.835 -17.495) 18.080 9.010 ( 3.465 1.834 -4.314) 5.829 9.193 ( -6.045 -1.994 1.217) 6.480 9.631 ( -4.440 -1.595 -11.251) 12.201 9.812 ( 4.959 1.715 -10.536) 11.770 10.478 ( -9.332 6.938 15.939) 19.730 10.958 ( 10.059 8.528 -17.464) 21.884 11.557 ( -4.074 11.418 -5.414) 13.277 11.605 ( 9.846 -0.393 13.789) 16.948 12.093 ( -1.816 -2.031 12.537) 12.830 13.668 ( 3.839 1.565 11.778) 12.486 13.995 ( -4.208 6.306 10.085) 12.617 14.649 ( 2.350 -1.086 -9.155) 9.514 14.916 ( -4.755 3.628 -6.908) 9.137 15.210 ( 4.467 -1.662 -3.334) 5.816 15.450 ( 2.306 -3.269 10.520) 11.255 15.735 ( -7.938 -0.637 -2.296) 8.288 15.962 ( -12.724 0.352 0.298) 12.733 16.051 ( -4.275 -0.005 7.140) 8.322 16.420 ( -9.929 2.543 2.866) 10.642 16.684 ( 5.202 0.076 -2.814) 5.915 17.415 ( -21.049 7.000 -3.002) 22.384 18.175 ( 9.494 -7.364 -0.697) 12.035 18.649 ( -7.206 -2.410 -0.767) 7.637 19.160 ( 7.632 -15.576 -2.663) 17.549 19.262 ( -0.008 -3.798 1.305) 4.016 19.446 ( 0.136 -8.288 0.665) 8.315 19.611 ( -5.307 -5.665 0.939) 7.819 21.308 ( 4.846 0.109 0.844) 4.920 21.518 ( -0.730 0.014 -2.071) 2.196 22.103 ( 11.120 4.544 4.966) 12.998 22.562 ( -4.475 -0.744 1.544) 4.792 22.993 ( 1.360 -4.384 -5.038) 6.815 23.142 ( -3.031 -3.475 -1.496) 4.848 ======================= Grid point 148 (36/63) ======================= q-point: ( 0.45 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.505 ( 22.746 -3.117 1.460) 23.005 3.736 ( -0.136 -2.629 -0.907) 2.785 3.982 ( 26.673 -13.694 12.177) 32.362 4.354 ( -8.244 -14.818 -2.705) 17.171 4.513 ( -0.257 -4.908 0.961) 5.008 4.592 ( -0.724 -7.962 -3.062) 8.562 4.944 ( -10.891 -9.305 8.517) 16.665 4.997 ( -9.656 -4.163 7.852) 13.123 5.276 ( 7.822 0.145 9.026) 11.944 5.411 ( -5.294 -3.708 9.324) 11.345 6.331 ( 18.509 8.612 3.235) 20.670 6.600 ( -8.874 10.239 2.145) 13.718 6.895 ( -0.288 1.382 -7.445) 7.577 6.995 ( -10.540 -3.514 -7.485) 13.396 7.273 ( 4.077 6.378 3.368) 8.285 7.372 ( -5.119 3.306 0.347) 6.104 7.456 ( 3.555 2.154 3.092) 5.181 7.612 ( -10.724 0.593 2.910) 11.127 8.179 ( 9.056 -4.561 -7.752) 12.764 8.286 ( -0.075 -1.030 -13.684) 13.723 8.745 ( 1.117 2.511 -12.381) 12.683 8.841 ( -10.009 0.563 -6.073) 11.721 9.316 ( 10.303 -5.046 -11.145) 15.994 9.506 ( -8.586 -5.397 -17.852) 20.531 9.999 ( 13.085 7.252 8.287) 17.102 10.261 ( -12.853 7.712 15.655) 21.674 11.169 ( 11.495 12.659 -13.920) 22.049 11.389 ( -10.638 14.436 -11.231) 21.159 11.831 ( 10.865 -4.009 16.590) 20.232 12.007 ( -6.959 -3.819 14.698) 16.705 13.770 ( 6.220 4.357 11.092) 13.443 13.893 ( -6.071 6.116 10.636) 13.689 14.719 ( 4.600 1.028 -8.215) 9.471 14.817 ( -5.262 2.667 -7.540) 9.574 15.331 ( 7.833 0.477 -4.709) 9.152 15.475 ( -3.604 -1.401 -0.914) 3.974 15.612 ( -0.571 -0.818 2.493) 2.685 15.725 ( -9.792 -1.434 4.162) 10.736 16.072 ( 5.028 3.986 6.470) 9.112 16.222 ( -9.703 5.335 4.940) 12.125 16.832 ( 9.798 1.513 -3.722) 10.590 17.068 ( -14.752 3.940 -4.087) 15.807 18.355 ( 8.737 -7.944 -0.790) 11.835 18.511 ( -7.360 -6.375 -0.673) 9.761 19.257 ( 2.616 -7.944 -2.105) 8.624 19.280 ( 0.765 -7.027 -2.811) 7.607 19.448 ( 1.306 -7.941 3.392) 8.733 19.512 ( -4.654 -7.211 1.963) 8.804 21.403 ( 4.675 -0.724 -0.114) 4.733 21.481 ( -3.089 -0.760 -1.164) 3.388 22.298 ( 9.007 1.497 3.930) 9.940 22.452 ( -6.815 -0.192 2.802) 7.371 23.030 ( 2.378 -5.146 -3.616) 6.724 23.083 ( -2.985 -4.786 -2.442) 6.147 ======================= Grid point 157 (37/63) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 13.300 13.300 12.876) 22.794 3.246 ( 17.254 17.254 24.447) 34.541 3.373 ( 3.486 3.486 -12.978) 13.882 4.358 ( 5.049 5.049 -4.963) 8.695 4.442 ( -2.129 -2.129 2.657) 4.016 4.666 ( -4.099 -4.099 -1.248) 5.930 5.008 ( 8.066 8.066 1.931) 11.570 5.204 ( 5.130 5.130 -8.653) 11.292 5.423 ( -19.370 -19.370 9.239) 28.910 5.499 ( -3.589 -3.589 22.663) 23.224 5.702 ( 17.197 17.197 4.617) 24.754 6.856 ( -9.164 -9.164 -8.405) 15.447 7.038 ( 3.443 3.443 1.737) 5.169 7.193 ( 1.329 1.329 5.844) 6.138 7.454 ( -3.907 -3.907 1.399) 5.699 7.459 ( -3.704 -3.704 -10.485) 11.721 7.678 ( -3.626 -3.626 -5.391) 7.440 7.777 ( -0.759 -0.759 -1.864) 2.151 8.067 ( -6.330 -6.330 7.601) 11.744 8.133 ( 0.792 0.792 -11.206) 11.261 8.580 ( 3.581 3.581 -16.328) 17.095 8.935 ( 7.470 7.470 -0.194) 10.565 9.292 ( -11.737 -11.737 -3.095) 16.885 9.715 ( -4.310 -4.310 -14.847) 16.050 9.747 ( 5.251 5.251 -9.138) 11.776 10.673 ( -1.140 -1.140 19.002) 19.071 10.925 ( 11.209 11.209 -20.863) 26.203 11.422 ( 5.020 5.020 17.970) 19.321 11.784 ( 4.504 4.504 -9.854) 11.733 12.085 ( -0.977 -0.977 11.847) 11.927 13.644 ( 2.791 2.791 11.640) 12.291 14.113 ( 1.559 1.559 9.113) 9.376 14.610 ( 0.608 0.608 -9.221) 9.261 15.074 ( -1.566 -1.566 -0.389) 2.249 15.078 ( 1.985 1.985 -8.474) 8.927 15.387 ( -1.681 -1.681 12.152) 12.382 15.799 ( -5.627 -5.627 0.215) 7.961 16.038 ( -1.998 -1.998 4.980) 5.726 16.201 ( -8.799 -8.799 -0.836) 12.472 16.569 ( 1.092 1.092 3.211) 3.563 16.606 ( -2.602 -2.602 -4.275) 5.641 17.830 ( -12.235 -12.235 -0.360) 17.307 17.979 ( 2.227 2.227 -0.559) 3.199 18.733 ( -9.049 -9.049 -0.620) 12.813 18.799 ( -0.072 -0.072 -2.067) 2.070 19.195 ( 0.329 0.329 1.590) 1.657 19.347 ( -3.122 -3.122 -1.762) 4.753 19.608 ( -5.852 -5.852 1.807) 8.471 21.257 ( 2.328 2.328 0.827) 3.394 21.522 ( -0.148 -0.148 -2.169) 2.180 22.038 ( 8.483 8.483 4.300) 12.745 22.598 ( -2.410 -2.410 0.618) 3.464 22.934 ( -1.687 -1.687 -4.979) 5.521 23.138 ( -3.881 -3.881 -0.393) 5.503 ======================= Grid point 158 (38/63) ======================= q-point: ( 0.36 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.656 ( 30.757 -8.248 7.556) 32.728 3.495 ( 8.707 -3.035 -9.730) 13.405 3.575 ( 15.813 9.020 20.727) 27.586 4.329 ( -9.636 -7.790 -3.600) 12.904 4.409 ( -0.303 -5.502 -0.291) 5.518 4.526 ( -7.209 -7.336 -1.214) 10.356 5.001 ( -20.867 -18.823 11.630) 30.414 5.162 ( 3.611 6.988 3.332) 8.542 5.241 ( -4.852 1.622 5.017) 7.165 5.379 ( -4.223 -7.553 11.455) 14.356 6.107 ( 22.373 13.019 2.656) 26.021 6.736 ( -0.115 -1.257 -5.107) 5.261 7.041 ( -3.770 2.837 6.944) 8.395 7.210 ( -1.372 5.277 -4.677) 7.183 7.374 ( -4.052 -2.290 -0.931) 4.747 7.381 ( -2.826 8.302 -2.711) 9.179 7.604 ( -5.185 1.587 -1.879) 5.739 7.820 ( 3.450 -0.693 -3.664) 5.081 7.911 ( -5.471 -5.216 6.012) 9.658 8.198 ( 5.046 -2.063 -14.660) 15.641 8.695 ( 5.682 0.603 -19.970) 20.772 8.995 ( -10.696 -5.745 -5.361) 13.273 9.089 ( 1.858 -5.353 -6.408) 8.554 9.604 ( -7.026 -1.531 -19.530) 20.812 9.915 ( 11.610 8.906 6.106) 15.855 10.595 ( -6.708 4.488 21.466) 22.933 11.173 ( 13.674 12.894 -15.901) 24.618 11.561 ( 8.858 -0.635 16.308) 18.569 11.797 ( -3.216 9.567 -10.511) 14.572 12.035 ( -4.313 -4.109 12.829) 14.145 13.737 ( 6.485 5.389 10.698) 13.621 14.105 ( -2.468 4.753 9.469) 10.878 14.658 ( 4.252 2.208 -7.981) 9.309 14.992 ( -4.790 4.365 -4.855) 8.098 15.178 ( 6.236 -1.943 -5.538) 8.564 15.378 ( 0.903 -3.985 6.588) 7.752 15.674 ( -6.880 -4.980 0.445) 8.505 15.949 ( -12.677 -3.321 -2.272) 13.300 16.076 ( 2.437 3.320 6.981) 8.105 16.492 ( -6.250 5.087 0.969) 8.116 16.673 ( 6.776 -1.407 -1.501) 7.082 17.491 ( -19.814 -0.489 -0.734) 19.834 18.069 ( 6.456 -3.189 -0.656) 7.231 18.542 ( -9.580 -7.891 -0.650) 12.428 18.899 ( 7.893 -9.801 -2.361) 12.803 19.209 ( 0.067 -1.431 0.337) 1.472 19.300 ( -1.494 -6.809 -1.389) 7.108 19.490 ( -6.118 -6.470 3.110) 9.432 21.313 ( 3.353 0.443 0.313) 3.397 21.503 ( -1.820 -1.547 -1.549) 2.847 22.193 ( 7.452 4.565 3.281) 9.335 22.535 ( -3.984 -1.975 0.854) 4.528 22.914 ( -0.292 -3.689 -3.298) 4.957 23.055 ( -4.378 -5.216 -0.515) 6.829 ======================= Grid point 159 (39/63) ======================= q-point: ( 0.45 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.305 ( 33.042 -16.096 0.195) 36.754 3.656 ( 3.628 -5.321 -4.309) 7.748 3.813 ( 7.271 -4.481 11.025) 13.946 4.012 ( -19.783 -20.318 -2.861) 28.502 4.421 ( -2.068 -4.434 4.002) 6.321 4.433 ( -0.159 -7.174 -2.213) 7.509 4.697 ( -5.519 -12.557 15.830) 20.946 4.868 ( -18.478 -10.490 12.967) 24.892 5.321 ( 5.082 3.549 5.242) 8.118 5.375 ( -0.451 0.201 4.068) 4.098 6.525 ( 19.804 10.397 2.530) 22.509 6.812 ( -1.572 10.995 3.250) 11.573 6.912 ( -1.861 1.983 -1.601) 3.156 7.078 ( -10.325 9.458 -5.862) 15.180 7.347 ( 1.474 0.578 -0.837) 1.791 7.385 ( -0.317 1.888 -2.704) 3.313 7.529 ( 0.967 4.412 3.081) 5.468 7.662 ( -10.328 3.599 4.576) 11.856 8.088 ( 12.945 -5.209 -8.207) 16.188 8.256 ( -1.907 -2.615 -15.350) 15.687 8.734 ( -0.970 -4.006 -14.101) 14.691 8.768 ( -7.494 -8.257 -4.758) 12.123 9.230 ( 10.108 -2.567 -18.884) 21.572 9.436 ( -10.175 -1.591 -22.136) 24.414 10.171 ( 13.756 10.092 17.374) 24.350 10.419 ( -11.236 8.082 21.669) 25.712 11.438 ( 13.190 13.958 -12.798) 23.078 11.664 ( -9.321 12.733 -10.505) 18.957 11.749 ( 9.248 -3.770 14.042) 17.231 11.918 ( -7.586 -5.121 13.588) 16.384 13.880 ( 7.743 6.729 10.168) 14.443 14.020 ( -6.164 6.620 9.861) 13.381 14.764 ( 6.230 3.721 -7.066) 10.129 14.886 ( -6.041 4.561 -6.178) 9.770 15.319 ( 7.755 -1.993 -5.389) 9.652 15.412 ( 0.661 -4.633 -0.009) 4.680 15.562 ( -2.119 -4.345 1.807) 5.161 15.687 ( -12.244 -3.082 0.728) 12.647 16.187 ( 7.779 7.673 5.903) 12.419 16.349 ( -8.278 7.695 3.649) 11.876 16.851 ( 11.607 0.233 -2.239) 11.823 17.127 ( -16.787 1.532 -1.781) 16.950 18.211 ( 7.838 -6.366 -0.800) 10.129 18.368 ( -8.395 -7.690 -0.790) 11.412 19.053 ( 7.336 -10.497 -3.409) 13.252 19.169 ( -4.290 -6.480 -3.858) 8.676 19.307 ( 2.282 -5.812 3.226) 7.028 19.379 ( -4.963 -5.922 4.009) 8.705 21.384 ( 3.778 -1.218 -0.298) 3.981 21.453 ( -3.210 -1.994 -0.939) 3.894 22.328 ( 6.506 1.529 2.400) 7.101 22.444 ( -5.360 -0.639 1.524) 5.609 22.926 ( 1.632 -5.285 -2.096) 5.915 22.977 ( -3.475 -5.820 -1.151) 6.876 ======================= Grid point 169 (40/63) ======================= q-point: ( 0.36 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 9.636 9.636 8.279) 15.945 3.486 ( 2.224 2.224 -9.299) 9.816 3.727 ( 4.978 4.978 13.197) 14.958 4.042 ( -20.601 -20.601 -4.635) 29.501 4.325 ( -2.434 -2.434 -3.283) 4.757 4.409 ( -5.328 -5.328 3.559) 8.333 4.671 ( -13.391 -13.391 14.695) 23.970 4.994 ( -19.631 -19.631 15.401) 31.749 5.311 ( 5.539 5.539 6.622) 10.257 5.359 ( 2.948 2.948 1.488) 4.427 6.404 ( 16.378 16.378 0.491) 23.167 6.825 ( 9.767 9.767 -0.382) 13.817 7.026 ( -3.950 -3.950 7.006) 8.960 7.297 ( 0.983 0.983 -3.127) 3.422 7.342 ( 1.890 1.890 -3.006) 4.023 7.580 ( -0.687 -0.687 3.543) 3.674 7.603 ( 6.467 6.467 -8.305) 12.354 7.755 ( -0.706 -0.706 -0.768) 1.259 7.852 ( -4.200 -4.200 6.796) 9.025 8.169 ( 0.696 0.696 -21.018) 21.042 8.692 ( -2.662 -2.662 -19.778) 20.133 8.769 ( -14.373 -14.373 -0.299) 20.328 9.088 ( 4.740 4.740 -19.783) 20.888 9.553 ( -4.239 -4.239 -23.984) 24.722 10.132 ( 12.549 12.549 17.494) 24.920 10.633 ( -0.942 -0.942 24.026) 24.063 11.423 ( 11.768 11.768 -7.964) 18.450 11.599 ( 5.289 5.289 9.565) 12.142 11.917 ( 2.365 2.365 -11.133) 11.625 11.931 ( -6.367 -6.367 12.945) 15.769 13.868 ( 7.730 7.730 9.887) 14.740 14.166 ( 1.084 1.084 9.370) 9.495 14.736 ( 5.622 5.622 -6.934) 10.550 15.070 ( 1.037 1.037 -2.685) 3.060 15.148 ( 1.523 1.523 -8.236) 8.513 15.312 ( -2.133 -2.133 3.241) 4.427 15.558 ( -6.577 -6.577 1.282) 9.389 15.811 ( -10.245 -10.245 -2.535) 14.709 16.190 ( 7.902 7.902 6.304) 12.830 16.612 ( 1.030 1.030 3.324) 3.629 16.635 ( 3.714 3.714 -3.448) 6.284 17.372 ( -11.131 -11.131 0.190) 15.743 18.055 ( 1.620 1.620 -0.556) 2.357 18.378 ( -8.325 -8.325 -0.643) 11.790 18.812 ( 0.645 0.645 -2.010) 2.208 19.164 ( -6.622 -6.622 -4.100) 10.223 19.209 ( 0.364 0.364 1.356) 1.450 19.373 ( -5.293 -5.293 3.972) 8.475 21.328 ( 1.187 1.187 -0.109) 1.682 21.462 ( -2.581 -2.581 -1.097) 3.811 22.278 ( 4.202 4.202 2.319) 6.379 22.488 ( -2.776 -2.776 0.460) 3.953 22.855 ( -2.218 -2.218 -1.917) 3.676 22.952 ( -5.059 -5.059 -0.187) 7.157 ======================= Grid point 170 (41/63) ======================= q-point: ( 0.45 0.36 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( 24.588 -11.653 4.454) 27.572 3.523 ( -18.674 -14.573 -3.440) 23.936 3.606 ( -2.103 -12.533 -4.441) 13.462 3.728 ( -5.957 -6.288 0.801) 8.698 4.324 ( 1.966 -3.748 -2.655) 4.996 4.358 ( 0.114 -2.254 5.457) 5.906 4.508 ( -2.409 -6.545 17.820) 19.136 4.643 ( -14.374 -10.888 15.932) 24.062 5.391 ( 2.458 3.314 7.245) 8.338 5.403 ( 1.123 2.147 5.569) 6.073 6.700 ( 13.242 7.023 0.413) 14.995 6.907 ( -8.201 -1.172 3.107) 8.848 7.055 ( 12.385 11.358 1.714) 16.891 7.254 ( -6.488 5.666 -0.649) 8.638 7.400 ( 4.023 8.078 -1.130) 9.095 7.505 ( -4.603 10.161 -2.795) 11.500 7.612 ( 0.423 4.315 2.397) 4.954 7.711 ( -7.757 1.092 4.775) 9.174 7.971 ( 15.176 -6.715 -8.106) 18.469 8.190 ( -3.346 -3.325 -19.136) 19.708 8.534 ( -5.701 -15.098 -3.801) 16.580 8.586 ( -6.833 -10.698 -15.577) 20.094 9.245 ( 9.958 3.753 -24.991) 27.162 9.430 ( -8.356 0.190 -25.980) 27.291 10.371 ( 11.394 9.962 23.209) 27.708 10.554 ( -7.024 5.290 24.948) 26.453 11.615 ( 8.813 0.727 7.236) 11.426 11.755 ( 8.601 7.956 -4.708) 12.627 11.784 ( -7.891 -4.480 10.529) 13.899 11.896 ( -4.584 6.384 -9.477) 12.311 14.021 ( 7.471 7.369 9.551) 14.190 14.137 ( -4.032 5.047 9.482) 11.473 14.864 ( 7.152 6.485 -6.155) 11.449 14.997 ( -6.121 6.809 -5.287) 10.573 15.256 ( 5.974 -4.056 -5.660) 9.175 15.312 ( 1.121 -5.295 -1.341) 5.576 15.454 ( -1.457 -6.293 2.202) 6.825 15.587 ( -11.573 -7.260 -1.045) 13.702 16.359 ( 8.873 9.595 4.914) 13.962 16.515 ( -6.874 9.042 2.863) 11.714 16.835 ( 12.615 -1.870 -1.021) 12.794 17.107 ( -14.839 -3.901 -0.127) 15.344 18.120 ( 4.724 -2.849 -0.603) 5.550 18.231 ( -6.651 -6.076 -0.669) 9.033 18.888 ( 6.147 -5.853 -2.335) 8.803 19.024 ( -7.406 -7.736 -3.345) 11.220 19.235 ( 2.056 -1.917 1.785) 3.330 19.288 ( -3.482 -3.543 2.955) 5.780 21.360 ( 2.123 -1.013 -0.441) 2.394 21.409 ( -2.731 -2.406 -0.749) 3.716 22.356 ( 3.891 1.368 1.562) 4.410 22.428 ( -3.429 -0.998 0.853) 3.672 22.835 ( 0.338 -3.839 -1.074) 4.000 22.870 ( -3.177 -4.869 -0.462) 5.832 ======================= Grid point 181 (42/63) ======================= q-point: ( 0.45 0.45 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 3.397 3.397 5.620) 7.394 3.136 ( -17.732 -17.732 3.229) 25.284 3.542 ( 0.695 0.695 -7.631) 7.694 3.606 ( -5.445 -5.445 -5.723) 9.594 4.281 ( -0.176 -0.176 -7.194) 7.198 4.318 ( -2.934 -2.934 -3.689) 5.552 4.442 ( 0.138 0.138 23.569) 23.569 4.492 ( -4.661 -4.661 23.980) 24.869 5.438 ( 1.302 1.302 9.076) 9.261 5.439 ( 1.140 1.140 8.411) 8.564 6.795 ( 3.348 3.348 -0.142) 4.736 6.856 ( -3.168 -3.168 0.807) 4.553 7.250 ( 7.638 7.638 4.518) 11.709 7.316 ( 0.890 0.890 2.468) 2.771 7.587 ( 8.001 8.001 -0.489) 11.326 7.623 ( 1.574 1.574 1.027) 2.451 7.699 ( 0.703 0.703 4.254) 4.368 7.789 ( -0.060 -0.060 0.116) 0.143 7.875 ( 8.713 8.713 -6.210) 13.798 8.183 ( 0.115 0.115 -28.478) 28.478 8.210 ( -13.704 -13.704 2.314) 19.518 8.358 ( -11.593 -11.593 -18.946) 25.055 9.340 ( 5.085 5.085 -27.970) 28.880 9.415 ( -2.243 -2.243 -28.208) 28.385 10.536 ( 6.445 6.445 25.862) 27.421 10.605 ( -0.415 -0.415 26.218) 26.224 11.613 ( 1.209 1.209 13.518) 13.626 11.676 ( -4.990 -4.990 13.488) 15.223 11.918 ( 6.256 6.256 -11.616) 14.602 11.974 ( 0.669 0.669 -11.851) 11.889 14.147 ( 5.018 5.018 9.435) 11.806 14.195 ( 0.379 0.379 9.486) 9.501 15.005 ( 7.520 7.520 -5.613) 12.025 15.113 ( 0.446 0.446 -4.334) 4.379 15.190 ( 0.574 0.574 -8.065) 8.106 15.235 ( -1.999 -1.999 -3.001) 4.123 15.348 ( -2.935 -2.935 2.906) 5.067 15.423 ( -8.619 -8.619 -0.214) 12.191 16.540 ( 8.400 8.400 3.747) 12.457 16.642 ( 0.429 0.429 3.379) 3.434 16.826 ( 4.307 4.307 -0.444) 6.107 16.980 ( -8.592 -8.592 0.481) 12.161 18.099 ( 0.590 0.590 -0.501) 0.974 18.139 ( -3.414 -3.414 -0.545) 4.859 18.836 ( 0.396 0.396 -1.852) 1.935 18.894 ( -5.219 -5.219 -2.224) 7.708 19.220 ( 0.165 0.165 1.040) 1.066 19.238 ( -1.710 -1.710 1.521) 2.857 21.351 ( 0.132 0.132 -0.533) 0.565 21.368 ( -1.606 -1.606 -0.619) 2.354 22.382 ( 1.282 1.282 1.093) 2.117 22.406 ( -1.204 -1.204 0.813) 1.887 22.786 ( -1.027 -1.027 -0.549) 1.552 22.798 ( -2.273 -2.273 -0.329) 3.232 ======================= Grid point 242 (43/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -0.000 -0.000 37.113) 37.113 1.695 ( 0.000 0.000 37.113) 37.113 2.451 ( 0.000 0.000 -31.845) 31.845 2.451 ( -0.000 0.000 -31.845) 31.845 3.350 ( 0.000 0.000 71.418) 71.418 3.824 ( 0.000 0.000 24.190) 24.190 4.399 ( 0.000 0.000 -28.391) 28.391 4.706 ( 0.000 0.000 -51.485) 51.485 5.446 ( 0.000 0.000 4.660) 4.660 5.446 ( -0.000 -0.000 4.660) 4.660 6.674 ( 0.000 0.000 -0.157) 0.157 6.674 ( 0.000 0.000 -0.157) 0.157 7.300 ( 0.000 0.000 28.930) 28.930 7.572 ( 0.000 0.000 0.295) 0.295 7.572 ( -0.000 -0.000 0.295) 0.295 7.657 ( 0.000 0.000 -1.623) 1.623 7.657 ( -0.000 0.000 -1.623) 1.623 7.715 ( 0.000 0.000 26.390) 26.390 7.967 ( -0.000 -0.000 -2.849) 2.849 7.967 ( -0.000 -0.000 -2.849) 2.849 8.108 ( 0.000 0.000 -41.947) 41.947 8.248 ( 0.000 0.000 -22.478) 22.478 9.745 ( 0.000 0.000 10.548) 10.548 9.745 ( 0.000 0.000 10.548) 10.548 10.308 ( 0.000 0.000 -8.542) 8.542 10.308 ( 0.000 0.000 -8.542) 8.542 10.950 ( 0.000 0.000 7.527) 7.527 11.100 ( 0.000 0.000 -6.125) 6.125 11.305 ( -0.000 -0.000 20.770) 20.770 11.628 ( -0.000 -0.000 -8.264) 8.264 14.187 ( 0.000 0.000 8.922) 8.922 14.187 ( 0.000 0.000 8.922) 8.922 14.700 ( -0.000 -0.000 -9.159) 9.159 14.700 ( 0.000 0.000 -9.159) 9.159 15.793 ( 0.000 0.000 10.078) 10.078 16.001 ( 0.000 0.000 -8.398) 8.398 16.560 ( 0.000 0.000 1.629) 1.629 16.560 ( -0.000 -0.000 1.629) 1.629 17.725 ( 0.000 0.000 1.613) 1.613 17.784 ( 0.000 0.000 -3.887) 3.887 17.788 ( 0.000 0.000 -0.124) 0.124 17.788 ( 0.000 -0.000 -0.124) 0.124 18.859 ( -0.000 -0.000 -0.720) 0.720 18.859 ( 0.000 0.000 -0.720) 0.720 19.194 ( -0.000 -0.000 0.432) 0.432 19.194 ( 0.000 0.000 0.432) 0.432 19.636 ( 0.000 0.000 3.762) 3.762 19.721 ( -0.000 -0.000 -3.842) 3.842 20.522 ( 0.000 0.000 5.582) 5.582 20.642 ( 0.000 0.000 -5.084) 5.084 21.280 ( 0.000 0.000 3.599) 3.599 21.344 ( 0.000 0.000 -2.244) 2.244 23.225 ( 0.000 0.000 0.927) 0.927 23.243 ( 0.000 0.000 -0.758) 0.758 ======================= Grid point 243 (44/63) ======================= q-point: ( 0.09 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 14.911 0.000 32.993) 36.206 1.952 ( 24.443 0.000 30.119) 38.790 2.544 ( 9.425 0.000 -29.572) 31.038 2.606 ( 15.420 0.000 -27.967) 31.937 3.537 ( 18.116 0.000 65.100) 67.574 3.925 ( 10.078 0.000 22.109) 24.298 4.456 ( 5.737 0.000 -26.450) 27.065 4.757 ( 4.565 0.000 -43.201) 43.442 5.461 ( 1.308 0.000 3.824) 4.042 5.462 ( 1.827 0.000 2.856) 3.391 6.639 ( -3.818 0.000 0.704) 3.882 6.671 ( -1.052 0.000 -1.995) 2.256 7.215 ( -6.548 0.000 21.421) 22.399 7.515 ( -7.201 0.000 -2.527) 7.631 7.625 ( -0.780 0.000 10.882) 10.910 7.723 ( 2.229 0.000 13.919) 14.096 7.778 ( 13.639 0.000 5.855) 14.842 7.885 ( -6.541 0.000 -4.365) 7.864 7.963 ( 23.447 0.000 -16.135) 28.462 7.991 ( 3.542 0.000 -1.359) 3.794 8.119 ( 4.188 0.000 -31.114) 31.395 8.252 ( 0.331 0.000 -20.988) 20.991 9.667 ( -7.949 0.000 9.318) 12.248 9.681 ( -6.248 0.000 6.602) 9.090 10.204 ( -9.622 0.000 -4.941) 10.816 10.269 ( -3.823 0.000 -10.406) 11.086 10.956 ( 0.291 0.000 8.564) 8.569 11.132 ( 2.404 0.000 -7.456) 7.834 11.378 ( 7.318 0.000 20.627) 21.887 11.696 ( 6.757 0.000 -7.930) 10.418 14.171 ( -1.589 0.000 9.095) 9.232 14.177 ( -1.110 0.000 8.684) 8.755 14.682 ( -1.718 0.000 -8.982) 9.145 14.683 ( -1.619 0.000 -9.040) 9.183 15.749 ( -4.464 0.000 9.925) 10.883 15.958 ( -4.328 0.000 -8.698) 9.715 16.541 ( -2.109 0.000 1.751) 2.741 16.543 ( -2.041 0.000 1.615) 2.603 17.191 ( -35.348 0.000 7.769) 36.192 17.261 ( -29.551 0.000 -0.936) 29.566 17.982 ( 1.187 0.000 4.808) 4.952 18.101 ( 8.486 0.000 -6.256) 10.543 18.369 ( -34.448 0.000 9.361) 35.697 18.507 ( -28.613 0.000 -4.225) 28.923 19.169 ( 8.949 0.000 3.353) 9.557 19.230 ( 8.245 0.000 -2.300) 8.560 19.706 ( 0.081 0.000 5.966) 5.967 19.814 ( 2.783 0.000 -3.772) 4.687 20.809 ( 23.587 0.000 10.629) 25.871 21.103 ( 24.077 0.000 -16.178) 29.007 21.314 ( 4.351 0.000 5.539) 7.044 21.451 ( 16.463 0.000 -8.791) 18.663 23.194 ( -2.827 0.000 1.373) 3.143 23.222 ( -2.048 0.000 -1.137) 2.342 ======================= Grid point 244 (45/63) ======================= q-point: ( 0.18 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 24.909 0.000 24.768) 35.127 2.544 ( 34.004 0.000 16.811) 37.933 2.812 ( 18.278 0.000 -21.911) 28.533 3.015 ( 25.691 0.000 -20.315) 32.752 3.987 ( 26.167 0.000 50.353) 56.746 4.189 ( 16.165 0.000 17.255) 23.644 4.609 ( 9.430 0.000 -21.408) 23.392 4.838 ( 2.717 0.000 -21.670) 21.840 5.495 ( 2.417 0.000 2.403) 3.408 5.533 ( 5.911 0.000 -1.910) 6.212 6.532 ( -6.755 0.000 2.928) 7.362 6.609 ( -5.544 0.000 -2.678) 6.157 7.092 ( -5.690 0.000 7.609) 9.501 7.323 ( -12.208 0.000 -5.993) 13.600 7.573 ( -3.336 0.000 15.119) 15.483 7.730 ( -8.395 0.000 -2.264) 8.695 7.782 ( 2.815 0.000 2.978) 4.097 7.918 ( 0.617 0.000 4.457) 4.500 7.994 ( -6.840 0.000 -16.473) 17.837 8.230 ( -1.182 0.000 -21.586) 21.618 8.277 ( 23.709 0.000 9.734) 25.629 8.633 ( 28.872 0.000 -23.228) 37.056 9.443 ( -14.575 0.000 7.070) 16.199 9.519 ( -9.824 0.000 -2.472) 10.130 9.985 ( -11.761 0.000 2.114) 11.949 10.174 ( -5.397 0.000 -14.942) 15.887 10.944 ( -1.954 0.000 10.128) 10.315 11.157 ( -0.399 0.000 -9.303) 9.311 11.574 ( 12.345 0.000 20.095) 23.584 11.873 ( 10.913 0.000 -6.813) 12.865 14.129 ( -2.644 0.000 9.519) 9.880 14.142 ( -2.482 0.000 8.704) 9.051 14.637 ( -2.758 0.000 -8.724) 9.150 14.640 ( -2.748 0.000 -8.813) 9.232 15.629 ( -7.535 0.000 9.250) 11.931 15.838 ( -7.905 0.000 -9.326) 12.225 16.386 ( -20.041 0.000 12.734) 23.744 16.470 ( -5.956 0.000 1.235) 6.082 16.640 ( -11.534 0.000 5.614) 12.827 16.712 ( -24.799 0.000 -0.875) 24.814 17.552 ( -30.979 0.000 12.138) 33.272 17.816 ( -28.958 0.000 -11.149) 31.030 18.212 ( 5.009 0.000 4.721) 6.883 18.326 ( 4.711 0.000 -5.553) 7.282 19.373 ( 10.012 0.000 2.193) 10.249 19.428 ( 9.917 0.000 -2.970) 10.352 19.663 ( -3.780 0.000 7.647) 8.531 19.806 ( -2.636 0.000 -5.050) 5.696 21.157 ( 9.154 0.000 6.364) 11.149 21.301 ( 4.402 0.000 -6.378) 7.750 21.541 ( 19.665 0.000 15.116) 24.804 21.936 ( 24.223 0.000 -21.849) 32.621 23.130 ( -3.404 0.000 1.751) 3.828 23.173 ( -2.703 0.000 -2.002) 3.364 ======================= Grid point 245 (46/63) ======================= q-point: ( 0.27 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 28.010 0.000 18.005) 33.298 3.132 ( 23.953 0.000 -11.645) 26.634 3.311 ( 33.552 0.000 5.391) 33.983 3.565 ( 29.951 0.000 -13.607) 32.897 4.456 ( 17.960 0.000 23.496) 29.574 4.522 ( 18.746 0.000 18.368) 26.245 4.761 ( 2.677 0.000 -10.399) 10.738 4.881 ( 4.664 0.000 -8.512) 9.706 5.584 ( 7.984 0.000 3.936) 8.902 5.690 ( 9.718 0.000 1.922) 9.906 6.400 ( -6.211 0.000 6.194) 8.771 6.465 ( -8.721 0.000 -0.792) 8.757 6.996 ( -4.363 0.000 -7.697) 8.848 7.054 ( -15.052 0.000 -7.051) 16.622 7.516 ( -2.321 0.000 13.145) 13.348 7.575 ( -7.455 0.000 2.333) 7.811 7.794 ( -2.710 0.000 -5.642) 6.259 7.820 ( -10.224 0.000 -3.700) 10.873 7.924 ( 1.489 0.000 1.206) 1.916 8.195 ( -2.225 0.000 -21.292) 21.408 8.705 ( 14.838 0.000 11.686) 18.887 8.985 ( 2.090 0.000 -12.825) 12.995 9.158 ( -10.647 0.000 8.292) 13.495 9.382 ( -0.083 0.000 -14.932) 14.932 9.789 ( -7.189 0.000 7.882) 10.668 10.095 ( -1.507 0.000 -20.052) 20.108 10.870 ( -5.662 0.000 10.416) 11.856 11.104 ( -5.084 0.000 -10.578) 11.736 11.834 ( 13.785 0.000 18.661) 23.200 12.091 ( 10.797 0.000 -4.455) 11.680 14.074 ( -2.818 0.000 9.911) 10.304 14.083 ( -3.366 0.000 9.718) 10.285 14.584 ( -2.765 0.000 -8.615) 9.048 14.584 ( -2.439 0.000 -8.876) 9.205 15.472 ( -8.151 0.000 7.572) 11.125 15.660 ( -10.016 0.000 -9.313) 13.676 16.004 ( -14.769 0.000 16.334) 22.021 16.223 ( -16.454 0.000 -5.072) 17.218 16.422 ( -7.666 0.000 7.930) 11.029 16.561 ( -1.658 0.000 -3.796) 4.143 17.006 ( -24.600 0.000 12.880) 27.768 17.309 ( -22.176 0.000 -13.374) 25.897 18.335 ( 7.096 0.000 3.546) 7.933 18.425 ( 5.183 0.000 -4.536) 6.888 19.520 ( 3.953 0.000 2.224) 4.536 19.571 ( 4.343 0.000 -2.992) 5.274 19.583 ( -3.117 0.000 7.126) 7.778 19.733 ( -4.499 0.000 -5.848) 7.378 21.271 ( 4.599 0.000 4.286) 6.287 21.373 ( 3.312 0.000 -4.888) 5.904 21.936 ( 18.737 0.000 16.459) 24.939 22.304 ( 13.965 0.000 -16.684) 21.757 23.071 ( -2.515 0.000 1.132) 2.759 23.124 ( -2.258 0.000 -3.047) 3.793 ======================= Grid point 246 (47/63) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( 24.216 0.000 13.236) 27.597 3.541 ( 17.707 0.000 -10.142) 20.406 3.960 ( 31.097 0.000 6.605) 31.790 4.139 ( 28.095 0.000 -9.299) 29.594 4.650 ( 3.673 0.000 5.985) 7.022 4.731 ( -2.768 0.000 -0.563) 2.825 4.835 ( 10.419 0.000 9.537) 14.125 4.992 ( 3.624 0.000 -7.614) 8.433 5.825 ( 15.186 0.000 12.061) 19.393 5.881 ( 8.920 0.000 18.580) 20.610 6.306 ( -6.300 0.000 -4.080) 7.506 6.311 ( -2.606 0.000 7.446) 7.889 6.775 ( -11.854 0.000 -7.611) 14.087 6.912 ( -4.419 0.000 -15.823) 16.428 7.432 ( -7.693 0.000 7.377) 10.658 7.478 ( -2.077 0.000 13.051) 13.215 7.635 ( -7.683 0.000 1.002) 7.748 7.675 ( -8.876 0.000 -13.713) 16.335 7.984 ( 4.370 0.000 -3.349) 5.506 8.151 ( -2.052 0.000 -17.981) 18.098 8.637 ( -13.379 0.000 5.579) 14.496 8.800 ( -14.787 0.000 -8.902) 17.260 9.213 ( 7.820 0.000 6.955) 10.465 9.429 ( 0.163 0.000 -14.442) 14.443 9.771 ( 6.808 0.000 13.028) 14.700 10.144 ( 5.729 0.000 -18.490) 19.358 10.733 ( -7.696 0.000 7.860) 11.001 10.966 ( -8.841 0.000 -11.689) 14.656 12.086 ( 11.580 0.000 15.746) 19.546 12.266 ( 6.562 0.000 -0.328) 6.570 14.023 ( -2.561 0.000 10.484) 10.792 14.025 ( -2.148 0.000 9.954) 10.183 14.541 ( -1.522 0.000 -8.285) 8.423 14.548 ( -1.304 0.000 -8.947) 9.041 15.335 ( -5.359 0.000 4.314) 6.880 15.469 ( -9.103 0.000 -7.569) 11.839 15.818 ( -5.221 0.000 10.562) 11.782 15.965 ( -9.918 0.000 -3.179) 10.415 16.285 ( -6.408 0.000 9.986) 11.865 16.479 ( -10.357 0.000 -5.707) 11.825 16.668 ( -6.228 0.000 11.379) 12.972 16.965 ( -13.371 0.000 -13.533) 19.024 18.475 ( 6.916 0.000 1.754) 7.135 18.524 ( 4.715 0.000 -2.484) 5.329 19.478 ( -3.659 0.000 6.396) 7.369 19.583 ( -3.519 0.000 -3.008) 4.629 19.609 ( 1.934 0.000 0.707) 2.059 19.660 ( -1.885 0.000 -4.047) 4.464 21.356 ( 4.110 0.000 2.927) 5.046 21.427 ( 2.086 0.000 -3.500) 4.074 22.244 ( 13.015 0.000 13.141) 18.496 22.493 ( 5.682 0.000 -8.111) 9.903 23.037 ( -0.965 0.000 -0.973) 1.370 23.086 ( -1.704 0.000 -4.141) 4.478 ======================= Grid point 247 (48/63) ======================= q-point: ( 0.45 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.663 ( 13.419 0.000 7.279) 15.267 3.763 ( 3.713 0.000 -1.885) 4.164 4.459 ( 18.318 0.000 5.483) 19.121 4.589 ( 12.182 0.000 -5.502) 13.367 4.661 ( 2.046 0.000 1.902) 2.794 4.706 ( 0.983 0.000 -1.751) 2.008 4.904 ( -1.711 0.000 0.427) 1.763 4.970 ( -5.954 0.000 -5.762) 8.286 5.994 ( 2.939 0.000 29.387) 29.533 6.021 ( 2.219 0.000 21.890) 22.002 6.268 ( 1.740 0.000 -4.527) 4.850 6.293 ( -0.191 0.000 5.339) 5.343 6.699 ( 5.061 0.000 -16.263) 17.032 6.823 ( -5.117 0.000 -18.713) 19.400 7.302 ( -3.366 0.000 8.545) 9.184 7.376 ( -8.960 0.000 7.412) 11.629 7.538 ( -2.463 0.000 -4.142) 4.819 7.542 ( -2.281 0.000 2.135) 3.125 8.079 ( 4.455 0.000 -8.033) 9.186 8.123 ( -0.900 0.000 -12.648) 12.680 8.443 ( -3.931 0.000 -0.268) 3.940 8.528 ( -11.280 0.000 -7.206) 13.386 9.308 ( 3.520 0.000 -3.011) 4.632 9.381 ( -3.849 0.000 -10.076) 10.787 10.002 ( 13.795 0.000 13.064) 18.999 10.200 ( -3.786 0.000 0.243) 3.794 10.646 ( 1.562 0.000 -5.273) 5.499 10.779 ( -9.666 0.000 -12.412) 15.732 12.266 ( 6.580 0.000 11.137) 12.936 12.331 ( -0.001 0.000 5.326) 5.326 13.991 ( -0.691 0.000 10.159) 10.182 13.994 ( -0.954 0.000 9.829) 9.875 14.526 ( -0.111 0.000 -7.966) 7.967 14.531 ( -0.536 0.000 -8.339) 8.356 15.278 ( -0.295 0.000 -0.029) 0.297 15.327 ( -5.170 0.000 -4.278) 6.710 15.776 ( 0.462 0.000 4.995) 5.016 15.826 ( -4.687 0.000 0.355) 4.701 16.202 ( -1.156 0.000 8.745) 8.821 16.267 ( -7.994 0.000 5.154) 9.511 16.671 ( 3.311 0.000 -2.871) 4.383 16.771 ( -7.188 0.000 -9.704) 12.076 18.581 ( 3.362 0.000 0.261) 3.372 18.593 ( 1.934 0.000 -0.784) 2.087 19.438 ( 0.144 0.000 3.445) 3.448 19.488 ( -4.615 0.000 -1.003) 4.723 19.631 ( 0.594 0.000 -0.677) 0.901 19.641 ( -0.604 0.000 -1.745) 1.847 21.423 ( 2.494 0.000 0.788) 2.616 21.448 ( -0.081 0.000 -1.520) 1.522 22.443 ( 7.466 0.000 8.163) 11.063 22.532 ( -1.497 0.000 1.074) 1.842 23.035 ( 0.663 0.000 -3.789) 3.846 23.056 ( -1.388 0.000 -4.790) 4.987 ======================= Grid point 254 (49/63) ======================= q-point: ( 0.09 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 6.921 6.921 33.802) 35.190 2.240 ( 21.924 21.924 25.631) 40.228 2.539 ( 4.303 4.303 -30.077) 30.686 2.827 ( 17.433 17.433 -23.479) 34.046 3.715 ( 17.126 17.126 57.476) 62.370 4.020 ( 9.460 9.460 20.095) 24.142 4.510 ( 5.370 5.370 -24.509) 25.658 4.801 ( 3.886 3.886 -35.682) 36.103 5.392 ( -2.465 -2.465 4.489) 5.683 5.561 ( 5.581 5.581 1.038) 7.960 6.536 ( -7.740 -7.740 -1.294) 11.022 6.715 ( 2.028 2.028 -0.507) 2.912 7.202 ( -3.047 -3.047 17.895) 18.406 7.566 ( -0.784 -0.784 5.323) 5.437 7.639 ( -0.655 -0.655 6.446) 6.512 7.668 ( -2.687 -2.687 -5.910) 7.026 7.704 ( -0.403 -0.403 6.129) 6.155 7.913 ( -2.529 -2.529 -0.123) 3.579 7.948 ( 1.754 1.754 -1.208) 2.759 8.138 ( 7.588 7.588 -16.697) 19.848 8.256 ( 0.141 0.141 -17.091) 17.092 8.277 ( 21.230 21.230 -21.473) 36.912 9.501 ( -12.259 -12.259 3.830) 17.755 9.699 ( -2.537 -2.537 7.502) 8.315 10.162 ( -5.824 -5.824 -8.337) 11.720 10.185 ( -5.977 -5.977 -6.283) 10.532 10.967 ( 0.861 0.861 9.607) 9.684 11.177 ( 3.650 3.650 -8.670) 10.090 11.422 ( 4.707 4.707 18.977) 20.110 11.769 ( 7.105 7.105 -6.077) 11.743 14.113 ( -3.590 -3.590 8.811) 10.169 14.211 ( 1.154 1.154 9.024) 9.170 14.615 ( -3.992 -3.992 -8.687) 10.360 14.723 ( 1.168 1.168 -9.159) 9.306 15.678 ( -6.797 -6.797 8.062) 12.546 15.929 ( -3.025 -3.025 -7.106) 8.294 16.475 ( -5.030 -5.030 2.665) 7.596 16.568 ( 0.389 0.389 1.662) 1.751 16.908 ( -20.053 -20.053 9.853) 30.022 17.141 ( -21.391 -21.391 1.388) 30.283 17.720 ( -28.241 -28.241 3.917) 40.130 17.814 ( 1.299 1.299 -0.173) 1.846 18.640 ( 10.887 10.887 -1.513) 15.471 18.724 ( -11.200 -11.200 0.604) 15.851 18.834 ( -1.139 -1.139 -0.816) 1.806 19.199 ( 0.235 0.235 0.544) 0.638 19.694 ( -2.032 -2.032 6.743) 7.330 19.830 ( 0.007 0.007 -4.056) 4.056 20.987 ( 13.834 13.834 9.487) 21.743 21.216 ( 8.385 8.385 -9.320) 15.083 21.326 ( 3.575 3.575 4.140) 6.534 21.719 ( 22.536 22.536 -13.591) 34.647 23.132 ( -4.548 -4.548 0.362) 6.442 23.236 ( -0.020 -0.020 -0.230) 0.232 ======================= Grid point 255 (50/63) ======================= q-point: ( 0.18 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 23.078 -4.771 26.613) 35.547 2.718 ( 17.751 3.354 -14.217) 22.989 2.745 ( 25.236 9.321 9.315) 28.469 3.236 ( 24.032 16.867 -17.412) 34.135 4.132 ( 23.740 13.773 40.679) 49.072 4.266 ( 14.916 7.586 15.505) 22.813 4.650 ( 8.383 3.931 -19.494) 21.581 4.867 ( 1.961 2.386 -17.422) 17.694 5.380 ( 1.859 -4.927 2.585) 5.866 5.683 ( 7.166 8.918 0.568) 11.454 6.371 ( -8.617 -9.920 0.744) 13.161 6.729 ( -1.114 6.243 -0.695) 6.379 7.086 ( -7.931 -1.975 4.663) 9.410 7.399 ( -13.605 5.397 -6.198) 15.894 7.549 ( -2.965 -2.271 13.016) 13.541 7.674 ( -3.739 -4.036 -3.148) 6.339 7.739 ( 2.230 -6.452 -2.203) 7.174 7.835 ( -3.685 -1.202 3.820) 5.442 8.016 ( 1.597 -3.546 -10.016) 10.744 8.204 ( -2.364 3.189 -9.475) 10.273 8.404 ( 18.031 8.134 3.189) 20.036 8.742 ( 20.652 9.229 -19.704) 29.998 9.232 ( -12.900 -13.988 -2.350) 19.173 9.586 ( -8.670 0.828 2.529) 9.070 9.973 ( -10.987 -1.281 -1.035) 11.110 10.105 ( -3.079 -5.881 -13.388) 14.944 10.970 ( -1.129 2.462 11.368) 11.686 11.231 ( 1.057 6.261 -10.369) 12.158 11.565 ( 9.927 -0.022 16.630) 19.368 11.946 ( 10.407 6.604 -3.216) 12.738 14.039 ( -3.822 -5.008 9.246) 11.188 14.217 ( -0.616 3.539 9.147) 9.827 14.536 ( -3.789 -5.175 -8.596) 10.725 14.727 ( -0.721 3.900 -8.996) 9.832 15.513 ( -9.386 -9.583 5.297) 14.421 15.845 ( -5.406 -0.990 -4.525) 7.119 16.293 ( -15.759 -7.113 11.746) 20.902 16.501 ( -11.215 -0.153 4.794) 12.197 16.600 ( -3.695 -2.773 3.264) 5.657 16.685 ( -21.223 -3.770 -0.745) 21.568 17.189 ( -24.827 -22.424 1.489) 33.488 17.951 ( 9.238 -9.390 -0.004) 13.173 18.147 ( -31.567 17.503 -1.798) 36.139 18.667 ( -3.234 18.697 -1.715) 19.052 19.094 ( 13.011 -21.158 -0.491) 24.843 19.359 ( 11.420 -9.491 -0.194) 14.850 19.625 ( -4.695 -3.722 6.607) 8.919 19.800 ( -2.812 -0.952 -4.054) 5.024 21.171 ( 5.613 1.162 3.924) 6.946 21.331 ( 3.772 2.633 -4.726) 6.595 21.573 ( 19.057 6.087 9.551) 22.168 22.142 ( 18.764 15.888 -14.341) 28.464 23.041 ( -4.428 -6.007 -0.232) 7.467 23.218 ( -1.655 1.704 -0.310) 2.395 ======================= Grid point 256 (51/63) ======================= q-point: ( 0.27 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 29.761 -8.456 17.266) 35.431 3.078 ( 21.132 -6.447 -18.640) 28.906 3.317 ( 30.248 6.361 16.411) 34.996 3.730 ( 25.871 12.128 -11.940) 30.967 4.518 ( 12.033 4.913 12.785) 18.231 4.588 ( 18.537 6.819 19.385) 27.675 4.776 ( 1.985 1.564 -8.601) 8.965 4.900 ( 4.129 1.390 -8.144) 9.236 5.486 ( 9.394 -3.653 1.858) 10.249 5.838 ( 8.411 9.138 8.424) 15.007 6.221 ( -6.455 -9.562 5.834) 12.928 6.658 ( -6.108 10.445 0.523) 12.111 6.911 ( -10.504 -6.355 -9.971) 15.815 7.140 ( -11.241 5.183 -7.640) 14.546 7.493 ( -3.007 -1.899 12.136) 12.646 7.579 ( -4.883 0.277 -0.846) 4.963 7.709 ( -7.187 -6.275 0.377) 9.549 7.784 ( -0.927 -2.286 -4.813) 5.408 8.001 ( -2.082 3.623 -2.568) 4.905 8.155 ( -2.031 -2.304 -13.922) 14.256 8.718 ( -2.457 -4.056 2.061) 5.171 8.810 ( 3.737 -8.651 0.602) 9.443 9.254 ( 7.383 7.348 -2.640) 10.746 9.407 ( -4.785 1.141 -9.056) 10.306 9.769 ( -9.162 -2.694 3.681) 10.235 10.101 ( 3.649 1.789 -18.770) 19.205 10.910 ( -5.216 4.054 11.978) 13.679 11.202 ( -4.186 8.652 -11.413) 14.921 11.791 ( 12.736 -3.338 14.842) 19.840 12.145 ( 9.349 4.453 -0.634) 10.374 13.975 ( -2.516 -4.820 10.035) 11.413 14.186 ( -2.523 5.242 9.520) 11.157 14.479 ( -1.903 -4.779 -8.882) 10.264 14.697 ( -2.300 5.593 -8.607) 10.519 15.346 ( -7.137 -8.802 3.045) 11.734 15.731 ( -6.205 2.298 -3.369) 7.425 15.958 ( -15.620 -2.836 12.497) 20.204 16.233 ( -15.515 -0.282 -2.561) 15.727 16.408 ( -8.370 -1.406 7.464) 11.302 16.573 ( -1.521 1.023 -3.069) 3.575 16.783 ( -16.324 -13.669 2.554) 21.443 17.565 ( -27.156 17.081 -3.999) 32.329 18.142 ( 9.825 -10.449 0.120) 14.343 18.621 ( -1.077 10.797 -1.332) 10.932 19.299 ( 7.956 -17.453 -0.953) 19.205 19.500 ( -1.941 -7.499 3.633) 8.556 19.556 ( 2.437 -4.943 1.557) 5.727 19.731 ( -4.089 -0.621 -3.549) 5.450 21.262 ( 4.377 -0.577 2.927) 5.297 21.399 ( 3.176 2.279 -3.642) 5.343 21.932 ( 16.874 1.338 9.923) 19.621 22.425 ( 10.400 9.430 -9.475) 16.937 22.973 ( -2.384 -6.541 -1.414) 7.104 23.177 ( -2.453 2.095 -0.869) 3.341 ======================= Grid point 257 (52/63) ======================= q-point: ( 0.36 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.235 ( 26.698 -5.652 11.140) 29.476 3.493 ( 19.751 -5.571 -10.723) 23.154 3.889 ( 27.990 -2.559 10.227) 29.909 4.203 ( 21.785 3.696 -7.017) 23.184 4.641 ( 2.218 -1.368 3.747) 4.565 4.721 ( -4.162 -1.865 0.774) 4.626 4.880 ( 8.675 4.880 5.650) 11.445 5.004 ( 3.474 1.417 -6.445) 7.457 5.727 ( 13.414 -4.084 10.579) 17.565 5.974 ( 4.353 3.432 21.099) 21.815 6.146 ( -0.037 -7.106 7.393) 10.255 6.518 ( -7.397 10.290 -2.357) 12.890 6.695 ( -9.351 -3.826 -13.931) 17.209 6.989 ( -5.778 4.359 -13.061) 14.933 7.397 ( -7.639 -2.081 9.660) 12.490 7.510 ( -2.407 1.863 6.749) 7.404 7.547 ( -6.592 -5.186 -2.026) 8.628 7.720 ( -6.086 1.047 -6.284) 8.810 7.982 ( 0.711 0.870 -3.831) 3.992 8.120 ( -2.128 -4.038 -13.108) 13.880 8.499 ( -8.425 -7.855 -3.076) 11.922 8.876 ( -7.335 2.633 -2.984) 8.345 9.197 ( -1.122 -1.467 -0.731) 1.987 9.465 ( -3.684 1.596 -8.170) 9.103 9.757 ( 12.537 0.927 10.781) 16.561 10.241 ( 9.125 8.979 -16.440) 20.837 10.773 ( -8.119 4.453 9.717) 13.423 11.071 ( -8.948 9.737 -12.170) 17.972 12.035 ( 11.742 -4.434 12.848) 17.962 12.286 ( 4.737 1.358 2.454) 5.505 13.951 ( 0.180 -2.651 10.329) 10.665 14.123 ( -3.721 5.453 9.731) 11.759 14.468 ( 0.819 -2.960 -8.828) 9.347 14.642 ( -3.230 5.210 -8.079) 10.141 15.252 ( -2.337 -5.214 0.709) 5.758 15.574 ( -10.523 6.991 -3.815) 13.197 15.756 ( -4.388 -5.412 7.485) 10.226 15.979 ( -10.294 0.496 -0.679) 10.328 16.268 ( -6.081 -1.547 10.092) 11.884 16.451 ( -10.168 -2.458 -4.413) 11.354 16.638 ( 0.345 -0.734 3.190) 3.291 17.114 ( -18.841 11.975 -6.607) 23.282 18.329 ( 9.201 -9.132 -0.152) 12.965 18.615 ( -0.175 3.582 -0.744) 3.663 19.399 ( 1.530 -11.241 -0.334) 11.349 19.421 ( -2.655 -7.973 2.549) 8.781 19.606 ( 0.802 -4.295 0.616) 4.412 19.653 ( -3.322 -0.707 -2.593) 4.273 21.346 ( 4.145 -0.833 1.876) 4.625 21.447 ( 1.568 1.569 -2.503) 3.345 22.217 ( 12.427 -1.427 8.160) 14.935 22.549 ( 2.523 3.914 -2.976) 5.526 22.957 ( 0.914 -5.103 -3.428) 6.215 23.125 ( -2.928 1.248 -1.873) 3.693 ======================= Grid point 258 (53/63) ======================= q-point: ( 0.45 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.651 ( 14.728 -1.613 6.064) 16.009 3.754 ( 4.903 -1.339 -1.913) 5.431 4.378 ( 20.822 -7.861 5.305) 22.880 4.523 ( 10.589 -6.805 -4.019) 13.214 4.607 ( -5.768 -4.087 1.581) 7.244 4.681 ( -1.225 -4.492 -0.886) 4.740 4.929 ( -1.034 2.985 -1.255) 3.400 4.991 ( -4.006 2.268 -4.091) 6.159 5.909 ( 5.395 -8.762 27.247) 29.126 5.987 ( -2.493 -4.530 26.144) 26.651 6.257 ( 9.317 2.723 0.033) 9.706 6.392 ( -5.473 7.909 -3.647) 10.287 6.631 ( 3.757 -3.661 -16.888) 17.684 6.822 ( -12.304 -1.935 -16.292) 20.507 7.309 ( 1.895 2.351 7.302) 7.902 7.418 ( -6.399 2.350 6.451) 9.385 7.517 ( 1.224 -0.530 2.539) 2.869 7.584 ( -6.113 2.127 -2.350) 6.886 8.017 ( 2.337 -3.491 -10.014) 10.860 8.067 ( -2.870 -5.521 -10.333) 12.062 8.466 ( 4.788 3.809 -4.692) 7.710 8.647 ( -12.508 7.050 -3.952) 14.892 9.237 ( 3.946 -6.252 -5.352) 9.127 9.341 ( -6.596 -4.600 -7.657) 11.104 10.074 ( 16.652 7.590 12.770) 22.315 10.321 ( -5.524 11.248 3.412) 12.987 10.693 ( 3.941 5.082 -6.540) 9.172 10.870 ( -11.133 8.847 -12.856) 19.170 12.227 ( 7.582 -3.698 9.980) 13.067 12.318 ( -1.589 -1.621 6.258) 6.657 13.981 ( 2.731 0.697 9.954) 10.345 14.048 ( -3.881 3.792 9.688) 11.104 14.507 ( 3.003 -0.248 -8.198) 8.734 14.574 ( -3.667 2.826 -7.768) 9.043 15.260 ( 3.290 -0.720 -1.446) 3.665 15.377 ( -8.561 3.633 -2.798) 9.712 15.742 ( 2.117 -3.026 3.427) 5.038 15.823 ( -6.042 -0.698 1.400) 6.241 16.203 ( 0.152 0.445 8.177) 8.190 16.277 ( -6.986 1.162 3.996) 8.132 16.692 ( 4.865 2.198 -3.404) 6.331 16.835 ( -10.319 5.882 -7.104) 13.840 18.490 ( 7.013 -6.885 -0.341) 9.833 18.589 ( -3.039 -2.609 -0.390) 4.024 19.378 ( 0.147 -5.464 1.511) 5.671 19.407 ( -1.845 -7.994 -0.865) 8.250 19.603 ( 0.050 -2.654 0.250) 2.666 19.617 ( -1.077 -3.097 -0.675) 3.347 21.417 ( 2.972 -0.507 0.390) 3.040 21.455 ( -0.807 0.443 -1.125) 1.453 22.417 ( 8.178 -1.984 5.619) 10.119 22.534 ( -3.716 -0.351 2.285) 4.377 23.000 ( 3.082 -2.445 -4.190) 5.747 23.064 ( -3.293 -0.354 -3.184) 4.594 ======================= Grid point 266 (54/63) ======================= q-point: ( 0.18 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( 9.964 9.964 26.932) 30.395 2.756 ( 6.427 6.427 -25.527) 27.097 3.098 ( 20.924 20.924 23.018) 37.490 3.597 ( 19.630 19.630 -14.657) 31.393 4.451 ( 10.018 10.018 11.575) 18.294 4.456 ( 17.675 17.675 23.550) 34.342 4.744 ( 5.367 5.367 -15.168) 16.961 4.897 ( -0.035 -0.035 -9.267) 9.267 5.357 ( 3.587 3.587 3.218) 6.008 5.853 ( 8.173 8.173 6.397) 13.210 6.191 ( -8.464 -8.464 4.227) 12.694 6.825 ( 3.622 3.622 -1.402) 5.311 6.963 ( -10.608 -10.608 -4.109) 15.555 7.382 ( -8.392 -8.392 -12.005) 16.881 7.493 ( -2.538 -2.538 10.659) 11.247 7.634 ( 0.186 0.186 0.912) 0.949 7.659 ( -2.584 -2.584 -3.065) 4.770 7.801 ( -2.677 -2.677 2.662) 4.627 7.967 ( 0.263 0.263 -5.591) 5.603 8.239 ( -1.184 -1.184 -7.648) 7.829 8.600 ( 11.451 11.451 5.981) 17.263 8.740 ( -13.597 -13.597 -4.010) 19.642 9.162 ( 11.417 11.417 -13.498) 21.044 9.531 ( -6.213 -6.213 0.743) 8.818 9.876 ( -9.498 -9.498 -3.504) 13.882 10.059 ( 3.271 3.271 -14.915) 15.615 11.017 ( 1.619 1.619 13.695) 13.885 11.347 ( 4.607 4.607 -12.075) 13.721 11.604 ( 4.492 4.492 13.298) 14.737 12.095 ( 7.937 7.937 0.490) 11.236 13.950 ( -3.861 -3.861 9.649) 11.087 14.269 ( 1.739 1.739 9.183) 9.506 14.448 ( -3.602 -3.602 -8.658) 10.045 14.785 ( 1.964 1.964 -9.060) 9.476 15.323 ( -8.988 -8.988 3.152) 13.096 15.782 ( -4.931 -4.931 -0.079) 6.973 16.135 ( -9.222 -9.222 11.739) 17.547 16.393 ( -9.575 -9.575 3.457) 13.976 16.548 ( -9.614 -9.614 0.275) 13.599 16.592 ( 0.834 0.834 1.743) 2.105 16.809 ( -15.943 -15.943 -3.305) 22.787 17.882 ( 2.100 2.100 -0.277) 2.983 18.287 ( -11.642 -11.642 -0.399) 16.469 18.786 ( -1.141 -1.141 -1.015) 1.907 18.900 ( 0.579 0.579 -2.212) 2.358 19.211 ( 0.341 0.341 0.756) 0.897 19.532 ( -5.427 -5.427 4.334) 8.815 19.764 ( -2.671 -2.671 -2.366) 4.458 21.203 ( 2.277 2.277 2.202) 3.902 21.390 ( 3.211 3.211 -3.268) 5.595 21.767 ( 12.280 12.280 6.661) 18.600 22.424 ( 11.857 11.857 -7.989) 18.574 22.928 ( -5.241 -5.241 -1.453) 7.553 23.225 ( -0.963 -0.963 -0.056) 1.364 ======================= Grid point 267 (55/63) ======================= q-point: ( 0.27 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 24.470 -4.272 20.083) 31.943 2.976 ( 15.934 -2.526 -20.681) 26.229 3.523 ( 21.978 13.341 22.289) 34.026 3.973 ( 18.190 12.491 -12.055) 25.144 4.572 ( 1.500 -0.890 5.469) 5.741 4.727 ( 4.341 2.932 8.336) 9.846 4.852 ( 6.612 8.234 -3.924) 11.266 4.925 ( 7.348 2.854 -5.744) 9.754 5.524 ( 12.166 8.077 2.435) 14.804 5.957 ( -0.097 -1.075 14.684) 14.724 6.056 ( -3.551 -5.437 12.668) 14.236 6.721 ( -11.650 -7.478 -12.203) 18.454 6.873 ( -0.054 6.606 -3.374) 7.418 7.183 ( -9.817 -1.219 -12.699) 16.097 7.447 ( -2.366 -2.971 8.590) 9.392 7.582 ( -4.867 -3.478 -1.665) 6.210 7.619 ( -3.666 0.592 4.085) 5.521 7.743 ( -2.743 -1.513 -3.979) 5.064 7.998 ( 1.295 -2.229 -5.246) 5.845 8.166 ( -5.611 1.751 -3.187) 6.687 8.454 ( -10.685 -14.721 -4.877) 18.833 8.804 ( 7.284 0.900 -1.987) 7.603 9.355 ( -10.295 -3.163 -1.246) 10.842 9.476 ( 16.766 12.130 -1.109) 20.723 9.666 ( -10.249 -7.631 -1.649) 12.884 10.208 ( 11.356 9.459 -18.441) 23.633 11.008 ( -2.877 5.247 15.152) 16.291 11.383 ( -1.241 8.775 -13.186) 15.888 11.741 ( 9.207 -1.215 11.560) 14.828 12.231 ( 5.581 3.829 2.779) 7.316 13.903 ( -0.672 -2.247 9.998) 10.269 14.278 ( -1.005 4.088 9.120) 10.045 14.408 ( -0.323 -2.282 -8.667) 8.969 14.797 ( -1.001 4.598 -8.597) 9.801 15.190 ( -4.225 -6.860 1.587) 8.212 15.685 ( -4.359 -5.667 2.484) 7.569 15.929 ( -11.956 -1.587 6.722) 13.808 16.177 ( -11.798 -5.193 -1.194) 12.945 16.364 ( -8.325 -3.301 6.985) 11.357 16.558 ( -8.903 -5.361 -7.023) 12.543 16.616 ( 0.394 -0.622 2.224) 2.343 17.841 ( -26.807 9.159 -1.087) 28.349 17.990 ( 7.867 -4.636 -0.305) 9.136 18.774 ( -8.179 3.453 -1.017) 8.936 18.940 ( 10.204 -16.899 -1.267) 19.781 19.307 ( 3.533 -9.512 1.263) 10.225 19.444 ( -2.118 -6.062 1.634) 6.626 19.699 ( -3.922 -2.679 -1.101) 4.875 21.259 ( 3.376 0.359 1.569) 3.740 21.446 ( 2.300 2.186 -2.400) 3.979 22.007 ( 11.848 5.870 5.291) 14.242 22.581 ( 4.055 5.349 -2.774) 7.263 22.858 ( -1.428 -4.553 -3.322) 5.814 23.185 ( -2.951 -1.240 -0.222) 3.209 ======================= Grid point 268 (56/63) ======================= q-point: ( 0.36 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.067 ( 29.406 -10.531 11.389) 33.247 3.344 ( 20.669 -8.233 -13.148) 25.843 3.919 ( 17.849 4.559 17.033) 25.090 4.260 ( 10.019 2.099 -7.204) 12.517 4.563 ( -0.738 -6.850 1.676) 7.090 4.636 ( -7.858 -6.993 -0.458) 10.529 5.016 ( 5.419 8.458 1.034) 10.098 5.064 ( 3.331 5.019 -3.692) 7.065 5.667 ( -1.020 -5.507 14.671) 15.703 5.932 ( 0.096 -5.519 18.800) 19.594 6.081 ( 8.419 0.056 8.620) 12.049 6.552 ( -5.102 -3.194 -14.864) 16.036 6.799 ( -6.899 11.063 -7.796) 15.191 7.056 ( -5.526 4.252 -8.609) 11.078 7.378 ( -5.788 -0.836 8.817) 10.580 7.455 ( -4.693 -4.558 0.435) 6.557 7.538 ( -2.835 1.769 1.325) 3.595 7.714 ( -1.634 -1.168 -5.589) 5.939 7.993 ( -1.011 -3.992 -7.000) 8.121 8.039 ( -6.498 0.644 -2.134) 6.870 8.396 ( 3.693 -3.454 -7.711) 9.221 8.868 ( -1.213 -2.933 -5.332) 6.205 9.143 ( -9.142 -4.653 -3.510) 10.841 9.414 ( -11.398 -6.305 -5.785) 14.252 9.891 ( 20.882 12.474 11.851) 27.057 10.466 ( 14.057 13.902 -16.355) 25.659 10.901 ( -7.808 7.995 14.173) 18.049 11.295 ( -7.702 12.078 -13.775) 19.874 11.941 ( 10.736 -4.758 10.254) 15.589 12.296 ( 0.937 -0.603 4.798) 4.925 13.929 ( 3.293 0.587 9.928) 10.476 14.231 ( -3.749 5.481 9.006) 11.189 14.436 ( 3.139 -0.152 -8.322) 8.896 14.743 ( -4.363 5.186 -7.486) 10.097 15.166 ( 1.716 -3.725 -0.666) 4.155 15.630 ( -1.710 -6.942 4.067) 8.225 15.683 ( -12.173 3.233 -0.920) 12.629 15.964 ( -9.951 -2.020 -0.115) 10.155 16.241 ( -3.728 -0.769 9.467) 10.204 16.418 ( -5.651 -0.447 -4.807) 7.432 16.649 ( 2.965 1.274 0.304) 3.241 17.347 ( -23.075 10.605 -2.372) 25.506 18.161 ( 9.273 -7.514 -0.426) 11.943 18.630 ( -6.804 -2.320 -0.655) 7.219 19.111 ( 7.059 -15.520 -1.441) 17.110 19.291 ( -2.574 -6.128 1.064) 6.731 19.467 ( 2.223 -8.817 0.833) 9.131 19.618 ( -4.265 -3.133 -0.133) 5.293 21.330 ( 3.858 -0.694 0.913) 4.025 21.472 ( 0.297 0.738 -1.623) 1.807 22.218 ( 9.780 1.538 4.208) 10.758 22.589 ( -2.438 -0.303 0.611) 2.531 22.877 ( 2.848 -2.858 -4.092) 5.747 23.116 ( -4.094 -2.164 -0.771) 4.694 ======================= Grid point 269 (57/63) ======================= q-point: ( 0.45 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.575 ( 19.737 -6.961 4.402) 21.386 3.686 ( 10.028 -6.093 -3.641) 12.286 4.182 ( 9.456 -11.859 4.768) 15.899 4.322 ( -3.313 -13.941 -0.320) 14.333 4.520 ( -2.060 -4.306 -0.155) 4.775 4.548 ( -2.888 -7.949 -0.845) 8.500 5.002 ( -1.412 3.530 -0.276) 3.812 5.058 ( -3.685 4.416 -0.254) 5.757 5.689 ( 5.132 -11.953 22.967) 26.395 5.827 ( -8.030 -11.831 21.285) 25.642 6.391 ( 18.005 9.614 1.672) 20.480 6.539 ( 3.112 5.419 -10.082) 11.861 6.660 ( -6.095 9.634 -12.708) 17.072 6.821 ( -17.015 3.808 -5.107) 18.168 7.361 ( 3.613 1.142 3.726) 5.314 7.414 ( -1.486 -2.771 2.308) 3.901 7.519 ( 1.703 0.923 2.362) 3.055 7.623 ( -7.276 2.148 -1.676) 7.770 7.970 ( -0.179 -2.939 -8.240) 8.750 7.981 ( -0.741 -1.502 -10.265) 10.401 8.530 ( 9.225 1.709 -5.405) 10.828 8.733 ( -10.792 1.438 -3.208) 11.350 9.089 ( 3.100 -8.730 -6.570) 11.357 9.212 ( -8.878 -8.065 -7.394) 14.090 10.284 ( 18.869 13.462 14.675) 27.433 10.586 ( -9.312 14.886 10.124) 20.268 10.850 ( 9.819 11.005 -10.381) 18.035 11.095 ( -12.397 13.429 -14.279) 23.193 12.134 ( 8.692 -5.540 8.754) 13.523 12.263 ( -4.318 -3.983 6.871) 9.040 14.021 ( 5.766 3.429 9.543) 11.666 14.137 ( -5.719 5.274 9.191) 12.042 14.523 ( 5.545 2.025 -7.819) 9.797 14.639 ( -6.018 3.903 -7.223) 10.179 15.252 ( 7.014 -0.521 -2.099) 7.340 15.432 ( -11.297 1.264 -1.730) 11.499 15.670 ( 4.031 -4.226 1.748) 6.096 15.789 ( -7.940 -2.979 1.541) 8.619 16.235 ( 2.756 3.116 7.044) 8.181 16.317 ( -4.978 3.102 1.928) 6.174 16.748 ( 7.737 3.209 -2.822) 8.839 16.969 ( -15.422 7.233 -3.762) 17.444 18.338 ( 8.737 -8.125 -0.519) 11.942 18.495 ( -7.394 -6.615 -0.519) 9.935 19.211 ( 3.283 -11.325 -1.348) 11.868 19.252 ( -1.556 -7.093 -0.430) 7.275 19.501 ( 1.568 -7.144 1.358) 7.439 19.544 ( -3.092 -4.615 0.803) 5.613 21.403 ( 3.421 -0.990 0.072) 3.562 21.456 ( -1.900 -0.471 -0.806) 2.117 22.386 ( 7.557 -0.943 3.081) 8.215 22.511 ( -5.314 -1.748 1.933) 5.918 22.947 ( 4.117 -3.096 -2.947) 5.934 23.031 ( -4.451 -3.004 -1.706) 5.635 ======================= Grid point 278 (58/63) ======================= q-point: ( 0.27 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 9.761 9.761 19.842) 24.171 3.009 ( 6.295 6.295 -19.798) 21.708 3.796 ( 13.763 13.763 22.434) 29.701 4.191 ( 8.828 8.828 -10.935) 16.597 4.494 ( -5.607 -5.607 1.647) 8.099 4.646 ( -8.583 -8.583 -0.478) 12.148 5.052 ( 9.845 9.845 -4.210) 14.546 5.062 ( 9.428 9.428 1.964) 13.477 5.725 ( -16.186 -16.186 18.245) 29.272 5.776 ( 15.791 15.791 1.938) 22.416 6.005 ( -5.951 -5.951 14.099) 16.420 6.578 ( -4.873 -4.873 -11.119) 13.081 7.002 ( 5.634 5.634 -1.915) 8.194 7.143 ( -1.206 -1.206 -15.929) 16.020 7.385 ( -3.140 -3.140 5.985) 7.453 7.475 ( -6.487 -6.487 1.079) 9.237 7.638 ( -0.138 -0.138 1.318) 1.332 7.732 ( -0.842 -0.842 -1.966) 2.299 7.947 ( -3.819 -3.819 -4.784) 7.215 8.158 ( -3.027 -3.027 0.950) 4.385 8.271 ( -1.799 -1.799 -8.716) 9.079 8.802 ( -0.898 -0.898 -7.507) 7.614 9.220 ( -9.679 -9.679 -2.547) 13.923 9.480 ( -10.431 -10.431 -5.810) 15.854 9.799 ( 19.158 19.158 10.438) 29.035 10.453 ( 15.114 15.114 -18.718) 28.412 11.080 ( 1.460 1.460 17.542) 17.663 11.507 ( 3.419 3.419 -14.604) 15.383 11.760 ( 3.371 3.371 9.998) 11.077 12.278 ( 0.780 0.780 4.611) 4.741 13.899 ( 1.966 1.966 9.625) 10.018 14.337 ( 1.631 1.631 9.153) 9.440 14.398 ( 1.459 1.459 -8.499) 8.746 14.868 ( 2.177 2.177 -8.729) 9.256 15.087 ( -3.294 -3.294 0.914) 4.747 15.569 ( -5.465 -5.465 3.274) 8.394 15.851 ( -6.544 -6.544 4.579) 10.325 16.060 ( -6.817 -6.817 -2.896) 10.066 16.285 ( -3.996 -3.996 8.449) 10.165 16.472 ( -2.797 -2.797 -7.971) 8.898 16.631 ( 1.163 1.163 1.835) 2.464 17.823 ( -11.950 -11.950 -0.199) 16.901 17.968 ( 2.198 2.198 -0.350) 3.128 18.714 ( -8.550 -8.550 -0.745) 12.115 18.760 ( -0.119 -0.119 -1.147) 1.159 19.224 ( 0.304 0.304 0.839) 0.943 19.332 ( -5.066 -5.066 0.089) 7.165 19.629 ( -4.376 -4.376 0.280) 6.195 21.279 ( 1.657 1.657 0.837) 2.488 21.475 ( 0.671 0.671 -1.625) 1.882 22.136 ( 6.936 6.936 3.492) 10.412 22.609 ( -1.860 -1.860 0.285) 2.645 22.819 ( 0.247 0.247 -4.055) 4.070 23.134 ( -3.784 -3.784 -0.002) 5.352 ======================= Grid point 279 (59/63) ======================= q-point: ( 0.36 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 22.509 -5.385 14.047) 27.073 3.219 ( 14.739 -3.823 -15.047) 21.407 4.000 ( 4.869 1.629 14.931) 15.789 4.239 ( -5.941 -6.472 -5.084) 10.150 4.403 ( -3.031 -8.613 -0.219) 9.134 4.495 ( -4.387 -5.068 -1.169) 6.804 5.136 ( -5.217 0.325 1.462) 5.428 5.204 ( 3.740 9.448 -0.797) 10.193 5.478 ( -3.126 -8.503 20.232) 22.168 5.766 ( -14.120 -15.396 10.187) 23.242 6.153 ( 20.334 9.780 0.727) 22.575 6.586 ( 5.287 7.866 -3.021) 9.948 7.022 ( -3.784 11.904 -9.643) 15.779 7.172 ( 0.268 6.356 -4.739) 7.933 7.313 ( -3.961 -5.870 3.027) 7.701 7.362 ( -2.960 -4.607 -0.498) 5.498 7.606 ( -4.532 4.298 1.200) 6.361 7.686 ( -0.846 -0.906 -5.660) 5.794 7.901 ( -0.247 -5.198 -6.324) 8.190 8.058 ( -6.416 -0.449 2.350) 6.848 8.354 ( 7.894 -0.440 -8.650) 11.719 8.783 ( -0.821 -5.118 -8.346) 9.825 9.008 ( -11.042 -9.199 -1.050) 14.410 9.265 ( -11.410 -8.375 -9.802) 17.217 10.193 ( 20.551 17.619 15.340) 31.114 10.767 ( 16.386 16.594 -16.888) 28.794 11.049 ( -4.680 6.372 18.023) 19.681 11.502 ( -3.998 8.534 -15.428) 18.078 11.867 ( 7.266 -2.433 8.942) 11.776 12.257 ( -2.977 -3.526 5.844) 7.447 13.978 ( 5.893 4.374 9.200) 11.769 14.331 ( -2.285 4.553 8.716) 10.096 14.465 ( 5.211 3.196 -7.667) 9.806 14.847 ( -4.373 5.574 -7.119) 10.044 15.095 ( 4.204 -3.879 -1.565) 5.931 15.490 ( -2.586 -7.064 2.874) 8.053 15.688 ( -9.375 -2.817 0.845) 9.825 15.897 ( -9.896 -5.334 -1.926) 11.406 16.258 ( 1.776 2.999 9.063) 9.710 16.439 ( -1.144 2.754 -6.088) 6.779 16.670 ( 3.500 0.596 0.804) 3.640 17.475 ( -20.842 1.337 -0.510) 20.891 18.056 ( 6.290 -3.048 -0.409) 7.001 18.527 ( -9.615 -7.723 -0.530) 12.344 18.855 ( 7.395 -9.425 -1.256) 12.046 19.201 ( -4.037 -3.429 -0.456) 5.317 19.301 ( 2.258 -7.368 0.558) 7.726 19.536 ( -5.055 -5.044 1.082) 7.223 21.322 ( 2.688 -0.152 0.344) 2.714 21.470 ( -1.113 -0.935 -1.078) 1.809 22.266 ( 6.327 3.088 2.547) 7.487 22.551 ( -3.546 -2.870 0.465) 4.585 22.838 ( 1.476 -1.562 -2.666) 3.425 23.048 ( -4.909 -4.567 -0.169) 6.707 ======================= Grid point 280 (60/63) ======================= q-point: ( 0.45 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.378 ( 24.485 -12.320 5.962) 28.051 3.531 ( 13.987 -9.005 -7.053) 18.069 3.915 ( -10.688 -15.890 0.215) 19.151 4.006 ( -15.895 -17.474 1.048) 23.645 4.394 ( 2.167 -8.055 -1.086) 8.412 4.451 ( -2.266 -3.477 -0.012) 4.150 5.029 ( -0.329 -0.959 9.758) 9.811 5.135 ( -8.678 2.176 5.844) 10.686 5.528 ( 4.083 -3.550 13.869) 14.887 5.593 ( -3.664 -8.799 12.470) 15.696 6.556 ( 20.376 7.626 -0.713) 21.768 6.741 ( 9.737 14.893 -4.653) 18.392 6.885 ( -10.851 10.081 -9.906) 17.819 6.974 ( -15.043 11.344 2.269) 18.977 7.341 ( 1.785 -1.182 -1.126) 2.419 7.344 ( 0.312 -3.447 -0.116) 3.463 7.561 ( 2.357 2.981 -0.912) 3.908 7.657 ( -4.476 0.987 -4.337) 6.310 7.912 ( 1.629 -3.207 -5.158) 6.288 7.960 ( -3.136 -1.743 -5.776) 6.799 8.523 ( 9.128 -2.270 -3.988) 10.216 8.706 ( -8.866 -4.018 -1.537) 9.854 8.906 ( 3.221 -9.703 -8.122) 13.057 9.051 ( -10.123 -7.941 -11.663) 17.365 10.570 ( 17.714 15.315 17.667) 29.333 10.860 ( -11.246 12.597 17.482) 24.306 11.104 ( 14.352 14.357 -15.167) 25.340 11.357 ( -10.729 12.637 -15.815) 22.911 12.022 ( 8.138 -5.732 7.925) 12.724 12.165 ( -6.274 -5.973 6.895) 11.072 14.112 ( 7.491 5.867 8.936) 13.053 14.248 ( -5.998 6.058 8.793) 12.247 14.589 ( 7.159 4.752 -7.216) 11.220 14.730 ( -7.041 5.560 -6.677) 11.183 15.224 ( 8.550 -2.680 -2.615) 9.334 15.403 ( -8.548 -4.293 -0.564) 9.582 15.586 ( 1.804 -4.417 0.591) 4.807 15.705 ( -8.935 -5.687 0.598) 10.608 16.330 ( 4.510 6.503 6.197) 10.051 16.404 ( -2.836 6.017 0.106) 6.653 16.801 ( 10.688 1.910 -1.681) 10.987 17.086 ( -18.129 4.025 -1.482) 18.629 18.195 ( 7.742 -6.200 -0.500) 9.931 18.352 ( -8.450 -7.600 -0.523) 11.377 18.996 ( 6.682 -10.017 -1.481) 12.132 19.110 ( -5.138 -7.432 -1.415) 9.145 19.361 ( 3.585 -6.502 1.413) 7.558 19.440 ( -4.615 -5.683 1.505) 7.474 21.379 ( 3.055 -1.433 -0.125) 3.377 21.434 ( -2.499 -1.746 -0.603) 3.108 22.380 ( 5.395 0.197 1.725) 5.668 22.475 ( -4.373 -1.816 0.957) 4.831 22.880 ( 2.968 -3.709 -1.576) 5.005 22.954 ( -4.514 -4.715 -0.723) 6.567 ======================= Grid point 290 (61/63) ======================= q-point: ( 0.36 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.906 ( 7.061 7.061 13.798) 17.032 3.220 ( 4.291 4.291 -14.523) 15.740 3.898 ( -12.647 -12.647 1.792) 17.975 4.013 ( -15.215 -15.215 1.133) 21.547 4.264 ( -4.878 -4.878 -1.729) 7.112 4.445 ( -2.288 -2.288 0.255) 3.245 5.036 ( -5.840 -5.840 15.347) 17.428 5.344 ( -11.781 -11.781 10.448) 19.665 5.389 ( 7.171 7.171 0.964) 10.187 5.533 ( -0.275 -0.275 10.776) 10.783 6.409 ( 14.983 14.983 -0.017) 21.190 6.806 ( 13.135 13.135 1.986) 18.682 7.148 ( -8.047 -8.047 2.237) 11.598 7.256 ( 4.646 4.646 -21.964) 22.925 7.270 ( 5.527 5.527 1.363) 7.934 7.300 ( 0.169 0.169 -1.282) 1.304 7.632 ( 0.038 0.038 1.353) 1.354 7.732 ( 0.588 0.588 -0.931) 1.248 7.777 ( -4.105 -4.105 -10.271) 11.798 8.008 ( -4.566 -4.566 5.479) 8.469 8.382 ( 2.597 2.597 -5.899) 6.949 8.705 ( -1.786 -1.786 -12.205) 12.464 8.799 ( -11.557 -11.557 4.020) 16.832 9.098 ( -8.898 -8.898 -16.435) 20.699 10.543 ( 17.630 17.630 18.299) 30.927 11.090 ( 16.017 16.017 -17.047) 28.350 11.121 ( 0.617 0.617 20.429) 20.447 11.605 ( 1.626 1.626 -16.555) 16.714 11.857 ( 1.566 1.566 8.058) 8.357 12.163 ( -5.902 -5.902 6.394) 10.514 14.093 ( 7.201 7.201 8.619) 13.342 14.390 ( 1.072 1.072 8.918) 9.046 14.561 ( 6.569 6.569 -7.296) 11.812 14.946 ( 1.721 1.721 -8.246) 8.598 15.027 ( -0.181 -0.181 -1.078) 1.108 15.371 ( -4.811 -4.811 1.709) 7.015 15.588 ( -6.710 -6.710 1.171) 9.562 15.752 ( -9.169 -9.169 -2.170) 13.147 16.355 ( 6.250 6.250 8.246) 12.088 16.525 ( 5.437 5.437 -6.647) 10.164 16.676 ( 1.074 1.074 1.906) 2.438 17.377 ( -10.891 -10.891 0.137) 15.402 18.044 ( 1.645 1.645 -0.349) 2.352 18.364 ( -8.324 -8.324 -0.445) 11.781 18.774 ( 0.709 0.709 -1.140) 1.518 19.102 ( -6.820 -6.820 -1.487) 9.759 19.234 ( 0.198 0.198 0.719) 0.772 19.433 ( -5.338 -5.338 1.452) 7.687 21.327 ( 0.768 0.768 -0.006) 1.087 21.439 ( -2.136 -2.136 -0.714) 3.103 22.329 ( 3.241 3.241 1.737) 4.902 22.496 ( -2.713 -2.713 0.145) 3.840 22.812 ( -0.953 -0.953 -1.466) 1.992 22.950 ( -5.124 -5.124 -0.020) 7.247 ======================= Grid point 291 (62/63) ======================= q-point: ( 0.45 0.36 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.159 ( 17.923 -8.601 9.136) 21.878 3.376 ( 10.044 -5.930 -9.936) 15.322 3.572 ( -18.258 -18.398 1.427) 25.960 3.685 ( -16.796 -15.000 -3.221) 22.748 4.239 ( 2.625 -7.127 -2.575) 8.019 4.349 ( -7.144 -7.295 -1.863) 10.379 5.005 ( 2.577 -0.325 20.016) 20.183 5.114 ( -8.603 -2.975 15.377) 17.869 5.523 ( 4.902 3.035 4.632) 7.396 5.566 ( 0.538 2.942 7.834) 8.386 6.698 ( 14.210 6.371 -0.532) 15.582 6.946 ( -10.653 -0.959 -0.051) 10.696 7.056 ( 10.072 13.446 -0.822) 16.820 7.209 ( -5.246 10.345 -6.916) 13.504 7.330 ( 4.133 4.185 -6.111) 8.481 7.412 ( 0.087 8.510 -2.862) 8.979 7.616 ( -0.668 2.375 -4.419) 5.061 7.656 ( -0.911 -0.929 -5.911) 6.052 7.828 ( 3.204 -5.451 -2.747) 6.893 7.905 ( -5.022 -3.754 0.990) 6.348 8.438 ( 4.038 -6.466 3.619) 8.439 8.574 ( -9.866 -9.673 6.824) 15.410 8.761 ( 6.364 -3.510 -17.819) 19.244 8.920 ( -9.138 -5.458 -20.042) 22.693 10.853 ( 13.707 13.105 20.226) 27.726 11.057 ( -7.058 7.379 20.907) 23.268 11.373 ( 12.523 12.593 -16.778) 24.432 11.559 ( -6.223 7.729 -16.972) 19.660 11.924 ( 5.032 -3.979 7.282) 9.704 12.039 ( -6.475 -6.684 6.809) 11.531 14.241 ( 7.493 7.038 8.480) 13.326 14.360 ( -4.181 4.984 8.682) 10.849 14.707 ( 7.972 7.285 -6.656) 12.686 14.857 ( -7.126 7.442 -6.271) 12.062 15.144 ( 8.274 -5.425 -3.229) 10.407 15.288 ( -5.379 -6.773 -0.819) 8.688 15.488 ( -1.103 -5.685 0.806) 5.847 15.572 ( -8.247 -7.720 -0.291) 11.300 16.472 ( 5.450 7.712 4.528) 10.473 16.556 ( -2.626 9.443 0.143) 9.802 16.812 ( 12.882 -0.886 -0.741) 12.934 17.103 ( -15.803 -2.557 -0.161) 16.009 18.108 ( 4.632 -2.665 -0.379) 5.357 18.218 ( -6.617 -5.917 -0.425) 8.886 18.845 ( 5.600 -5.195 -1.248) 7.740 18.968 ( -6.784 -6.986 -1.491) 9.851 19.267 ( 2.794 -3.056 0.883) 4.233 19.337 ( -4.369 -4.692 1.272) 6.537 21.352 ( 1.783 -1.146 -0.248) 2.134 21.394 ( -2.385 -2.231 -0.462) 3.299 22.390 ( 2.988 0.686 1.082) 3.251 22.444 ( -2.674 -1.324 0.474) 3.021 22.812 ( 1.192 -2.999 -0.770) 3.318 22.861 ( -3.775 -4.483 -0.267) 5.866 ======================= Grid point 302 (63/63) ======================= q-point: ( 0.45 0.45 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.092 ( 2.341 2.341 9.918) 10.456 3.250 ( -13.216 -13.216 7.005) 19.960 3.331 ( 1.412 1.412 -11.166) 11.343 3.441 ( -9.568 -9.568 -8.585) 16.025 4.152 ( -1.094 -1.094 -3.549) 3.871 4.204 ( -6.063 -6.063 -3.413) 9.229 5.024 ( 1.858 1.858 22.092) 22.248 5.064 ( -2.179 -2.179 20.140) 20.374 5.596 ( 3.098 3.098 4.551) 6.317 5.616 ( 1.199 1.199 5.778) 6.021 6.791 ( 3.742 3.742 -0.147) 5.295 6.870 ( -4.611 -4.611 0.411) 6.534 7.287 ( 8.678 8.678 -2.163) 12.462 7.336 ( 4.076 4.076 -0.229) 5.769 7.468 ( 5.633 5.633 -22.814) 24.165 7.587 ( 6.008 6.008 0.187) 8.499 7.600 ( -4.902 -4.902 -16.594) 17.984 7.642 ( 0.277 0.277 0.529) 0.658 7.766 ( 1.278 1.278 0.511) 1.878 7.827 ( -3.855 -3.855 2.811) 6.134 8.319 ( -3.413 -3.413 13.910) 14.724 8.376 ( -8.646 -8.646 14.946) 19.311 8.762 ( 2.494 2.494 -25.078) 25.325 8.830 ( -4.105 -4.105 -25.488) 26.141 11.058 ( 7.582 7.582 21.769) 24.266 11.133 ( 0.089 0.089 22.038) 22.039 11.571 ( 7.333 7.333 -17.274) 20.148 11.641 ( 0.395 0.395 -17.727) 17.736 11.881 ( -0.220 -0.220 6.914) 6.921 11.924 ( -4.588 -4.588 7.048) 9.580 14.367 ( 5.245 5.245 8.495) 11.278 14.418 ( 0.362 0.362 8.700) 8.715 14.861 ( 8.191 8.191 -6.214) 13.145 14.994 ( 0.659 0.659 -7.892) 7.947 15.037 ( 0.157 0.157 -2.096) 2.108 15.160 ( -6.525 -6.525 -2.583) 9.582 15.395 ( -2.512 -2.512 1.209) 3.752 15.430 ( -5.776 -5.776 0.429) 8.180 16.616 ( 6.821 6.821 2.474) 9.959 16.707 ( 0.444 0.444 1.943) 2.041 16.813 ( 6.184 6.184 -0.596) 8.765 16.990 ( -8.613 -8.613 0.305) 12.184 18.089 ( 0.610 0.610 -0.317) 0.919 18.128 ( -3.317 -3.317 -0.344) 4.703 18.800 ( 0.443 0.443 -1.075) 1.244 18.852 ( -4.618 -4.618 -1.210) 6.642 19.239 ( 0.069 0.069 0.555) 0.564 19.265 ( -2.579 -2.579 0.765) 3.726 21.340 ( 0.045 0.045 -0.317) 0.323 21.356 ( -1.497 -1.497 -0.375) 2.151 22.405 ( 0.848 0.848 0.719) 1.398 22.422 ( -0.991 -0.991 0.478) 1.480 22.775 ( -0.619 -0.619 -0.378) 0.953 22.792 ( -2.378 -2.378 -0.204) 3.369 =================== 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 3/32670 10.0 4384.559 4384.559 2469.707 0.000 0.000 0.000 3/32670 20.0 2946.722 2946.722 3037.978 0.000 0.000 0.000 3/32670 30.0 1469.945 1469.945 1520.985 0.000 0.000 0.000 3/32670 40.0 845.055 845.055 884.610 0.000 0.000 0.000 3/32670 50.0 548.272 548.272 571.945 0.000 0.000 0.000 3/32670 60.0 381.836 381.836 397.798 0.000 -0.000 0.000 3/32670 70.0 280.155 280.155 292.463 0.000 -0.000 0.000 3/32670 80.0 214.430 214.430 224.474 0.000 -0.000 0.000 3/32670 90.0 169.885 169.885 178.236 0.000 -0.000 0.000 3/32670 100.0 138.423 138.423 145.438 0.000 -0.000 0.000 3/32670 110.0 115.402 115.402 121.362 0.000 -0.000 0.000 3/32670 120.0 98.050 98.050 103.182 0.000 -0.000 0.000 3/32670 130.0 84.643 84.643 89.124 0.000 -0.000 0.000 3/32670 140.0 74.064 74.064 78.031 0.000 -0.000 0.000 3/32670 150.0 65.566 65.566 69.122 0.000 -0.000 0.000 3/32670 160.0 58.634 58.634 61.857 0.000 -0.000 0.000 3/32670 170.0 52.901 52.901 55.851 0.000 -0.000 0.000 3/32670 180.0 48.105 48.105 50.825 0.000 -0.000 0.000 3/32670 190.0 44.047 44.047 46.573 0.000 -0.000 0.000 3/32670 200.0 40.582 40.582 42.940 0.000 -0.000 0.000 3/32670 210.0 37.595 37.595 39.808 0.000 -0.000 0.000 3/32670 220.0 35.001 35.001 37.086 0.000 -0.000 0.000 3/32670 230.0 32.730 32.730 34.702 0.000 -0.000 0.000 3/32670 240.0 30.730 30.730 32.600 0.000 -0.000 0.000 3/32670 250.0 28.956 28.956 30.735 0.000 -0.000 0.000 3/32670 260.0 27.374 27.374 29.070 0.000 -0.000 0.000 3/32670 270.0 25.955 25.955 27.576 0.000 -0.000 0.000 3/32670 280.0 24.677 24.677 26.228 0.000 -0.000 0.000 3/32670 290.0 23.520 23.520 25.007 0.000 -0.000 0.000 3/32670 300.0 22.468 22.468 23.897 0.000 -0.000 0.000 3/32670 310.0 21.507 21.507 22.882 0.000 -0.000 0.000 3/32670 320.0 20.627 20.627 21.952 0.000 -0.000 0.000 3/32670 330.0 19.817 19.817 21.096 0.000 -0.000 0.000 3/32670 340.0 19.071 19.071 20.306 0.000 -0.000 0.000 3/32670 350.0 18.380 18.380 19.575 0.000 -0.000 0.000 3/32670 360.0 17.739 17.739 18.896 0.000 -0.000 0.000 3/32670 370.0 17.143 17.143 18.264 0.000 -0.000 0.000 3/32670 380.0 16.587 16.587 17.674 0.000 -0.000 0.000 3/32670 390.0 16.067 16.067 17.122 0.000 -0.000 0.000 3/32670 400.0 15.579 15.579 16.605 0.000 -0.000 0.000 3/32670 410.0 15.122 15.122 16.120 0.000 -0.000 0.000 3/32670 420.0 14.691 14.691 15.663 0.000 -0.000 0.000 3/32670 430.0 14.286 14.286 15.232 0.000 -0.000 0.000 3/32670 440.0 13.903 13.903 14.825 0.000 -0.000 0.000 3/32670 450.0 13.541 13.541 14.440 0.000 -0.000 0.000 3/32670 460.0 13.197 13.197 14.075 0.000 -0.000 0.000 3/32670 470.0 12.872 12.872 13.729 0.000 -0.000 0.000 3/32670 480.0 12.563 12.563 13.400 0.000 -0.000 0.000 3/32670 490.0 12.268 12.268 13.087 0.000 -0.000 0.000 3/32670 500.0 11.988 11.988 12.789 0.000 -0.000 0.000 3/32670 510.0 11.721 11.721 12.505 0.000 -0.000 0.000 3/32670 520.0 11.466 11.466 12.233 0.000 -0.000 0.000 3/32670 530.0 11.222 11.222 11.974 0.000 -0.000 0.000 3/32670 540.0 10.989 10.989 11.725 0.000 -0.000 0.000 3/32670 550.0 10.765 10.765 11.487 0.000 -0.000 0.000 3/32670 560.0 10.551 10.551 11.259 0.000 -0.000 0.000 3/32670 570.0 10.345 10.345 11.040 0.000 -0.000 0.000 3/32670 580.0 10.148 10.148 10.830 0.000 -0.000 0.000 3/32670 590.0 9.958 9.958 10.628 0.000 -0.000 0.000 3/32670 600.0 9.775 9.775 10.433 0.000 -0.000 0.000 3/32670 610.0 9.600 9.600 10.246 0.000 -0.000 0.000 3/32670 620.0 9.430 9.430 10.066 0.000 -0.000 0.000 3/32670 630.0 9.267 9.267 9.892 0.000 -0.000 0.000 3/32670 640.0 9.109 9.109 9.724 0.000 -0.000 0.000 3/32670 650.0 8.957 8.957 9.561 0.000 -0.000 0.000 3/32670 660.0 8.810 8.810 9.405 0.000 -0.000 0.000 3/32670 670.0 8.668 8.668 9.253 0.000 -0.000 0.000 3/32670 680.0 8.530 8.530 9.107 0.000 -0.000 0.000 3/32670 690.0 8.397 8.397 8.965 0.000 -0.000 0.000 3/32670 700.0 8.269 8.269 8.828 0.000 -0.000 0.000 3/32670 710.0 8.144 8.144 8.694 0.000 -0.000 0.000 3/32670 720.0 8.023 8.023 8.565 0.000 -0.000 0.000 3/32670 730.0 7.905 7.905 8.440 0.000 -0.000 0.000 3/32670 740.0 7.791 7.791 8.319 0.000 -0.000 0.000 3/32670 750.0 7.681 7.681 8.201 0.000 -0.000 0.000 3/32670 760.0 7.573 7.573 8.086 0.000 -0.000 0.000 3/32670 770.0 7.469 7.469 7.975 0.000 -0.000 0.000 3/32670 780.0 7.368 7.368 7.867 0.000 -0.000 0.000 3/32670 790.0 7.269 7.269 7.762 0.000 -0.000 0.000 3/32670 800.0 7.173 7.173 7.659 0.000 -0.000 0.000 3/32670 810.0 7.079 7.079 7.560 0.000 -0.000 0.000 3/32670 820.0 6.988 6.988 7.462 0.000 -0.000 0.000 3/32670 830.0 6.900 6.900 7.368 0.000 -0.000 0.000 3/32670 840.0 6.813 6.813 7.276 0.000 -0.000 0.000 3/32670 850.0 6.729 6.729 7.186 0.000 -0.000 0.000 3/32670 860.0 6.647 6.647 7.099 0.000 -0.000 0.000 3/32670 870.0 6.567 6.567 7.013 0.000 -0.000 0.000 3/32670 880.0 6.489 6.489 6.930 0.000 -0.000 0.000 3/32670 890.0 6.413 6.413 6.848 0.000 -0.000 0.000 3/32670 900.0 6.338 6.338 6.769 0.000 -0.000 0.000 3/32670 910.0 6.266 6.266 6.691 0.000 -0.000 0.000 3/32670 920.0 6.195 6.195 6.616 0.000 -0.000 0.000 3/32670 930.0 6.125 6.125 6.542 0.000 -0.000 0.000 3/32670 940.0 6.057 6.057 6.469 0.000 -0.000 0.000 3/32670 950.0 5.991 5.991 6.399 0.000 -0.000 0.000 3/32670 960.0 5.926 5.926 6.329 0.000 -0.000 0.000 3/32670 970.0 5.863 5.863 6.262 0.000 -0.000 0.000 3/32670 980.0 5.801 5.801 6.195 0.000 -0.000 0.000 3/32670 990.0 5.740 5.740 6.131 0.000 -0.000 0.000 3/32670 1000.0 5.681 5.681 6.067 0.000 -0.000 0.000 3/32670 Thermal conductivity related properties were written into "kappa-m11115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:43:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|