----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:50:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.106009020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.287271310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): *1 In 0.00000000000000 0.89535358352276 0.40655480992283 114.818 2 In 0.50000000000000 0.10464641647723 0.90655480992283 114.818 *3 In 0.50000000000000 0.60374251165359 0.52333827676576 114.818 4 In 0.00000000000000 0.39625748834641 0.02333827676576 114.818 *5 In 0.50000000000000 0.19546465700166 0.30332923766056 114.818 6 In 0.00000000000000 0.80453534299834 0.80332923766056 114.818 *7 In 0.50000000000000 0.47954083615834 0.25203815945137 114.818 8 In 0.00000000000000 0.52045916384166 0.75203815945137 114.818 *9 In 0.50000000000000 0.85584966368695 0.11237991182496 114.818 10 In 0.00000000000000 0.14415033631305 0.61237991182496 114.818 *11 Br 0.00000000000000 0.40674388865796 0.45310956075902 79.904 12 Br 0.50000000000000 0.59325611134204 0.95310956075902 79.904 *13 Se 0.50000000000000 0.71024408132640 0.35760660056665 78.960 14 Se 0.00000000000000 0.28975591867360 0.85760660056665 78.960 *15 Se 0.50000000000000 0.41686583215729 0.65757048691250 78.960 16 Se 0.00000000000000 0.58313416784271 0.15757048691250 78.960 *17 Se 0.00000000000000 0.77370785250590 0.57233600815984 78.960 18 Se 0.50000000000000 0.22629214749410 0.07233600815984 78.960 *19 Se 0.50000000000000 0.07394909587660 0.46390053916260 78.960 20 Se 0.00000000000000 0.92605090412340 0.96390053916260 78.960 *21 Se 0.00000000000000 0.03392642911596 0.24675640881392 78.960 22 Se 0.50000000000000 0.96607357088404 0.74675640881393 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.106009020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.287271310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): *1 In 0.00000000000000 0.89535358352276 0.40655480992283 114.818 > 1 2 In 0.50000000000000 0.10464641647723 0.90655480992283 114.818 > 2 *3 In 0.50000000000000 0.60374251165359 0.52333827676576 114.818 > 3 4 In 0.00000000000000 0.39625748834641 0.02333827676576 114.818 > 4 *5 In 0.50000000000000 0.19546465700166 0.30332923766056 114.818 > 5 6 In 0.00000000000000 0.80453534299834 0.80332923766056 114.818 > 6 *7 In 0.50000000000000 0.47954083615834 0.25203815945137 114.818 > 7 8 In 0.00000000000000 0.52045916384166 0.75203815945137 114.818 > 8 *9 In 0.50000000000000 0.85584966368695 0.11237991182496 114.818 > 9 10 In 0.00000000000000 0.14415033631305 0.61237991182496 114.818 > 10 *11 Br 0.00000000000000 0.40674388865796 0.45310956075902 79.904 > 11 12 Br 0.50000000000000 0.59325611134204 0.95310956075902 79.904 > 12 *13 Se 0.50000000000000 0.71024408132640 0.35760660056665 78.960 > 13 14 Se 0.00000000000000 0.28975591867360 0.85760660056665 78.960 > 14 *15 Se 0.50000000000000 0.41686583215729 0.65757048691250 78.960 > 15 16 Se 0.00000000000000 0.58313416784271 0.15757048691250 78.960 > 16 *17 Se 0.00000000000000 0.77370785250590 0.57233600815984 78.960 > 17 18 Se 0.50000000000000 0.22629214749410 0.07233600815984 78.960 > 18 *19 Se 0.50000000000000 0.07394909587660 0.46390053916260 78.960 > 19 20 Se 0.00000000000000 0.92605090412340 0.96390053916260 78.960 > 20 *21 Se 0.00000000000000 0.03392642911596 0.24675640881392 78.960 > 21 22 Se 0.50000000000000 0.96607357088404 0.74675640881393 78.960 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.318027060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.574542619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): *1 In 0.00000000000000 0.44767679176138 0.40655480992283 114.818 > 1 2 In 0.33333333333333 0.44767679176138 0.40655480992283 114.818 > 1 3 In 0.66666666666667 0.44767679176138 0.40655480992283 114.818 > 1 4 In 0.00000000000000 0.94767679176138 0.40655480992283 114.818 > 1 5 In 0.33333333333333 0.94767679176138 0.40655480992283 114.818 > 1 6 In 0.66666666666667 0.94767679176138 0.40655480992283 114.818 > 1 7 In 0.16666666666667 0.05232320823862 0.90655480992283 114.818 > 2 8 In 0.50000000000000 0.05232320823862 0.90655480992283 114.818 > 2 9 In 0.83333333333333 0.05232320823862 0.90655480992283 114.818 > 2 10 In 0.16666666666667 0.55232320823862 0.90655480992283 114.818 > 2 11 In 0.50000000000000 0.55232320823862 0.90655480992283 114.818 > 2 12 In 0.83333333333333 0.55232320823862 0.90655480992283 114.818 > 2 *13 In 0.16666666666667 0.30187125582680 0.52333827676576 114.818 > 3 14 In 0.50000000000000 0.30187125582680 0.52333827676576 114.818 > 3 15 In 0.83333333333333 0.30187125582680 0.52333827676576 114.818 > 3 16 In 0.16666666666667 0.80187125582680 0.52333827676576 114.818 > 3 17 In 0.50000000000000 0.80187125582680 0.52333827676576 114.818 > 3 18 In 0.83333333333333 0.80187125582680 0.52333827676576 114.818 > 3 19 In 0.00000000000000 0.19812874417320 0.02333827676576 114.818 > 4 20 In 0.33333333333333 0.19812874417320 0.02333827676576 114.818 > 4 21 In 0.66666666666667 0.19812874417320 0.02333827676576 114.818 > 4 22 In 0.00000000000000 0.69812874417320 0.02333827676576 114.818 > 4 23 In 0.33333333333333 0.69812874417320 0.02333827676576 114.818 > 4 24 In 0.66666666666667 0.69812874417320 0.02333827676576 114.818 > 4 *25 In 0.16666666666667 0.09773232850083 0.30332923766056 114.818 > 5 26 In 0.50000000000000 0.09773232850083 0.30332923766056 114.818 > 5 27 In 0.83333333333333 0.09773232850083 0.30332923766056 114.818 > 5 28 In 0.16666666666667 0.59773232850083 0.30332923766056 114.818 > 5 29 In 0.50000000000000 0.59773232850083 0.30332923766056 114.818 > 5 30 In 0.83333333333333 0.59773232850083 0.30332923766056 114.818 > 5 31 In 0.00000000000000 0.40226767149917 0.80332923766056 114.818 > 6 32 In 0.33333333333333 0.40226767149917 0.80332923766056 114.818 > 6 33 In 0.66666666666667 0.40226767149917 0.80332923766056 114.818 > 6 34 In 0.00000000000000 0.90226767149917 0.80332923766056 114.818 > 6 35 In 0.33333333333333 0.90226767149917 0.80332923766056 114.818 > 6 36 In 0.66666666666667 0.90226767149917 0.80332923766056 114.818 > 6 *37 In 0.16666666666667 0.23977041807917 0.25203815945137 114.818 > 7 38 In 0.50000000000000 0.23977041807917 0.25203815945137 114.818 > 7 39 In 0.83333333333333 0.23977041807917 0.25203815945137 114.818 > 7 40 In 0.16666666666667 0.73977041807917 0.25203815945137 114.818 > 7 41 In 0.50000000000000 0.73977041807917 0.25203815945137 114.818 > 7 42 In 0.83333333333333 0.73977041807917 0.25203815945137 114.818 > 7 43 In 0.00000000000000 0.26022958192083 0.75203815945137 114.818 > 8 44 In 0.33333333333333 0.26022958192083 0.75203815945137 114.818 > 8 45 In 0.66666666666667 0.26022958192083 0.75203815945137 114.818 > 8 46 In 0.00000000000000 0.76022958192083 0.75203815945137 114.818 > 8 47 In 0.33333333333333 0.76022958192083 0.75203815945137 114.818 > 8 48 In 0.66666666666667 0.76022958192083 0.75203815945137 114.818 > 8 *49 In 0.16666666666667 0.42792483184347 0.11237991182496 114.818 > 9 50 In 0.50000000000000 0.42792483184347 0.11237991182496 114.818 > 9 51 In 0.83333333333333 0.42792483184347 0.11237991182496 114.818 > 9 52 In 0.16666666666667 0.92792483184347 0.11237991182496 114.818 > 9 53 In 0.50000000000000 0.92792483184347 0.11237991182496 114.818 > 9 54 In 0.83333333333333 0.92792483184347 0.11237991182496 114.818 > 9 55 In 0.00000000000000 0.07207516815653 0.61237991182496 114.818 > 10 56 In 0.33333333333333 0.07207516815653 0.61237991182496 114.818 > 10 57 In 0.66666666666667 0.07207516815653 0.61237991182496 114.818 > 10 58 In 0.00000000000000 0.57207516815653 0.61237991182496 114.818 > 10 59 In 0.33333333333333 0.57207516815653 0.61237991182496 114.818 > 10 60 In 0.66666666666667 0.57207516815653 0.61237991182496 114.818 > 10 *61 Br 0.00000000000000 0.20337194432898 0.45310956075902 79.904 > 11 62 Br 0.33333333333333 0.20337194432898 0.45310956075902 79.904 > 11 63 Br 0.66666666666667 0.20337194432898 0.45310956075902 79.904 > 11 64 Br 0.00000000000000 0.70337194432898 0.45310956075902 79.904 > 11 65 Br 0.33333333333333 0.70337194432898 0.45310956075902 79.904 > 11 66 Br 0.66666666666667 0.70337194432898 0.45310956075902 79.904 > 11 67 Br 0.16666666666667 0.29662805567102 0.95310956075902 79.904 > 12 68 Br 0.50000000000000 0.29662805567102 0.95310956075902 79.904 > 12 69 Br 0.83333333333333 0.29662805567102 0.95310956075902 79.904 > 12 70 Br 0.16666666666667 0.79662805567102 0.95310956075902 79.904 > 12 71 Br 0.50000000000000 0.79662805567102 0.95310956075902 79.904 > 12 72 Br 0.83333333333333 0.79662805567102 0.95310956075902 79.904 > 12 *73 Se 0.16666666666667 0.35512204066320 0.35760660056665 78.960 > 13 74 Se 0.50000000000000 0.35512204066320 0.35760660056665 78.960 > 13 75 Se 0.83333333333333 0.35512204066320 0.35760660056665 78.960 > 13 76 Se 0.16666666666667 0.85512204066320 0.35760660056665 78.960 > 13 77 Se 0.50000000000000 0.85512204066320 0.35760660056665 78.960 > 13 78 Se 0.83333333333333 0.85512204066320 0.35760660056665 78.960 > 13 79 Se 0.00000000000000 0.14487795933680 0.85760660056665 78.960 > 14 80 Se 0.33333333333333 0.14487795933680 0.85760660056665 78.960 > 14 81 Se 0.66666666666667 0.14487795933680 0.85760660056665 78.960 > 14 82 Se 0.00000000000000 0.64487795933680 0.85760660056665 78.960 > 14 83 Se 0.33333333333333 0.64487795933680 0.85760660056665 78.960 > 14 84 Se 0.66666666666667 0.64487795933680 0.85760660056665 78.960 > 14 *85 Se 0.16666666666667 0.20843291607865 0.65757048691250 78.960 > 15 86 Se 0.50000000000000 0.20843291607865 0.65757048691250 78.960 > 15 87 Se 0.83333333333333 0.20843291607865 0.65757048691250 78.960 > 15 88 Se 0.16666666666667 0.70843291607865 0.65757048691250 78.960 > 15 89 Se 0.50000000000000 0.70843291607865 0.65757048691250 78.960 > 15 90 Se 0.83333333333333 0.70843291607865 0.65757048691250 78.960 > 15 91 Se 0.00000000000000 0.29156708392135 0.15757048691250 78.960 > 16 92 Se 0.33333333333333 0.29156708392135 0.15757048691250 78.960 > 16 93 Se 0.66666666666667 0.29156708392135 0.15757048691250 78.960 > 16 94 Se 0.00000000000000 0.79156708392135 0.15757048691250 78.960 > 16 95 Se 0.33333333333333 0.79156708392135 0.15757048691250 78.960 > 16 96 Se 0.66666666666667 0.79156708392135 0.15757048691250 78.960 > 16 *97 Se 0.00000000000000 0.38685392625295 0.57233600815984 78.960 > 17 98 Se 0.33333333333333 0.38685392625295 0.57233600815984 78.960 > 17 99 Se 0.66666666666667 0.38685392625295 0.57233600815984 78.960 > 17 100 Se 0.00000000000000 0.88685392625295 0.57233600815984 78.960 > 17 101 Se 0.33333333333333 0.88685392625295 0.57233600815984 78.960 > 17 102 Se 0.66666666666667 0.88685392625295 0.57233600815984 78.960 > 17 103 Se 0.16666666666667 0.11314607374705 0.07233600815984 78.960 > 18 104 Se 0.50000000000000 0.11314607374705 0.07233600815984 78.960 > 18 105 Se 0.83333333333333 0.11314607374705 0.07233600815984 78.960 > 18 106 Se 0.16666666666667 0.61314607374705 0.07233600815984 78.960 > 18 107 Se 0.50000000000000 0.61314607374705 0.07233600815984 78.960 > 18 108 Se 0.83333333333333 0.61314607374705 0.07233600815984 78.960 > 18 *109 Se 0.16666666666667 0.03697454793830 0.46390053916260 78.960 > 19 110 Se 0.50000000000000 0.03697454793830 0.46390053916260 78.960 > 19 111 Se 0.83333333333333 0.03697454793830 0.46390053916260 78.960 > 19 112 Se 0.16666666666667 0.53697454793830 0.46390053916260 78.960 > 19 113 Se 0.50000000000000 0.53697454793830 0.46390053916260 78.960 > 19 114 Se 0.83333333333333 0.53697454793830 0.46390053916260 78.960 > 19 115 Se 0.00000000000000 0.46302545206170 0.96390053916260 78.960 > 20 116 Se 0.33333333333333 0.46302545206170 0.96390053916260 78.960 > 20 117 Se 0.66666666666667 0.46302545206170 0.96390053916260 78.960 > 20 118 Se 0.00000000000000 0.96302545206170 0.96390053916260 78.960 > 20 119 Se 0.33333333333333 0.96302545206170 0.96390053916260 78.960 > 20 120 Se 0.66666666666667 0.96302545206170 0.96390053916260 78.960 > 20 *121 Se 0.00000000000000 0.01696321455798 0.24675640881392 78.960 > 21 122 Se 0.33333333333333 0.01696321455798 0.24675640881392 78.960 > 21 123 Se 0.66666666666667 0.01696321455798 0.24675640881392 78.960 > 21 124 Se 0.00000000000000 0.51696321455798 0.24675640881392 78.960 > 21 125 Se 0.33333333333333 0.51696321455798 0.24675640881392 78.960 > 21 126 Se 0.66666666666667 0.51696321455798 0.24675640881392 78.960 > 21 127 Se 0.16666666666667 0.48303678544202 0.74675640881393 78.960 > 22 128 Se 0.50000000000000 0.48303678544202 0.74675640881393 78.960 > 22 129 Se 0.83333333333333 0.48303678544202 0.74675640881393 78.960 > 22 130 Se 0.16666666666667 0.98303678544202 0.74675640881393 78.960 > 22 131 Se 0.50000000000000 0.98303678544202 0.74675640881393 78.960 > 22 132 Se 0.83333333333333 0.98303678544202 0.74675640881393 78.960 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3481700 0.0000000 0.0000000 0.0000000 12.3397629 0.0000000 0.0000000 0.0000000 10.4724557 -------------------------- Born effective charges -------------------------- 1 In 4.4566595 0.0000000 0.0000000 0.0000000 3.9698044 -0.7531289 0.0000000 -0.2332331 3.1183345 2 In 4.4566595 0.0000000 0.0000000 0.0000000 3.9698044 0.7531289 0.0000000 0.2332331 3.1183345 3 In 4.0157630 0.0000000 0.0000000 0.0000000 3.1606715 -0.1212118 0.0000000 -0.7940680 3.1799079 4 In 4.0157630 0.0000000 0.0000000 0.0000000 3.1606715 0.1212118 0.0000000 0.7940680 3.1799079 5 In 2.8153996 0.0000000 0.0000000 0.0000000 2.8083279 -0.5509986 0.0000000 -0.4978541 2.7712764 6 In 2.8153996 0.0000000 0.0000000 0.0000000 2.8083279 0.5509986 0.0000000 0.4978541 2.7712764 7 In 2.7347551 0.0000000 0.0000000 0.0000000 2.4901362 0.2247490 0.0000000 0.6277408 2.8232290 8 In 2.7347551 0.0000000 0.0000000 0.0000000 2.4901362 -0.2247490 0.0000000 -0.6277408 2.8232290 9 In 2.5398237 0.0000000 0.0000000 0.0000000 2.6151942 0.0850608 0.0000000 -0.1046190 2.8616485 10 In 2.5398237 0.0000000 0.0000000 0.0000000 2.6151942 -0.0850608 0.0000000 0.1046190 2.8616485 11 Br -2.1590344 0.0000000 0.0000000 0.0000000 -2.1349617 -0.1146583 0.0000000 -0.2789114 -2.1064176 12 Br -2.1590344 0.0000000 0.0000000 0.0000000 -2.1349617 0.1146583 0.0000000 0.2789114 -2.1064176 13 Se -2.3020581 0.0000000 0.0000000 0.0000000 -2.9132042 -0.7773842 0.0000000 -0.7047685 -2.4745027 14 Se -2.3020581 0.0000000 0.0000000 0.0000000 -2.9132042 0.7773842 0.0000000 0.7047685 -2.4745027 15 Se -3.0305237 0.0000000 0.0000000 0.0000000 -2.6460995 -0.2945079 0.0000000 -0.0984823 -2.2200833 16 Se -3.0305237 0.0000000 0.0000000 0.0000000 -2.6460995 0.2945079 0.0000000 0.0984823 -2.2200833 17 Se -2.6318826 0.0000000 0.0000000 0.0000000 -2.3957801 0.3690641 0.0000000 0.4653269 -2.4299523 18 Se -2.6318826 0.0000000 0.0000000 0.0000000 -2.3957801 -0.3690641 0.0000000 -0.4653269 -2.4299523 19 Se -3.2135591 0.0000000 0.0000000 0.0000000 -2.2669773 0.1741231 0.0000000 0.0745779 -3.2448501 20 Se -3.2135591 0.0000000 0.0000000 0.0000000 -2.2669773 -0.1741231 0.0000000 -0.0745779 -3.2448501 21 Se -3.2253430 0.0000000 0.0000000 0.0000000 -2.6871113 0.1892658 0.0000000 -0.1140882 -2.2785906 22 Se -3.2253430 0.0000000 0.0000000 0.0000000 -2.6871113 -0.1892658 0.0000000 0.1140882 -2.2785906 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 13530/13530 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3520 Number of blocks in projector: 3520 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 446 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 484 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 484 Use standard eigh solver. Tree of FC basis block matrices: - (3520, 3465), data: False |-- (484, 484), data: True |-- (484, 484), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (968, 946), data: False |-- (968, 22), data: (968, 44) @ (44, 22) |-- (468, 446), data: True |-- (500, 478), data: False |-- (500, 19), data: (500, 41) @ (41, 19) |-- (250, 231), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.005 Solver_block: 200 / 720 - Time: 0.933 Solver_block: 300 / 720 - Time: 0.923 Solver_block: 400 / 720 - Time: 0.926 Solver_block: 500 / 720 - Time: 0.927 Solver_block: 600 / 720 - Time: 0.920 Solver_block: 700 / 720 - Time: 0.927 Solver_block: 720 / 720 - Time: 0.324 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.046 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 396/396 Permutation basis: 13530/13530 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3520 Number of blocks in projector: 3520 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 446 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 484 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 484 Use standard eigh solver. Tree of FC basis block matrices: - (3520, 3465), data: False |-- (484, 484), data: True |-- (484, 484), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (968, 946), data: False |-- (968, 22), data: (968, 44) @ (44, 22) |-- (468, 446), data: True |-- (500, 478), data: False |-- (500, 19), data: (500, 41) @ (41, 19) |-- (250, 231), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:51:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:51:18]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.106009020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.287271310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): 1 In 0.00000000000000 0.89535358352276 0.40655480992283 114.818 2 In 0.50000000000000 0.10464641647723 0.90655480992283 114.818 3 In 0.50000000000000 0.60374251165359 0.52333827676576 114.818 4 In 0.00000000000000 0.39625748834641 0.02333827676576 114.818 5 In 0.50000000000000 0.19546465700166 0.30332923766056 114.818 6 In 0.00000000000000 0.80453534299834 0.80332923766056 114.818 7 In 0.50000000000000 0.47954083615834 0.25203815945137 114.818 8 In 0.00000000000000 0.52045916384166 0.75203815945137 114.818 9 In 0.50000000000000 0.85584966368695 0.11237991182496 114.818 10 In 0.00000000000000 0.14415033631305 0.61237991182496 114.818 11 Br 0.00000000000000 0.40674388865796 0.45310956075902 79.904 12 Br 0.50000000000000 0.59325611134204 0.95310956075902 79.904 13 Se 0.50000000000000 0.71024408132640 0.35760660056665 78.960 14 Se 0.00000000000000 0.28975591867360 0.85760660056665 78.960 15 Se 0.50000000000000 0.41686583215729 0.65757048691250 78.960 16 Se 0.00000000000000 0.58313416784271 0.15757048691250 78.960 17 Se 0.00000000000000 0.77370785250590 0.57233600815984 78.960 18 Se 0.50000000000000 0.22629214749410 0.07233600815984 78.960 19 Se 0.50000000000000 0.07394909587660 0.46390053916260 78.960 20 Se 0.00000000000000 0.92605090412340 0.96390053916260 78.960 21 Se 0.00000000000000 0.03392642911596 0.24675640881392 78.960 22 Se 0.50000000000000 0.96607357088404 0.74675640881393 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.318027060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.574542619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): 1 In 0.00000000000000 0.44767679176138 0.40655480992283 114.818 > 1 2 In 0.33333333333333 0.44767679176138 0.40655480992283 114.818 > 1 3 In 0.66666666666667 0.44767679176138 0.40655480992283 114.818 > 1 4 In 0.00000000000000 0.94767679176138 0.40655480992283 114.818 > 1 5 In 0.33333333333333 0.94767679176138 0.40655480992283 114.818 > 1 6 In 0.66666666666667 0.94767679176138 0.40655480992283 114.818 > 1 7 In 0.16666666666667 0.05232320823862 0.90655480992283 114.818 > 7 8 In 0.50000000000000 0.05232320823862 0.90655480992283 114.818 > 7 9 In 0.83333333333333 0.05232320823862 0.90655480992283 114.818 > 7 10 In 0.16666666666667 0.55232320823862 0.90655480992283 114.818 > 7 11 In 0.50000000000000 0.55232320823862 0.90655480992283 114.818 > 7 12 In 0.83333333333333 0.55232320823862 0.90655480992283 114.818 > 7 13 In 0.16666666666667 0.30187125582680 0.52333827676576 114.818 > 13 14 In 0.50000000000000 0.30187125582680 0.52333827676576 114.818 > 13 15 In 0.83333333333333 0.30187125582680 0.52333827676576 114.818 > 13 16 In 0.16666666666667 0.80187125582680 0.52333827676576 114.818 > 13 17 In 0.50000000000000 0.80187125582680 0.52333827676576 114.818 > 13 18 In 0.83333333333333 0.80187125582680 0.52333827676576 114.818 > 13 19 In 0.00000000000000 0.19812874417320 0.02333827676576 114.818 > 19 20 In 0.33333333333333 0.19812874417320 0.02333827676576 114.818 > 19 21 In 0.66666666666667 0.19812874417320 0.02333827676576 114.818 > 19 22 In 0.00000000000000 0.69812874417320 0.02333827676576 114.818 > 19 23 In 0.33333333333333 0.69812874417320 0.02333827676576 114.818 > 19 24 In 0.66666666666667 0.69812874417320 0.02333827676576 114.818 > 19 25 In 0.16666666666667 0.09773232850083 0.30332923766056 114.818 > 25 26 In 0.50000000000000 0.09773232850083 0.30332923766056 114.818 > 25 27 In 0.83333333333333 0.09773232850083 0.30332923766056 114.818 > 25 28 In 0.16666666666667 0.59773232850083 0.30332923766056 114.818 > 25 29 In 0.50000000000000 0.59773232850083 0.30332923766056 114.818 > 25 30 In 0.83333333333333 0.59773232850083 0.30332923766056 114.818 > 25 31 In 0.00000000000000 0.40226767149917 0.80332923766056 114.818 > 31 32 In 0.33333333333333 0.40226767149917 0.80332923766056 114.818 > 31 33 In 0.66666666666667 0.40226767149917 0.80332923766056 114.818 > 31 34 In 0.00000000000000 0.90226767149917 0.80332923766056 114.818 > 31 35 In 0.33333333333333 0.90226767149917 0.80332923766056 114.818 > 31 36 In 0.66666666666667 0.90226767149917 0.80332923766056 114.818 > 31 37 In 0.16666666666667 0.23977041807917 0.25203815945137 114.818 > 37 38 In 0.50000000000000 0.23977041807917 0.25203815945137 114.818 > 37 39 In 0.83333333333333 0.23977041807917 0.25203815945137 114.818 > 37 40 In 0.16666666666667 0.73977041807917 0.25203815945137 114.818 > 37 41 In 0.50000000000000 0.73977041807917 0.25203815945137 114.818 > 37 42 In 0.83333333333333 0.73977041807917 0.25203815945137 114.818 > 37 43 In 0.00000000000000 0.26022958192083 0.75203815945137 114.818 > 43 44 In 0.33333333333333 0.26022958192083 0.75203815945137 114.818 > 43 45 In 0.66666666666667 0.26022958192083 0.75203815945137 114.818 > 43 46 In 0.00000000000000 0.76022958192083 0.75203815945137 114.818 > 43 47 In 0.33333333333333 0.76022958192083 0.75203815945137 114.818 > 43 48 In 0.66666666666667 0.76022958192083 0.75203815945137 114.818 > 43 49 In 0.16666666666667 0.42792483184347 0.11237991182496 114.818 > 49 50 In 0.50000000000000 0.42792483184347 0.11237991182496 114.818 > 49 51 In 0.83333333333333 0.42792483184347 0.11237991182496 114.818 > 49 52 In 0.16666666666667 0.92792483184347 0.11237991182496 114.818 > 49 53 In 0.50000000000000 0.92792483184347 0.11237991182496 114.818 > 49 54 In 0.83333333333333 0.92792483184347 0.11237991182496 114.818 > 49 55 In 0.00000000000000 0.07207516815653 0.61237991182496 114.818 > 55 56 In 0.33333333333333 0.07207516815653 0.61237991182496 114.818 > 55 57 In 0.66666666666667 0.07207516815653 0.61237991182496 114.818 > 55 58 In 0.00000000000000 0.57207516815653 0.61237991182496 114.818 > 55 59 In 0.33333333333333 0.57207516815653 0.61237991182496 114.818 > 55 60 In 0.66666666666667 0.57207516815653 0.61237991182496 114.818 > 55 61 Br 0.00000000000000 0.20337194432898 0.45310956075902 79.904 > 61 62 Br 0.33333333333333 0.20337194432898 0.45310956075902 79.904 > 61 63 Br 0.66666666666667 0.20337194432898 0.45310956075902 79.904 > 61 64 Br 0.00000000000000 0.70337194432898 0.45310956075902 79.904 > 61 65 Br 0.33333333333333 0.70337194432898 0.45310956075902 79.904 > 61 66 Br 0.66666666666667 0.70337194432898 0.45310956075902 79.904 > 61 67 Br 0.16666666666667 0.29662805567102 0.95310956075902 79.904 > 67 68 Br 0.50000000000000 0.29662805567102 0.95310956075902 79.904 > 67 69 Br 0.83333333333333 0.29662805567102 0.95310956075902 79.904 > 67 70 Br 0.16666666666667 0.79662805567102 0.95310956075902 79.904 > 67 71 Br 0.50000000000000 0.79662805567102 0.95310956075902 79.904 > 67 72 Br 0.83333333333333 0.79662805567102 0.95310956075902 79.904 > 67 73 Se 0.16666666666667 0.35512204066320 0.35760660056665 78.960 > 73 74 Se 0.50000000000000 0.35512204066320 0.35760660056665 78.960 > 73 75 Se 0.83333333333333 0.35512204066320 0.35760660056665 78.960 > 73 76 Se 0.16666666666667 0.85512204066320 0.35760660056665 78.960 > 73 77 Se 0.50000000000000 0.85512204066320 0.35760660056665 78.960 > 73 78 Se 0.83333333333333 0.85512204066320 0.35760660056665 78.960 > 73 79 Se 0.00000000000000 0.14487795933680 0.85760660056665 78.960 > 79 80 Se 0.33333333333333 0.14487795933680 0.85760660056665 78.960 > 79 81 Se 0.66666666666667 0.14487795933680 0.85760660056665 78.960 > 79 82 Se 0.00000000000000 0.64487795933680 0.85760660056665 78.960 > 79 83 Se 0.33333333333333 0.64487795933680 0.85760660056665 78.960 > 79 84 Se 0.66666666666667 0.64487795933680 0.85760660056665 78.960 > 79 85 Se 0.16666666666667 0.20843291607865 0.65757048691250 78.960 > 85 86 Se 0.50000000000000 0.20843291607865 0.65757048691250 78.960 > 85 87 Se 0.83333333333333 0.20843291607865 0.65757048691250 78.960 > 85 88 Se 0.16666666666667 0.70843291607865 0.65757048691250 78.960 > 85 89 Se 0.50000000000000 0.70843291607865 0.65757048691250 78.960 > 85 90 Se 0.83333333333333 0.70843291607865 0.65757048691250 78.960 > 85 91 Se 0.00000000000000 0.29156708392135 0.15757048691250 78.960 > 91 92 Se 0.33333333333333 0.29156708392135 0.15757048691250 78.960 > 91 93 Se 0.66666666666667 0.29156708392135 0.15757048691250 78.960 > 91 94 Se 0.00000000000000 0.79156708392135 0.15757048691250 78.960 > 91 95 Se 0.33333333333333 0.79156708392135 0.15757048691250 78.960 > 91 96 Se 0.66666666666667 0.79156708392135 0.15757048691250 78.960 > 91 97 Se 0.00000000000000 0.38685392625295 0.57233600815984 78.960 > 97 98 Se 0.33333333333333 0.38685392625295 0.57233600815984 78.960 > 97 99 Se 0.66666666666667 0.38685392625295 0.57233600815984 78.960 > 97 100 Se 0.00000000000000 0.88685392625295 0.57233600815984 78.960 > 97 101 Se 0.33333333333333 0.88685392625295 0.57233600815984 78.960 > 97 102 Se 0.66666666666667 0.88685392625295 0.57233600815984 78.960 > 97 103 Se 0.16666666666667 0.11314607374705 0.07233600815984 78.960 > 103 104 Se 0.50000000000000 0.11314607374705 0.07233600815984 78.960 > 103 105 Se 0.83333333333333 0.11314607374705 0.07233600815984 78.960 > 103 106 Se 0.16666666666667 0.61314607374705 0.07233600815984 78.960 > 103 107 Se 0.50000000000000 0.61314607374705 0.07233600815984 78.960 > 103 108 Se 0.83333333333333 0.61314607374705 0.07233600815984 78.960 > 103 109 Se 0.16666666666667 0.03697454793830 0.46390053916260 78.960 > 109 110 Se 0.50000000000000 0.03697454793830 0.46390053916260 78.960 > 109 111 Se 0.83333333333333 0.03697454793830 0.46390053916260 78.960 > 109 112 Se 0.16666666666667 0.53697454793830 0.46390053916260 78.960 > 109 113 Se 0.50000000000000 0.53697454793830 0.46390053916260 78.960 > 109 114 Se 0.83333333333333 0.53697454793830 0.46390053916260 78.960 > 109 115 Se 0.00000000000000 0.46302545206170 0.96390053916260 78.960 > 115 116 Se 0.33333333333333 0.46302545206170 0.96390053916260 78.960 > 115 117 Se 0.66666666666667 0.46302545206170 0.96390053916260 78.960 > 115 118 Se 0.00000000000000 0.96302545206170 0.96390053916260 78.960 > 115 119 Se 0.33333333333333 0.96302545206170 0.96390053916260 78.960 > 115 120 Se 0.66666666666667 0.96302545206170 0.96390053916260 78.960 > 115 121 Se 0.00000000000000 0.01696321455798 0.24675640881392 78.960 > 121 122 Se 0.33333333333333 0.01696321455798 0.24675640881392 78.960 > 121 123 Se 0.66666666666667 0.01696321455798 0.24675640881392 78.960 > 121 124 Se 0.00000000000000 0.51696321455798 0.24675640881392 78.960 > 121 125 Se 0.33333333333333 0.51696321455798 0.24675640881392 78.960 > 121 126 Se 0.66666666666667 0.51696321455798 0.24675640881392 78.960 > 121 127 Se 0.16666666666667 0.48303678544202 0.74675640881393 78.960 > 127 128 Se 0.50000000000000 0.48303678544202 0.74675640881393 78.960 > 127 129 Se 0.83333333333333 0.48303678544202 0.74675640881393 78.960 > 127 130 Se 0.16666666666667 0.98303678544202 0.74675640881393 78.960 > 127 131 Se 0.50000000000000 0.98303678544202 0.74675640881393 78.960 > 127 132 Se 0.83333333333333 0.98303678544202 0.74675640881393 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3481700 0.0000000 0.0000000 0.0000000 12.3397629 0.0000000 0.0000000 0.0000000 10.4724557 -------------------------- Born effective charges -------------------------- 1 In 4.4566595 0.0000000 0.0000000 0.0000000 3.9698044 -0.7531289 0.0000000 -0.2332331 3.1183345 2 In 4.4566595 0.0000000 0.0000000 0.0000000 3.9698044 0.7531289 0.0000000 0.2332331 3.1183345 3 In 4.0157630 0.0000000 0.0000000 0.0000000 3.1606715 -0.1212118 0.0000000 -0.7940680 3.1799079 4 In 4.0157630 0.0000000 0.0000000 0.0000000 3.1606715 0.1212118 0.0000000 0.7940680 3.1799079 5 In 2.8153996 0.0000000 0.0000000 0.0000000 2.8083279 -0.5509986 0.0000000 -0.4978541 2.7712764 6 In 2.8153996 0.0000000 0.0000000 0.0000000 2.8083279 0.5509986 0.0000000 0.4978541 2.7712764 7 In 2.7347551 0.0000000 0.0000000 0.0000000 2.4901362 0.2247490 0.0000000 0.6277408 2.8232290 8 In 2.7347551 0.0000000 0.0000000 0.0000000 2.4901362 -0.2247490 0.0000000 -0.6277408 2.8232290 9 In 2.5398237 0.0000000 0.0000000 0.0000000 2.6151942 0.0850608 0.0000000 -0.1046190 2.8616485 10 In 2.5398237 0.0000000 0.0000000 0.0000000 2.6151942 -0.0850608 0.0000000 0.1046190 2.8616485 11 Br -2.1590344 0.0000000 0.0000000 0.0000000 -2.1349617 -0.1146583 0.0000000 -0.2789114 -2.1064176 12 Br -2.1590344 0.0000000 0.0000000 0.0000000 -2.1349617 0.1146583 0.0000000 0.2789114 -2.1064176 13 Se -2.3020581 0.0000000 0.0000000 0.0000000 -2.9132042 -0.7773842 0.0000000 -0.7047685 -2.4745027 14 Se -2.3020581 0.0000000 0.0000000 0.0000000 -2.9132042 0.7773842 0.0000000 0.7047685 -2.4745027 15 Se -3.0305237 0.0000000 0.0000000 0.0000000 -2.6460995 -0.2945079 0.0000000 -0.0984823 -2.2200833 16 Se -3.0305237 0.0000000 0.0000000 0.0000000 -2.6460995 0.2945079 0.0000000 0.0984823 -2.2200833 17 Se -2.6318826 0.0000000 0.0000000 0.0000000 -2.3957801 0.3690641 0.0000000 0.4653269 -2.4299523 18 Se -2.6318826 0.0000000 0.0000000 0.0000000 -2.3957801 -0.3690641 0.0000000 -0.4653269 -2.4299523 19 Se -3.2135591 0.0000000 0.0000000 0.0000000 -2.2669773 0.1741231 0.0000000 0.0745779 -3.2448501 20 Se -3.2135591 0.0000000 0.0000000 0.0000000 -2.2669773 -0.1741231 0.0000000 -0.0745779 -3.2448501 21 Se -3.2253430 0.0000000 0.0000000 0.0000000 -2.6871113 0.1892658 0.0000000 -0.1140882 -2.2785906 22 Se -3.2253430 0.0000000 0.0000000 0.0000000 -2.6871113 -0.1892658 0.0000000 0.1140882 -2.2785906 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:52:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:52:04]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.106009020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.287271310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): 1 In 0.00000000000000 0.89535358352276 0.40655480992283 114.818 2 In 0.50000000000000 0.10464641647723 0.90655480992283 114.818 3 In 0.50000000000000 0.60374251165359 0.52333827676576 114.818 4 In 0.00000000000000 0.39625748834641 0.02333827676576 114.818 5 In 0.50000000000000 0.19546465700166 0.30332923766056 114.818 6 In 0.00000000000000 0.80453534299834 0.80332923766056 114.818 7 In 0.50000000000000 0.47954083615834 0.25203815945137 114.818 8 In 0.00000000000000 0.52045916384166 0.75203815945137 114.818 9 In 0.50000000000000 0.85584966368695 0.11237991182496 114.818 10 In 0.00000000000000 0.14415033631305 0.61237991182496 114.818 11 Br 0.00000000000000 0.40674388865796 0.45310956075902 79.904 12 Br 0.50000000000000 0.59325611134204 0.95310956075902 79.904 13 Se 0.50000000000000 0.71024408132640 0.35760660056665 78.960 14 Se 0.00000000000000 0.28975591867360 0.85760660056665 78.960 15 Se 0.50000000000000 0.41686583215729 0.65757048691250 78.960 16 Se 0.00000000000000 0.58313416784271 0.15757048691250 78.960 17 Se 0.00000000000000 0.77370785250590 0.57233600815984 78.960 18 Se 0.50000000000000 0.22629214749410 0.07233600815984 78.960 19 Se 0.50000000000000 0.07394909587660 0.46390053916260 78.960 20 Se 0.00000000000000 0.92605090412340 0.96390053916260 78.960 21 Se 0.00000000000000 0.03392642911596 0.24675640881392 78.960 22 Se 0.50000000000000 0.96607357088404 0.74675640881393 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.318027060000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.574542619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.022205770000003 Atomic positions (fractional): 1 In 0.00000000000000 0.44767679176138 0.40655480992283 114.818 > 1 2 In 0.33333333333333 0.44767679176138 0.40655480992283 114.818 > 1 3 In 0.66666666666667 0.44767679176138 0.40655480992283 114.818 > 1 4 In 0.00000000000000 0.94767679176138 0.40655480992283 114.818 > 1 5 In 0.33333333333333 0.94767679176138 0.40655480992283 114.818 > 1 6 In 0.66666666666667 0.94767679176138 0.40655480992283 114.818 > 1 7 In 0.16666666666667 0.05232320823862 0.90655480992283 114.818 > 7 8 In 0.50000000000000 0.05232320823862 0.90655480992283 114.818 > 7 9 In 0.83333333333333 0.05232320823862 0.90655480992283 114.818 > 7 10 In 0.16666666666667 0.55232320823862 0.90655480992283 114.818 > 7 11 In 0.50000000000000 0.55232320823862 0.90655480992283 114.818 > 7 12 In 0.83333333333333 0.55232320823862 0.90655480992283 114.818 > 7 13 In 0.16666666666667 0.30187125582680 0.52333827676576 114.818 > 13 14 In 0.50000000000000 0.30187125582680 0.52333827676576 114.818 > 13 15 In 0.83333333333333 0.30187125582680 0.52333827676576 114.818 > 13 16 In 0.16666666666667 0.80187125582680 0.52333827676576 114.818 > 13 17 In 0.50000000000000 0.80187125582680 0.52333827676576 114.818 > 13 18 In 0.83333333333333 0.80187125582680 0.52333827676576 114.818 > 13 19 In 0.00000000000000 0.19812874417320 0.02333827676576 114.818 > 19 20 In 0.33333333333333 0.19812874417320 0.02333827676576 114.818 > 19 21 In 0.66666666666667 0.19812874417320 0.02333827676576 114.818 > 19 22 In 0.00000000000000 0.69812874417320 0.02333827676576 114.818 > 19 23 In 0.33333333333333 0.69812874417320 0.02333827676576 114.818 > 19 24 In 0.66666666666667 0.69812874417320 0.02333827676576 114.818 > 19 25 In 0.16666666666667 0.09773232850083 0.30332923766056 114.818 > 25 26 In 0.50000000000000 0.09773232850083 0.30332923766056 114.818 > 25 27 In 0.83333333333333 0.09773232850083 0.30332923766056 114.818 > 25 28 In 0.16666666666667 0.59773232850083 0.30332923766056 114.818 > 25 29 In 0.50000000000000 0.59773232850083 0.30332923766056 114.818 > 25 30 In 0.83333333333333 0.59773232850083 0.30332923766056 114.818 > 25 31 In 0.00000000000000 0.40226767149917 0.80332923766056 114.818 > 31 32 In 0.33333333333333 0.40226767149917 0.80332923766056 114.818 > 31 33 In 0.66666666666667 0.40226767149917 0.80332923766056 114.818 > 31 34 In 0.00000000000000 0.90226767149917 0.80332923766056 114.818 > 31 35 In 0.33333333333333 0.90226767149917 0.80332923766056 114.818 > 31 36 In 0.66666666666667 0.90226767149917 0.80332923766056 114.818 > 31 37 In 0.16666666666667 0.23977041807917 0.25203815945137 114.818 > 37 38 In 0.50000000000000 0.23977041807917 0.25203815945137 114.818 > 37 39 In 0.83333333333333 0.23977041807917 0.25203815945137 114.818 > 37 40 In 0.16666666666667 0.73977041807917 0.25203815945137 114.818 > 37 41 In 0.50000000000000 0.73977041807917 0.25203815945137 114.818 > 37 42 In 0.83333333333333 0.73977041807917 0.25203815945137 114.818 > 37 43 In 0.00000000000000 0.26022958192083 0.75203815945137 114.818 > 43 44 In 0.33333333333333 0.26022958192083 0.75203815945137 114.818 > 43 45 In 0.66666666666667 0.26022958192083 0.75203815945137 114.818 > 43 46 In 0.00000000000000 0.76022958192083 0.75203815945137 114.818 > 43 47 In 0.33333333333333 0.76022958192083 0.75203815945137 114.818 > 43 48 In 0.66666666666667 0.76022958192083 0.75203815945137 114.818 > 43 49 In 0.16666666666667 0.42792483184347 0.11237991182496 114.818 > 49 50 In 0.50000000000000 0.42792483184347 0.11237991182496 114.818 > 49 51 In 0.83333333333333 0.42792483184347 0.11237991182496 114.818 > 49 52 In 0.16666666666667 0.92792483184347 0.11237991182496 114.818 > 49 53 In 0.50000000000000 0.92792483184347 0.11237991182496 114.818 > 49 54 In 0.83333333333333 0.92792483184347 0.11237991182496 114.818 > 49 55 In 0.00000000000000 0.07207516815653 0.61237991182496 114.818 > 55 56 In 0.33333333333333 0.07207516815653 0.61237991182496 114.818 > 55 57 In 0.66666666666667 0.07207516815653 0.61237991182496 114.818 > 55 58 In 0.00000000000000 0.57207516815653 0.61237991182496 114.818 > 55 59 In 0.33333333333333 0.57207516815653 0.61237991182496 114.818 > 55 60 In 0.66666666666667 0.57207516815653 0.61237991182496 114.818 > 55 61 Br 0.00000000000000 0.20337194432898 0.45310956075902 79.904 > 61 62 Br 0.33333333333333 0.20337194432898 0.45310956075902 79.904 > 61 63 Br 0.66666666666667 0.20337194432898 0.45310956075902 79.904 > 61 64 Br 0.00000000000000 0.70337194432898 0.45310956075902 79.904 > 61 65 Br 0.33333333333333 0.70337194432898 0.45310956075902 79.904 > 61 66 Br 0.66666666666667 0.70337194432898 0.45310956075902 79.904 > 61 67 Br 0.16666666666667 0.29662805567102 0.95310956075902 79.904 > 67 68 Br 0.50000000000000 0.29662805567102 0.95310956075902 79.904 > 67 69 Br 0.83333333333333 0.29662805567102 0.95310956075902 79.904 > 67 70 Br 0.16666666666667 0.79662805567102 0.95310956075902 79.904 > 67 71 Br 0.50000000000000 0.79662805567102 0.95310956075902 79.904 > 67 72 Br 0.83333333333333 0.79662805567102 0.95310956075902 79.904 > 67 73 Se 0.16666666666667 0.35512204066320 0.35760660056665 78.960 > 73 74 Se 0.50000000000000 0.35512204066320 0.35760660056665 78.960 > 73 75 Se 0.83333333333333 0.35512204066320 0.35760660056665 78.960 > 73 76 Se 0.16666666666667 0.85512204066320 0.35760660056665 78.960 > 73 77 Se 0.50000000000000 0.85512204066320 0.35760660056665 78.960 > 73 78 Se 0.83333333333333 0.85512204066320 0.35760660056665 78.960 > 73 79 Se 0.00000000000000 0.14487795933680 0.85760660056665 78.960 > 79 80 Se 0.33333333333333 0.14487795933680 0.85760660056665 78.960 > 79 81 Se 0.66666666666667 0.14487795933680 0.85760660056665 78.960 > 79 82 Se 0.00000000000000 0.64487795933680 0.85760660056665 78.960 > 79 83 Se 0.33333333333333 0.64487795933680 0.85760660056665 78.960 > 79 84 Se 0.66666666666667 0.64487795933680 0.85760660056665 78.960 > 79 85 Se 0.16666666666667 0.20843291607865 0.65757048691250 78.960 > 85 86 Se 0.50000000000000 0.20843291607865 0.65757048691250 78.960 > 85 87 Se 0.83333333333333 0.20843291607865 0.65757048691250 78.960 > 85 88 Se 0.16666666666667 0.70843291607865 0.65757048691250 78.960 > 85 89 Se 0.50000000000000 0.70843291607865 0.65757048691250 78.960 > 85 90 Se 0.83333333333333 0.70843291607865 0.65757048691250 78.960 > 85 91 Se 0.00000000000000 0.29156708392135 0.15757048691250 78.960 > 91 92 Se 0.33333333333333 0.29156708392135 0.15757048691250 78.960 > 91 93 Se 0.66666666666667 0.29156708392135 0.15757048691250 78.960 > 91 94 Se 0.00000000000000 0.79156708392135 0.15757048691250 78.960 > 91 95 Se 0.33333333333333 0.79156708392135 0.15757048691250 78.960 > 91 96 Se 0.66666666666667 0.79156708392135 0.15757048691250 78.960 > 91 97 Se 0.00000000000000 0.38685392625295 0.57233600815984 78.960 > 97 98 Se 0.33333333333333 0.38685392625295 0.57233600815984 78.960 > 97 99 Se 0.66666666666667 0.38685392625295 0.57233600815984 78.960 > 97 100 Se 0.00000000000000 0.88685392625295 0.57233600815984 78.960 > 97 101 Se 0.33333333333333 0.88685392625295 0.57233600815984 78.960 > 97 102 Se 0.66666666666667 0.88685392625295 0.57233600815984 78.960 > 97 103 Se 0.16666666666667 0.11314607374705 0.07233600815984 78.960 > 103 104 Se 0.50000000000000 0.11314607374705 0.07233600815984 78.960 > 103 105 Se 0.83333333333333 0.11314607374705 0.07233600815984 78.960 > 103 106 Se 0.16666666666667 0.61314607374705 0.07233600815984 78.960 > 103 107 Se 0.50000000000000 0.61314607374705 0.07233600815984 78.960 > 103 108 Se 0.83333333333333 0.61314607374705 0.07233600815984 78.960 > 103 109 Se 0.16666666666667 0.03697454793830 0.46390053916260 78.960 > 109 110 Se 0.50000000000000 0.03697454793830 0.46390053916260 78.960 > 109 111 Se 0.83333333333333 0.03697454793830 0.46390053916260 78.960 > 109 112 Se 0.16666666666667 0.53697454793830 0.46390053916260 78.960 > 109 113 Se 0.50000000000000 0.53697454793830 0.46390053916260 78.960 > 109 114 Se 0.83333333333333 0.53697454793830 0.46390053916260 78.960 > 109 115 Se 0.00000000000000 0.46302545206170 0.96390053916260 78.960 > 115 116 Se 0.33333333333333 0.46302545206170 0.96390053916260 78.960 > 115 117 Se 0.66666666666667 0.46302545206170 0.96390053916260 78.960 > 115 118 Se 0.00000000000000 0.96302545206170 0.96390053916260 78.960 > 115 119 Se 0.33333333333333 0.96302545206170 0.96390053916260 78.960 > 115 120 Se 0.66666666666667 0.96302545206170 0.96390053916260 78.960 > 115 121 Se 0.00000000000000 0.01696321455798 0.24675640881392 78.960 > 121 122 Se 0.33333333333333 0.01696321455798 0.24675640881392 78.960 > 121 123 Se 0.66666666666667 0.01696321455798 0.24675640881392 78.960 > 121 124 Se 0.00000000000000 0.51696321455798 0.24675640881392 78.960 > 121 125 Se 0.33333333333333 0.51696321455798 0.24675640881392 78.960 > 121 126 Se 0.66666666666667 0.51696321455798 0.24675640881392 78.960 > 121 127 Se 0.16666666666667 0.48303678544202 0.74675640881393 78.960 > 127 128 Se 0.50000000000000 0.48303678544202 0.74675640881393 78.960 > 127 129 Se 0.83333333333333 0.48303678544202 0.74675640881393 78.960 > 127 130 Se 0.16666666666667 0.98303678544202 0.74675640881393 78.960 > 127 131 Se 0.50000000000000 0.98303678544202 0.74675640881393 78.960 > 127 132 Se 0.83333333333333 0.98303678544202 0.74675640881393 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.3481700 0.0000000 0.0000000 0.0000000 12.3397629 0.0000000 0.0000000 0.0000000 10.4724557 -------------------------- Born effective charges -------------------------- 1 In 4.4566595 0.0000000 0.0000000 0.0000000 3.9698044 -0.7531289 0.0000000 -0.2332331 3.1183345 2 In 4.4566595 0.0000000 0.0000000 0.0000000 3.9698044 0.7531289 0.0000000 0.2332331 3.1183345 3 In 4.0157630 0.0000000 0.0000000 0.0000000 3.1606715 -0.1212118 0.0000000 -0.7940680 3.1799079 4 In 4.0157630 0.0000000 0.0000000 0.0000000 3.1606715 0.1212118 0.0000000 0.7940680 3.1799079 5 In 2.8153996 0.0000000 0.0000000 0.0000000 2.8083279 -0.5509986 0.0000000 -0.4978541 2.7712764 6 In 2.8153996 0.0000000 0.0000000 0.0000000 2.8083279 0.5509986 0.0000000 0.4978541 2.7712764 7 In 2.7347551 0.0000000 0.0000000 0.0000000 2.4901362 0.2247490 0.0000000 0.6277408 2.8232290 8 In 2.7347551 0.0000000 0.0000000 0.0000000 2.4901362 -0.2247490 0.0000000 -0.6277408 2.8232290 9 In 2.5398237 0.0000000 0.0000000 0.0000000 2.6151942 0.0850608 0.0000000 -0.1046190 2.8616485 10 In 2.5398237 0.0000000 0.0000000 0.0000000 2.6151942 -0.0850608 0.0000000 0.1046190 2.8616485 11 Br -2.1590344 0.0000000 0.0000000 0.0000000 -2.1349617 -0.1146583 0.0000000 -0.2789114 -2.1064176 12 Br -2.1590344 0.0000000 0.0000000 0.0000000 -2.1349617 0.1146583 0.0000000 0.2789114 -2.1064176 13 Se -2.3020581 0.0000000 0.0000000 0.0000000 -2.9132042 -0.7773842 0.0000000 -0.7047685 -2.4745027 14 Se -2.3020581 0.0000000 0.0000000 0.0000000 -2.9132042 0.7773842 0.0000000 0.7047685 -2.4745027 15 Se -3.0305237 0.0000000 0.0000000 0.0000000 -2.6460995 -0.2945079 0.0000000 -0.0984823 -2.2200833 16 Se -3.0305237 0.0000000 0.0000000 0.0000000 -2.6460995 0.2945079 0.0000000 0.0984823 -2.2200833 17 Se -2.6318826 0.0000000 0.0000000 0.0000000 -2.3957801 0.3690641 0.0000000 0.4653269 -2.4299523 18 Se -2.6318826 0.0000000 0.0000000 0.0000000 -2.3957801 -0.3690641 0.0000000 -0.4653269 -2.4299523 19 Se -3.2135591 0.0000000 0.0000000 0.0000000 -2.2669773 0.1741231 0.0000000 0.0745779 -3.2448501 20 Se -3.2135591 0.0000000 0.0000000 0.0000000 -2.2669773 -0.1741231 0.0000000 -0.0745779 -3.2448501 21 Se -3.2253430 0.0000000 0.0000000 0.0000000 -2.6871113 0.1892658 0.0000000 -0.1140882 -2.2785906 22 Se -3.2253430 0.0000000 0.0000000 0.0000000 -2.6871113 -0.1892658 0.0000000 0.1140882 -2.2785906 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 5 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 287, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.489 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 -0.000) 0.000 0.821 ( 0.000 0.000 0.000) 0.000 0.864 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 -0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 -0.000) 0.000 1.305 ( 0.000 0.000 -0.000) 0.000 1.323 ( 0.000 0.000 0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 -0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 -0.000) 0.000 1.597 ( 0.000 0.000 -0.000) 0.000 1.771 ( 0.000 0.000 -0.000) 0.000 1.774 ( 0.000 0.000 -0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 -0.000) 0.000 1.939 ( 0.000 0.000 -0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 -0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 -0.000) 0.000 3.042 ( 0.000 0.000 -0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 4.305 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 -0.000) 0.000 4.425 ( 0.000 0.000 -0.000) 0.000 4.642 ( 0.000 0.000 -0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.736 ( 0.000 0.000 -0.000) 0.000 4.757 ( 0.000 0.000 -0.000) 0.000 4.773 ( 0.000 0.000 -0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 -0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 -0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 -0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 -0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 17.737 0.000 0.000) 17.737 0.376 ( 17.034 0.000 0.000) 17.034 0.529 ( 10.843 0.000 0.000) 10.843 0.679 ( 27.485 0.000 0.000) 27.485 0.754 ( -2.585 0.000 0.000) 2.585 0.855 ( 3.864 0.000 0.000) 3.864 0.955 ( 4.863 0.000 0.000) 4.863 1.058 ( -5.001 0.000 0.000) 5.001 1.206 ( -0.139 0.000 0.000) 0.139 1.261 ( 2.529 0.000 0.000) 2.529 1.320 ( 6.612 0.000 0.000) 6.612 1.340 ( 7.225 0.000 0.000) 7.225 1.407 ( 5.206 0.000 0.000) 5.206 1.416 ( -1.361 0.000 0.000) 1.361 1.466 ( -0.276 0.000 0.000) 0.276 1.598 ( 10.627 0.000 0.000) 10.627 1.613 ( 4.843 0.000 0.000) 4.843 1.713 ( 7.423 0.000 0.000) 7.423 1.801 ( 4.217 0.000 0.000) 4.217 1.809 ( 5.493 0.000 0.000) 5.493 1.964 ( 9.217 0.000 0.000) 9.217 1.969 ( 4.609 0.000 0.000) 4.609 2.012 ( 8.907 0.000 0.000) 8.907 2.101 ( 2.849 0.000 0.000) 2.849 2.227 ( -2.637 0.000 0.000) 2.637 2.329 ( -1.021 0.000 0.000) 1.021 2.365 ( -0.969 0.000 0.000) 0.969 2.457 ( -3.480 0.000 0.000) 3.480 2.473 ( -2.677 0.000 0.000) 2.677 2.598 ( 3.095 0.000 0.000) 3.095 2.957 ( -2.562 0.000 0.000) 2.562 2.992 ( -3.756 0.000 0.000) 3.756 3.338 ( -1.230 0.000 0.000) 1.230 3.345 ( -0.075 0.000 0.000) 0.075 3.595 ( 2.165 0.000 0.000) 2.165 3.622 ( 9.661 0.000 0.000) 9.661 3.673 ( 2.042 0.000 0.000) 2.042 3.709 ( -3.392 0.000 0.000) 3.392 3.802 ( -0.424 0.000 0.000) 0.424 3.842 ( -3.515 0.000 0.000) 3.515 4.295 ( -0.282 0.000 0.000) 0.282 4.398 ( -2.539 0.000 0.000) 2.539 4.471 ( 8.617 0.000 0.000) 8.617 4.571 ( -5.121 0.000 0.000) 5.121 4.660 ( -2.946 0.000 0.000) 2.946 4.669 ( -3.714 0.000 0.000) 3.714 4.693 ( -1.207 0.000 0.000) 1.207 4.792 ( 1.598 0.000 0.000) 1.598 4.799 ( 2.514 0.000 0.000) 2.514 4.820 ( 0.658 0.000 0.000) 0.658 4.831 ( 0.358 0.000 0.000) 0.358 4.931 ( 2.119 0.000 0.000) 2.119 4.945 ( 3.535 0.000 0.000) 3.535 4.997 ( 1.417 0.000 0.000) 1.417 5.109 ( 5.383 0.000 0.000) 5.383 5.243 ( -1.406 0.000 0.000) 1.406 5.293 ( -0.178 0.000 0.000) 0.178 5.325 ( -1.261 0.000 0.000) 1.261 5.561 ( 0.369 0.000 0.000) 0.369 5.705 ( -1.116 0.000 0.000) 1.116 5.802 ( -1.309 0.000 0.000) 1.309 5.833 ( -3.396 0.000 0.000) 3.396 5.850 ( -0.664 0.000 0.000) 0.664 6.254 ( -2.983 0.000 0.000) 2.983 6.610 ( -0.783 0.000 0.000) 0.783 6.713 ( -1.624 0.000 0.000) 1.624 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 10.284 0.000 0.000) 10.284 0.662 ( 8.731 0.000 0.000) 8.731 0.773 ( 13.771 0.000 0.000) 13.771 0.805 ( 10.181 0.000 0.000) 10.181 0.991 ( 9.224 0.000 0.000) 9.224 1.001 ( 0.848 0.000 0.000) 0.848 1.043 ( 4.049 0.000 0.000) 4.049 1.191 ( 9.655 0.000 0.000) 9.655 1.257 ( 11.532 0.000 0.000) 11.532 1.310 ( 2.086 0.000 0.000) 2.086 1.375 ( -2.287 0.000 0.000) 2.287 1.409 ( 5.545 0.000 0.000) 5.545 1.499 ( 5.560 0.000 0.000) 5.560 1.523 ( 3.772 0.000 0.000) 3.772 1.533 ( 9.095 0.000 0.000) 9.095 1.701 ( 3.341 0.000 0.000) 3.341 1.728 ( 1.712 0.000 0.000) 1.712 1.877 ( 9.381 0.000 0.000) 9.381 1.956 ( 8.635 0.000 0.000) 8.635 1.972 ( 8.254 0.000 0.000) 8.254 2.130 ( 3.681 0.000 0.000) 3.681 2.145 ( 11.160 0.000 0.000) 11.160 2.182 ( 1.900 0.000 0.000) 1.900 2.225 ( 2.492 0.000 0.000) 2.492 2.232 ( 9.323 0.000 0.000) 9.323 2.275 ( 6.634 0.000 0.000) 6.634 2.373 ( -0.235 0.000 0.000) 0.235 2.408 ( -0.016 0.000 0.000) 0.016 2.466 ( 3.772 0.000 0.000) 3.772 2.648 ( 1.766 0.000 0.000) 1.766 2.900 ( -2.787 0.000 0.000) 2.787 2.922 ( -2.829 0.000 0.000) 2.829 3.331 ( 0.396 0.000 0.000) 0.396 3.356 ( 1.302 0.000 0.000) 1.302 3.578 ( -2.224 0.000 0.000) 2.224 3.608 ( -5.404 0.000 0.000) 5.404 3.704 ( 0.728 0.000 0.000) 0.728 3.795 ( 1.629 0.000 0.000) 1.629 3.860 ( 9.777 0.000 0.000) 9.777 3.887 ( 6.494 0.000 0.000) 6.494 4.287 ( -1.162 0.000 0.000) 1.162 4.324 ( -4.450 0.000 0.000) 4.450 4.445 ( -5.383 0.000 0.000) 5.383 4.581 ( -0.224 0.000 0.000) 0.224 4.588 ( -2.999 0.000 0.000) 2.999 4.618 ( 0.293 0.000 0.000) 0.293 4.673 ( -1.112 0.000 0.000) 1.112 4.774 ( -2.815 0.000 0.000) 2.815 4.827 ( 2.178 0.000 0.000) 2.178 4.845 ( 0.224 0.000 0.000) 0.224 4.868 ( 0.956 0.000 0.000) 0.956 4.967 ( 1.591 0.000 0.000) 1.591 5.017 ( 3.247 0.000 0.000) 3.247 5.050 ( 3.261 0.000 0.000) 3.261 5.218 ( -0.616 0.000 0.000) 0.616 5.221 ( 5.032 0.000 0.000) 5.032 5.290 ( -1.896 0.000 0.000) 1.896 5.306 ( 1.628 0.000 0.000) 1.628 5.575 ( 0.951 0.000 0.000) 0.951 5.677 ( -1.548 0.000 0.000) 1.548 5.747 ( -4.687 0.000 0.000) 4.687 5.760 ( -2.868 0.000 0.000) 2.868 5.837 ( -0.408 0.000 0.000) 0.408 6.184 ( -3.528 0.000 0.000) 3.528 6.591 ( -0.875 0.000 0.000) 0.875 6.672 ( -2.169 0.000 0.000) 2.169 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 8.063 0.000 0.000) 8.063 0.835 ( 8.263 0.000 0.000) 8.263 0.992 ( 4.233 0.000 0.000) 4.233 1.041 ( 12.434 0.000 0.000) 12.434 1.100 ( 8.147 0.000 0.000) 8.147 1.155 ( 4.289 0.000 0.000) 4.289 1.178 ( 10.263 0.000 0.000) 10.263 1.299 ( 6.731 0.000 0.000) 6.731 1.320 ( -1.718 0.000 0.000) 1.718 1.349 ( 2.210 0.000 0.000) 2.210 1.369 ( 3.001 0.000 0.000) 3.001 1.511 ( 1.114 0.000 0.000) 1.114 1.562 ( 2.249 0.000 0.000) 2.249 1.647 ( 1.684 0.000 0.000) 1.684 1.712 ( 0.869 0.000 0.000) 0.869 1.741 ( 0.554 0.000 0.000) 0.554 1.846 ( 16.360 0.000 0.000) 16.360 2.002 ( 0.896 0.000 0.000) 0.896 2.041 ( -0.102 0.000 0.000) 0.102 2.109 ( 5.329 0.000 0.000) 5.329 2.112 ( -0.312 0.000 0.000) 0.312 2.177 ( -0.228 0.000 0.000) 0.228 2.332 ( 7.507 0.000 0.000) 7.507 2.334 ( 2.589 0.000 0.000) 2.589 2.378 ( 5.208 0.000 0.000) 5.208 2.380 ( 6.349 0.000 0.000) 6.349 2.529 ( 9.815 0.000 0.000) 9.815 2.531 ( 10.413 0.000 0.000) 10.413 2.625 ( 10.594 0.000 0.000) 10.594 2.677 ( 1.801 0.000 0.000) 1.801 2.847 ( -2.535 0.000 0.000) 2.535 2.884 ( -0.740 0.000 0.000) 0.740 3.340 ( 0.144 0.000 0.000) 0.144 3.392 ( 1.376 0.000 0.000) 1.376 3.488 ( -5.888 0.000 0.000) 5.888 3.527 ( -2.368 0.000 0.000) 2.368 3.772 ( 6.338 0.000 0.000) 6.338 3.834 ( 1.941 0.000 0.000) 1.941 3.997 ( 2.978 0.000 0.000) 2.978 4.006 ( 4.390 0.000 0.000) 4.390 4.202 ( -6.170 0.000 0.000) 6.170 4.280 ( 1.812 0.000 0.000) 1.812 4.408 ( 1.460 0.000 0.000) 1.460 4.555 ( -0.701 0.000 0.000) 0.701 4.581 ( 1.456 0.000 0.000) 1.456 4.636 ( 1.482 0.000 0.000) 1.482 4.643 ( -1.468 0.000 0.000) 1.468 4.722 ( -1.545 0.000 0.000) 1.545 4.801 ( -2.261 0.000 0.000) 2.261 4.856 ( -0.961 0.000 0.000) 0.961 4.887 ( 1.473 0.000 0.000) 1.473 4.994 ( 0.454 0.000 0.000) 0.454 5.062 ( 0.924 0.000 0.000) 0.924 5.101 ( 1.585 0.000 0.000) 1.585 5.216 ( 0.163 0.000 0.000) 0.163 5.234 ( -2.216 0.000 0.000) 2.216 5.322 ( 3.442 0.000 0.000) 3.442 5.352 ( 2.481 0.000 0.000) 2.481 5.596 ( 0.827 0.000 0.000) 0.827 5.637 ( -3.057 0.000 0.000) 3.057 5.656 ( -4.025 0.000 0.000) 4.025 5.694 ( -3.017 0.000 0.000) 3.017 5.840 ( 0.849 0.000 0.000) 0.849 6.120 ( -2.650 0.000 0.000) 2.650 6.578 ( -0.402 0.000 0.000) 0.402 6.631 ( -1.780 0.000 0.000) 1.780 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 3.894 0.000 0.000) 3.894 0.965 ( 3.976 0.000 0.000) 3.976 1.043 ( 4.048 0.000 0.000) 4.048 1.178 ( -0.367 0.000 0.000) 0.367 1.252 ( 2.369 0.000 0.000) 2.369 1.258 ( 7.350 0.000 0.000) 7.350 1.303 ( 4.565 0.000 0.000) 4.565 1.378 ( 4.687 0.000 0.000) 4.687 1.390 ( 8.190 0.000 0.000) 8.190 1.465 ( 6.126 0.000 0.000) 6.126 1.474 ( 5.007 0.000 0.000) 5.007 1.522 ( 0.704 0.000 0.000) 0.704 1.626 ( 4.846 0.000 0.000) 4.846 1.644 ( -0.665 0.000 0.000) 0.665 1.676 ( -3.097 0.000 0.000) 3.097 1.734 ( -1.501 0.000 0.000) 1.501 1.938 ( -2.995 0.000 0.000) 2.995 1.969 ( -2.169 0.000 0.000) 2.169 2.062 ( 0.136 0.000 0.000) 0.136 2.136 ( -3.388 0.000 0.000) 3.388 2.189 ( 4.469 0.000 0.000) 4.469 2.215 ( 4.647 0.000 0.000) 4.647 2.367 ( 1.052 0.000 0.000) 1.052 2.448 ( 3.064 0.000 0.000) 3.064 2.501 ( 8.674 0.000 0.000) 8.674 2.541 ( 7.364 0.000 0.000) 7.364 2.641 ( 1.246 0.000 0.000) 1.246 2.649 ( 2.214 0.000 0.000) 2.214 2.748 ( 3.020 0.000 0.000) 3.020 2.785 ( -1.378 0.000 0.000) 1.378 2.836 ( 6.524 0.000 0.000) 6.524 2.902 ( 2.694 0.000 0.000) 2.694 3.305 ( -7.621 0.000 0.000) 7.621 3.321 ( -2.247 0.000 0.000) 2.247 3.460 ( 1.214 0.000 0.000) 1.214 3.499 ( -0.319 0.000 0.000) 0.319 3.842 ( -0.278 0.000 0.000) 0.278 3.926 ( 6.125 0.000 0.000) 6.125 4.066 ( 2.924 0.000 0.000) 2.924 4.091 ( 7.578 0.000 0.000) 7.578 4.141 ( 2.179 0.000 0.000) 2.179 4.348 ( 2.930 0.000 0.000) 2.930 4.454 ( 2.474 0.000 0.000) 2.474 4.522 ( -2.026 0.000 0.000) 2.026 4.631 ( 2.947 0.000 0.000) 2.947 4.656 ( 2.405 0.000 0.000) 2.405 4.691 ( 3.382 0.000 0.000) 3.382 4.727 ( 1.683 0.000 0.000) 1.683 4.776 ( 0.286 0.000 0.000) 0.286 4.843 ( -0.363 0.000 0.000) 0.363 4.891 ( -0.536 0.000 0.000) 0.536 4.981 ( -1.272 0.000 0.000) 1.272 5.057 ( -0.787 0.000 0.000) 0.787 5.123 ( 0.992 0.000 0.000) 0.992 5.195 ( -1.662 0.000 0.000) 1.662 5.210 ( -1.158 0.000 0.000) 1.158 5.366 ( 0.698 0.000 0.000) 0.698 5.391 ( 1.185 0.000 0.000) 1.185 5.533 ( -6.649 0.000 0.000) 6.649 5.568 ( -3.422 0.000 0.000) 3.422 5.617 ( 0.049 0.000 0.000) 0.049 5.658 ( -0.947 0.000 0.000) 0.947 5.871 ( 2.128 0.000 0.000) 2.128 6.073 ( -2.151 0.000 0.000) 2.151 6.575 ( 0.022 0.000 0.000) 0.022 6.602 ( -1.078 0.000 0.000) 1.078 ======================= Grid point 5 (6/42) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -1.255 0.000 0.000) 1.255 0.987 ( -1.265 0.000 0.000) 1.265 1.169 ( -0.173 0.000 0.000) 0.173 1.176 ( 6.164 0.000 0.000) 6.164 1.221 ( -1.910 0.000 0.000) 1.910 1.329 ( 0.288 0.000 0.000) 0.288 1.456 ( 6.329 0.000 0.000) 6.329 1.471 ( 3.126 0.000 0.000) 3.126 1.483 ( 2.265 0.000 0.000) 2.265 1.517 ( 0.077 0.000 0.000) 0.077 1.584 ( 4.376 0.000 0.000) 4.376 1.590 ( 5.042 0.000 0.000) 5.042 1.613 ( -0.842 0.000 0.000) 0.842 1.629 ( -1.668 0.000 0.000) 1.668 1.715 ( 0.738 0.000 0.000) 0.738 1.733 ( 3.140 0.000 0.000) 3.140 1.881 ( -1.628 0.000 0.000) 1.628 1.935 ( -1.395 0.000 0.000) 1.395 2.064 ( -2.656 0.000 0.000) 2.656 2.081 ( 2.109 0.000 0.000) 2.109 2.186 ( -2.820 0.000 0.000) 2.820 2.315 ( 3.923 0.000 0.000) 3.923 2.338 ( -2.908 0.000 0.000) 2.908 2.471 ( -0.439 0.000 0.000) 0.439 2.610 ( -0.936 0.000 0.000) 0.936 2.649 ( 0.753 0.000 0.000) 0.753 2.678 ( 3.270 0.000 0.000) 3.270 2.681 ( 4.499 0.000 0.000) 4.499 2.751 ( -1.227 0.000 0.000) 1.227 2.767 ( 0.351 0.000 0.000) 0.351 2.931 ( 2.530 0.000 0.000) 2.530 2.943 ( 0.525 0.000 0.000) 0.525 3.195 ( -2.230 0.000 0.000) 2.230 3.259 ( -3.405 0.000 0.000) 3.405 3.478 ( 0.626 0.000 0.000) 0.626 3.498 ( -0.153 0.000 0.000) 0.153 3.863 ( 2.309 0.000 0.000) 2.309 3.955 ( -1.041 0.000 0.000) 1.041 4.176 ( 5.719 0.000 0.000) 5.719 4.267 ( 8.049 0.000 0.000) 8.049 4.286 ( 10.529 0.000 0.000) 10.529 4.365 ( -0.667 0.000 0.000) 0.667 4.487 ( 0.262 0.000 0.000) 0.262 4.512 ( 0.957 0.000 0.000) 0.957 4.673 ( -2.673 0.000 0.000) 2.673 4.681 ( -0.218 0.000 0.000) 0.218 4.714 ( -0.201 0.000 0.000) 0.201 4.748 ( 0.221 0.000 0.000) 0.221 4.810 ( 2.673 0.000 0.000) 2.673 4.864 ( 2.420 0.000 0.000) 2.420 4.928 ( 5.287 0.000 0.000) 5.287 4.970 ( 0.940 0.000 0.000) 0.940 5.064 ( 1.725 0.000 0.000) 1.725 5.145 ( 0.028 0.000 0.000) 0.028 5.149 ( -3.048 0.000 0.000) 3.048 5.168 ( -2.077 0.000 0.000) 2.077 5.350 ( -1.980 0.000 0.000) 1.980 5.383 ( -5.864 0.000 0.000) 5.864 5.412 ( -0.281 0.000 0.000) 0.281 5.499 ( -3.345 0.000 0.000) 3.345 5.618 ( 0.115 0.000 0.000) 0.115 5.642 ( -0.777 0.000 0.000) 0.777 5.922 ( 2.717 0.000 0.000) 2.717 6.028 ( -2.324 0.000 0.000) 2.324 6.577 ( 0.141 0.000 0.000) 0.141 6.587 ( -0.498 0.000 0.000) 0.498 ======================= Grid point 6 (7/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.947 0.000 0.000) 0.947 0.955 ( 0.947 0.000 0.000) 0.947 1.177 ( -1.164 0.000 0.000) 1.164 1.177 ( 1.164 0.000 0.000) 1.164 1.288 ( -3.841 0.000 0.000) 3.841 1.288 ( 3.841 0.000 0.000) 3.841 1.488 ( -0.681 0.000 0.000) 0.681 1.488 ( 0.681 0.000 0.000) 0.681 1.557 ( -3.520 0.000 0.000) 3.520 1.557 ( 3.520 0.000 0.000) 3.520 1.568 ( -2.470 0.000 0.000) 2.470 1.568 ( 2.470 0.000 0.000) 2.470 1.668 ( -0.421 0.000 0.000) 0.421 1.668 ( 0.421 0.000 0.000) 0.421 1.732 ( -0.907 0.000 0.000) 0.907 1.732 ( 0.907 0.000 0.000) 0.907 1.897 ( -2.239 0.000 0.000) 2.239 1.897 ( 2.239 0.000 0.000) 2.239 2.069 ( -2.895 0.000 0.000) 2.895 2.069 ( 2.895 0.000 0.000) 2.895 2.214 ( -5.906 0.000 0.000) 5.906 2.214 ( 5.906 0.000 0.000) 5.906 2.426 ( -4.242 0.000 0.000) 4.242 2.426 ( 4.242 0.000 0.000) 4.242 2.612 ( -1.645 0.000 0.000) 1.645 2.612 ( 1.645 0.000 0.000) 1.645 2.720 ( -0.982 0.000 0.000) 0.982 2.720 ( 0.982 0.000 0.000) 0.982 2.761 ( -1.879 0.000 0.000) 1.879 2.761 ( 1.879 0.000 0.000) 1.879 2.951 ( -0.236 0.000 0.000) 0.236 2.951 ( 0.236 0.000 0.000) 0.236 3.200 ( -2.025 0.000 0.000) 2.025 3.200 ( 2.025 0.000 0.000) 2.025 3.490 ( -0.553 0.000 0.000) 0.553 3.490 ( 0.553 0.000 0.000) 0.553 3.917 ( -2.563 0.000 0.000) 2.563 3.917 ( 2.564 0.000 0.000) 2.564 4.279 ( -4.117 0.000 0.000) 4.117 4.279 ( 4.117 0.000 0.000) 4.117 4.437 ( -3.334 0.000 0.000) 3.334 4.437 ( 3.335 0.000 0.000) 3.335 4.494 ( -5.438 0.000 0.000) 5.438 4.494 ( 5.438 0.000 0.000) 5.438 4.612 ( -1.706 0.000 0.000) 1.706 4.612 ( 1.706 0.000 0.000) 1.706 4.743 ( -1.094 0.000 0.000) 1.094 4.743 ( 1.094 0.000 0.000) 1.094 4.867 ( -2.169 0.000 0.000) 2.169 4.867 ( 2.169 0.000 0.000) 2.169 5.034 ( -1.999 0.000 0.000) 1.999 5.034 ( 2.000 0.000 0.000) 2.000 5.070 ( -3.421 0.000 0.000) 3.421 5.070 ( 3.421 0.000 0.000) 3.421 5.141 ( -2.914 0.000 0.000) 2.914 5.141 ( 2.914 0.000 0.000) 2.914 5.311 ( -0.524 0.000 0.000) 0.524 5.311 ( 0.524 0.000 0.000) 0.524 5.438 ( -2.345 0.000 0.000) 2.345 5.438 ( 2.345 0.000 0.000) 2.345 5.626 ( -0.659 0.000 0.000) 0.659 5.626 ( 0.659 0.000 0.000) 0.659 5.977 ( -2.681 0.000 0.000) 2.681 5.977 ( 2.681 0.000 0.000) 2.681 6.580 ( -0.204 0.000 0.000) 0.204 6.580 ( 0.204 0.000 0.000) 0.204 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 0.000 10.522 0.000) 10.522 0.388 ( 0.000 17.048 0.000) 17.048 0.448 ( 0.000 8.599 0.000) 8.599 0.704 ( 0.000 21.368 0.000) 21.368 0.887 ( 0.000 4.948 0.000) 4.948 0.891 ( 0.000 2.126 0.000) 2.126 0.930 ( 0.000 -2.520 0.000) 2.520 1.032 ( 0.000 -3.639 0.000) 3.639 1.104 ( 0.000 -2.017 0.000) 2.017 1.172 ( 0.000 0.061 0.000) 0.061 1.248 ( 0.000 -2.645 0.000) 2.645 1.342 ( 0.000 1.099 0.000) 1.099 1.361 ( 0.000 1.379 0.000) 1.379 1.419 ( 0.000 -6.669 0.000) 6.669 1.450 ( 0.000 0.405 0.000) 0.405 1.472 ( 0.000 0.665 0.000) 0.665 1.493 ( 0.000 -1.895 0.000) 1.895 1.669 ( 0.000 6.220 0.000) 6.220 1.711 ( 0.000 0.171 0.000) 0.171 1.816 ( 0.000 0.239 0.000) 0.239 1.892 ( 0.000 3.583 0.000) 3.583 1.907 ( 0.000 -0.093 0.000) 0.093 1.992 ( 0.000 4.805 0.000) 4.805 2.089 ( 0.000 -0.107 0.000) 0.107 2.242 ( 0.000 -2.277 0.000) 2.277 2.295 ( 0.000 -2.585 0.000) 2.585 2.312 ( 0.000 -1.939 0.000) 1.939 2.449 ( 0.000 -1.484 0.000) 1.484 2.521 ( 0.000 -3.853 0.000) 3.853 2.591 ( 0.000 0.980 0.000) 0.980 2.991 ( 0.000 -4.956 0.000) 4.956 3.017 ( 0.000 -3.462 0.000) 3.462 3.227 ( 0.000 -9.695 0.000) 9.695 3.260 ( 0.000 -8.097 0.000) 8.097 3.466 ( 0.000 1.569 0.000) 1.569 3.549 ( 0.000 1.207 0.000) 1.207 3.643 ( 0.000 2.660 0.000) 2.660 3.756 ( 0.000 -0.066 0.000) 0.066 3.945 ( 0.000 9.254 0.000) 9.254 4.027 ( 0.000 5.966 0.000) 5.966 4.311 ( 0.000 0.064 0.000) 0.064 4.343 ( 0.000 0.805 0.000) 0.805 4.376 ( 0.000 0.292 0.000) 0.292 4.446 ( 0.000 1.036 0.000) 1.036 4.647 ( 0.000 -2.244 0.000) 2.244 4.717 ( 0.000 0.028 0.000) 0.028 4.730 ( 0.000 -0.470 0.000) 0.470 4.744 ( 0.000 -1.072 0.000) 1.072 4.771 ( 0.000 -0.580 0.000) 0.580 4.844 ( 0.000 -0.539 0.000) 0.539 4.863 ( 0.000 0.097 0.000) 0.097 4.882 ( 0.000 -0.798 0.000) 0.798 4.957 ( 0.000 -2.166 0.000) 2.166 5.019 ( 0.000 1.522 0.000) 1.522 5.049 ( 0.000 0.530 0.000) 0.530 5.147 ( 0.000 -4.722 0.000) 4.722 5.244 ( 0.000 -0.647 0.000) 0.647 5.312 ( 0.000 1.820 0.000) 1.820 5.403 ( 0.000 2.625 0.000) 2.625 5.691 ( 0.000 -2.616 0.000) 2.616 5.780 ( 0.000 2.986 0.000) 2.986 5.874 ( 0.000 0.724 0.000) 0.724 5.940 ( 0.000 -0.271 0.000) 0.271 6.286 ( 0.000 -0.429 0.000) 0.429 6.618 ( 0.000 -0.035 0.000) 0.035 6.729 ( 0.000 -1.538 0.000) 1.538 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.08 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 10.095 6.200 0.000) 11.847 0.450 ( 11.031 8.766 0.000) 14.090 0.560 ( 6.640 2.122 0.000) 6.971 0.812 ( -2.898 2.040 0.000) 3.544 0.910 ( 3.142 4.475 0.000) 5.468 0.937 ( 13.808 9.207 0.000) 16.597 1.005 ( 5.960 4.654 0.000) 7.562 1.052 ( 4.415 2.656 0.000) 5.152 1.144 ( -1.189 2.242 0.000) 2.538 1.233 ( 4.011 -6.329 0.000) 7.493 1.260 ( 5.351 -2.729 0.000) 6.007 1.309 ( 3.818 1.786 0.000) 4.216 1.394 ( -0.139 -2.630 0.000) 2.634 1.443 ( 7.051 -0.708 0.000) 7.086 1.527 ( 2.113 -0.635 0.000) 2.207 1.566 ( 3.082 2.142 0.000) 3.753 1.632 ( 8.195 0.864 0.000) 8.241 1.711 ( 2.807 -1.267 0.000) 3.080 1.720 ( 10.366 -0.729 0.000) 10.391 1.929 ( 5.394 4.899 0.000) 7.287 1.954 ( 4.997 -0.394 0.000) 5.013 1.977 ( 6.119 1.208 0.000) 6.237 2.034 ( 8.239 2.217 0.000) 8.532 2.114 ( 3.272 0.818 0.000) 3.373 2.192 ( -3.112 -2.840 0.000) 4.213 2.304 ( -0.091 -1.146 0.000) 1.149 2.333 ( 0.075 -3.893 0.000) 3.893 2.453 ( -0.961 4.467 0.000) 4.570 2.512 ( -0.890 -1.677 0.000) 1.898 2.587 ( 2.168 -0.786 0.000) 2.306 2.946 ( -3.036 -1.574 0.000) 3.420 2.984 ( -1.689 -2.194 0.000) 2.769 3.203 ( -1.098 -9.627 0.000) 9.689 3.241 ( -0.864 -8.293 0.000) 8.338 3.593 ( -2.172 -0.142 0.000) 2.177 3.612 ( 9.622 -0.709 0.000) 9.648 3.637 ( 5.523 1.805 0.000) 5.810 3.699 ( -3.974 -0.257 0.000) 3.982 3.916 ( -1.846 7.872 0.000) 8.085 3.992 ( -2.151 7.329 0.000) 7.639 4.304 ( -0.897 0.949 0.000) 1.306 4.396 ( -2.143 -0.186 0.000) 2.151 4.473 ( 8.566 0.201 0.000) 8.568 4.530 ( 3.460 -2.007 0.000) 4.000 4.605 ( -1.826 -1.827 0.000) 2.583 4.664 ( -3.687 -0.430 0.000) 3.712 4.708 ( -1.773 -0.234 0.000) 1.788 4.763 ( 1.180 -1.351 0.000) 1.794 4.795 ( -0.174 -0.589 0.000) 0.614 4.815 ( -0.060 -0.654 0.000) 0.657 4.856 ( 1.550 0.938 0.000) 1.812 4.903 ( 1.363 -0.716 0.000) 1.539 4.985 ( 2.237 -0.692 0.000) 2.342 5.008 ( 1.940 2.194 0.000) 2.928 5.111 ( 5.287 0.119 0.000) 5.288 5.197 ( 0.189 -3.024 0.000) 3.029 5.297 ( 0.336 0.291 0.000) 0.444 5.347 ( 2.311 -3.102 0.000) 3.868 5.384 ( 1.286 -2.312 0.000) 2.645 5.685 ( -0.734 -2.348 0.000) 2.460 5.771 ( -0.841 0.940 0.000) 1.261 5.862 ( -1.307 0.405 0.000) 1.368 5.872 ( -5.415 0.666 0.000) 5.455 6.255 ( -2.743 -0.070 0.000) 2.744 6.609 ( -0.796 -0.046 0.000) 0.797 6.704 ( -1.944 -1.055 0.000) 2.211 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 9.335 0.080 0.000) 9.336 0.683 ( 8.551 1.729 0.000) 8.724 0.751 ( 13.623 -1.077 0.000) 13.666 0.840 ( 6.502 2.599 0.000) 7.003 1.006 ( 4.368 0.823 0.000) 4.445 1.036 ( 4.417 0.852 0.000) 4.498 1.078 ( 3.460 5.159 0.000) 6.212 1.160 ( 4.776 -2.968 0.000) 5.623 1.265 ( 2.458 -3.037 0.000) 3.907 1.323 ( 4.320 2.230 0.000) 4.862 1.403 ( 6.938 -2.783 0.000) 7.475 1.427 ( -0.028 1.959 0.000) 1.959 1.458 ( 7.574 3.798 0.000) 8.473 1.525 ( 8.481 3.375 0.000) 9.128 1.586 ( 5.786 -2.703 0.000) 6.386 1.656 ( 4.710 2.419 0.000) 5.294 1.760 ( 3.549 -1.150 0.000) 3.731 1.863 ( 8.983 -1.538 0.000) 9.113 1.923 ( 8.239 0.039 0.000) 8.239 2.038 ( 7.112 2.727 0.000) 7.617 2.076 ( 5.849 -2.746 0.000) 6.461 2.115 ( 2.549 -3.505 0.000) 4.334 2.178 ( 5.023 0.512 0.000) 5.049 2.213 ( 1.909 -0.021 0.000) 1.910 2.260 ( 10.092 1.253 0.000) 10.169 2.288 ( 4.197 0.277 0.000) 4.206 2.357 ( 4.328 -0.190 0.000) 4.332 2.449 ( 0.855 5.257 0.000) 5.326 2.531 ( 4.532 3.097 0.000) 5.489 2.643 ( 2.290 -0.771 0.000) 2.416 2.897 ( -1.847 0.567 0.000) 1.932 2.956 ( -1.364 1.286 0.000) 1.875 3.205 ( 1.876 -9.348 0.000) 9.534 3.249 ( 2.181 -8.355 0.000) 8.635 3.531 ( -2.551 -0.791 0.000) 2.671 3.597 ( -4.587 -0.760 0.000) 4.650 3.761 ( 4.867 3.001 0.000) 5.718 3.838 ( 10.047 -1.140 0.000) 10.111 3.902 ( 0.490 5.578 0.000) 5.599 3.957 ( -0.646 4.901 0.000) 4.943 4.279 ( -1.903 -0.408 0.000) 1.946 4.333 ( -3.234 1.174 0.000) 3.441 4.455 ( -5.265 0.561 0.000) 5.295 4.571 ( -0.392 -0.242 0.000) 0.461 4.589 ( -2.657 -0.218 0.000) 2.665 4.617 ( 0.990 0.506 0.000) 1.112 4.674 ( -1.792 -0.418 0.000) 1.841 4.766 ( -1.370 -1.126 0.000) 1.773 4.816 ( 1.480 -0.925 0.000) 1.745 4.837 ( 2.529 0.413 0.000) 2.562 4.906 ( 0.615 1.384 0.000) 1.514 4.932 ( 1.900 -1.516 0.000) 2.431 5.036 ( 2.660 1.065 0.000) 2.866 5.063 ( 2.760 0.851 0.000) 2.888 5.196 ( 0.959 -1.332 0.000) 1.641 5.225 ( 4.475 -0.659 0.000) 4.523 5.295 ( -3.143 0.828 0.000) 3.251 5.308 ( 1.366 0.200 0.000) 1.381 5.458 ( 2.564 -7.574 0.000) 7.996 5.659 ( -1.717 -1.897 0.000) 2.558 5.740 ( -3.568 -0.478 0.000) 3.600 5.755 ( -3.712 -0.637 0.000) 3.767 5.842 ( -0.773 0.402 0.000) 0.872 6.189 ( -3.506 0.294 0.000) 3.518 6.592 ( -0.718 0.068 0.000) 0.721 6.663 ( -1.926 -0.751 0.000) 2.068 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 7.600 -0.664 0.000) 7.629 0.844 ( 7.235 -0.030 0.000) 7.235 0.960 ( 4.743 -2.453 0.000) 5.339 1.047 ( 11.943 0.243 0.000) 11.946 1.117 ( 6.245 -1.131 0.000) 6.346 1.144 ( 7.167 3.309 0.000) 7.894 1.186 ( 7.477 -0.673 0.000) 7.508 1.294 ( 1.902 -0.728 0.000) 2.036 1.318 ( 5.212 0.015 0.000) 5.212 1.375 ( 2.005 1.548 0.000) 2.533 1.389 ( 2.532 2.793 0.000) 3.770 1.494 ( 2.086 -4.527 0.000) 4.984 1.525 ( 1.984 -0.159 0.000) 1.991 1.643 ( 1.788 -1.983 0.000) 2.670 1.670 ( -0.478 -0.655 0.000) 0.811 1.753 ( 1.127 0.738 0.000) 1.347 1.886 ( 6.087 -0.133 0.000) 6.089 2.012 ( 6.345 3.552 0.000) 7.272 2.034 ( 2.809 -0.819 0.000) 2.926 2.083 ( 0.957 -1.822 0.000) 2.058 2.175 ( 2.826 0.966 0.000) 2.987 2.179 ( 1.972 1.471 0.000) 2.460 2.215 ( 2.544 -4.168 0.000) 4.883 2.319 ( 7.826 -2.725 0.000) 8.287 2.358 ( 4.440 0.104 0.000) 4.441 2.421 ( 3.002 1.349 0.000) 3.292 2.534 ( 8.192 0.640 0.000) 8.217 2.548 ( 8.011 0.771 0.000) 8.048 2.683 ( 8.181 3.341 0.000) 8.837 2.695 ( 4.743 1.833 0.000) 5.085 2.867 ( -1.297 1.923 0.000) 2.320 2.922 ( -1.546 2.860 0.000) 3.252 3.279 ( 4.496 -4.527 0.000) 6.380 3.334 ( 5.453 -4.575 0.000) 7.118 3.483 ( -3.375 -0.155 0.000) 3.378 3.517 ( -2.234 -0.837 0.000) 2.386 3.834 ( 3.331 3.118 0.000) 4.562 3.861 ( -3.345 2.342 0.000) 4.084 3.995 ( 5.249 0.276 0.000) 5.256 4.020 ( 5.320 1.277 0.000) 5.471 4.204 ( -4.972 0.019 0.000) 4.972 4.312 ( 1.631 2.837 0.000) 3.272 4.396 ( 0.012 -0.870 0.000) 0.870 4.554 ( -0.900 -0.371 0.000) 0.973 4.577 ( 1.412 -0.350 0.000) 1.455 4.623 ( 0.055 -0.829 0.000) 0.831 4.640 ( -0.518 -0.380 0.000) 0.642 4.727 ( -1.660 0.376 0.000) 1.702 4.811 ( -1.920 0.744 0.000) 2.059 4.860 ( -0.548 1.179 0.000) 1.300 4.904 ( 0.647 0.322 0.000) 0.723 4.968 ( 0.726 -1.838 0.000) 1.976 5.074 ( 0.614 1.076 0.000) 1.239 5.108 ( 1.661 0.878 0.000) 1.879 5.200 ( -0.647 -1.511 0.000) 1.644 5.248 ( -0.986 0.701 0.000) 1.210 5.309 ( 3.260 -0.822 0.000) 3.362 5.359 ( 2.920 0.427 0.000) 2.951 5.484 ( -0.095 -6.773 0.000) 6.773 5.615 ( -2.515 -2.124 0.000) 3.292 5.664 ( -2.599 0.266 0.000) 2.613 5.700 ( -2.899 -0.668 0.000) 2.975 5.840 ( 0.654 -0.025 0.000) 0.654 6.122 ( -2.966 0.086 0.000) 2.967 6.583 ( -0.168 0.388 0.000) 0.423 6.630 ( -1.350 -0.144 0.000) 1.358 ======================= Grid point 17 (12/42) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 5.235 -1.347 0.000) 5.406 0.951 ( 2.481 -1.392 0.000) 2.845 1.012 ( 2.819 -2.630 0.000) 3.856 1.201 ( 2.826 1.874 0.000) 3.391 1.251 ( -1.895 -0.676 0.000) 2.012 1.261 ( 6.495 0.004 0.000) 6.495 1.304 ( 7.462 1.023 0.000) 7.532 1.377 ( 7.333 -0.577 0.000) 7.356 1.394 ( 6.136 -0.327 0.000) 6.145 1.440 ( 3.994 0.450 0.000) 4.019 1.494 ( 2.504 -1.083 0.000) 2.728 1.548 ( 2.141 1.902 0.000) 2.864 1.592 ( 6.025 -2.297 0.000) 6.448 1.627 ( -0.965 -1.106 0.000) 1.468 1.663 ( 0.375 -0.002 0.000) 0.375 1.738 ( -2.261 0.805 0.000) 2.400 1.871 ( -3.310 -3.809 0.000) 5.046 2.010 ( -3.215 0.744 0.000) 3.300 2.065 ( 0.960 -1.006 0.000) 1.391 2.141 ( -1.302 0.244 0.000) 1.325 2.190 ( -0.520 -2.154 0.000) 2.216 2.212 ( 1.438 1.107 0.000) 1.815 2.329 ( 5.975 -0.209 0.000) 5.979 2.430 ( 2.943 -3.061 0.000) 4.246 2.438 ( 3.609 -1.623 0.000) 3.957 2.510 ( 4.619 -3.590 0.000) 5.850 2.609 ( 1.158 -2.354 0.000) 2.624 2.662 ( 3.879 0.769 0.000) 3.954 2.753 ( -0.453 1.357 0.000) 1.430 2.812 ( -0.937 -0.516 0.000) 1.070 2.878 ( 5.307 3.837 0.000) 6.548 2.937 ( 3.267 2.940 0.000) 4.395 3.329 ( -1.729 1.885 0.000) 2.558 3.361 ( -1.880 2.894 0.000) 3.451 3.470 ( 2.148 0.678 0.000) 2.252 3.502 ( 0.719 0.514 0.000) 0.884 3.826 ( 1.330 -1.327 0.000) 1.879 3.923 ( 4.654 -0.354 0.000) 4.667 4.100 ( 4.921 2.884 0.000) 5.703 4.131 ( 1.873 2.305 0.000) 2.970 4.153 ( 6.150 1.831 0.000) 6.417 4.354 ( 1.422 -0.043 0.000) 1.423 4.434 ( 3.018 -1.159 0.000) 3.233 4.524 ( -1.490 -0.197 0.000) 1.503 4.623 ( 2.812 -0.785 0.000) 2.919 4.645 ( 2.226 -0.767 0.000) 2.355 4.678 ( 3.008 -0.752 0.000) 3.101 4.723 ( 1.240 -0.182 0.000) 1.254 4.787 ( 0.032 0.612 0.000) 0.613 4.846 ( -0.398 0.605 0.000) 0.724 4.903 ( -0.901 0.142 0.000) 0.912 4.959 ( -0.921 -1.433 0.000) 1.704 5.068 ( -0.580 1.251 0.000) 1.378 5.132 ( 0.769 0.790 0.000) 1.102 5.179 ( -1.315 -0.628 0.000) 1.457 5.231 ( -1.313 0.711 0.000) 1.493 5.349 ( 0.580 -1.275 0.000) 1.401 5.406 ( 1.498 0.849 0.000) 1.722 5.447 ( -3.452 -5.036 0.000) 6.106 5.566 ( -2.555 -1.270 0.000) 2.853 5.615 ( -2.231 -0.624 0.000) 2.316 5.653 ( -1.566 -0.530 0.000) 1.653 5.867 ( 1.926 -0.312 0.000) 1.951 6.068 ( -2.452 -0.398 0.000) 2.484 6.584 ( 0.218 0.725 0.000) 0.757 6.609 ( -0.722 0.508 0.000) 0.883 ======================= Grid point 18 (13/42) ======================= q-point: ( 0.42 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -0.597 -0.652 0.000) 0.884 0.977 ( -0.565 -0.724 0.000) 0.918 1.095 ( 3.373 -3.341 0.000) 4.748 1.184 ( -3.207 -2.609 0.000) 4.134 1.246 ( 2.185 2.793 0.000) 3.546 1.328 ( 0.662 -0.017 0.000) 0.663 1.456 ( 6.417 0.260 0.000) 6.422 1.467 ( 1.506 -0.956 0.000) 1.784 1.501 ( 2.034 1.040 0.000) 2.285 1.519 ( 2.563 0.383 0.000) 2.591 1.541 ( 2.939 -3.726 0.000) 4.745 1.588 ( 3.528 -1.311 0.000) 3.763 1.606 ( 0.326 1.529 0.000) 1.563 1.653 ( -2.237 1.984 0.000) 2.990 1.709 ( 1.269 -0.224 0.000) 1.289 1.735 ( 3.398 0.317 0.000) 3.412 1.829 ( 0.555 -3.238 0.000) 3.285 1.943 ( -2.959 0.148 0.000) 2.963 2.073 ( -0.685 -1.189 0.000) 1.372 2.105 ( -0.052 1.741 0.000) 1.742 2.140 ( -3.461 -4.183 0.000) 5.429 2.254 ( 1.718 -3.599 0.000) 3.988 2.336 ( -2.540 -0.313 0.000) 2.559 2.443 ( -1.256 -2.668 0.000) 2.948 2.532 ( 3.458 -4.867 0.000) 5.970 2.573 ( 1.817 -2.185 0.000) 2.842 2.627 ( 1.368 -3.754 0.000) 3.996 2.707 ( 0.143 -0.713 0.000) 0.727 2.719 ( -2.012 -1.312 0.000) 2.402 2.757 ( -3.119 -1.986 0.000) 3.697 2.951 ( 2.607 2.061 0.000) 3.324 3.006 ( 2.025 3.440 0.000) 3.992 3.280 ( -0.996 5.146 0.000) 5.242 3.324 ( -2.101 5.830 0.000) 6.197 3.498 ( 1.055 2.248 0.000) 2.483 3.520 ( 0.278 1.610 0.000) 1.633 3.893 ( 4.168 2.133 0.000) 4.682 3.985 ( 0.820 1.706 0.000) 1.893 4.155 ( 4.166 -1.204 0.000) 4.336 4.261 ( 5.124 -0.512 0.000) 5.150 4.323 ( 8.976 3.191 0.000) 9.526 4.374 ( 2.671 0.537 0.000) 2.725 4.483 ( 1.251 -0.083 0.000) 1.253 4.524 ( 1.187 0.941 0.000) 1.515 4.660 ( -1.946 -0.513 0.000) 2.012 4.681 ( 1.841 -0.663 0.000) 1.957 4.698 ( -1.518 -0.905 0.000) 1.768 4.741 ( -0.487 -0.698 0.000) 0.851 4.805 ( 1.953 -0.407 0.000) 1.995 4.860 ( 1.799 -0.501 0.000) 1.867 4.930 ( 4.790 -0.078 0.000) 4.791 4.956 ( 1.040 -0.860 0.000) 1.350 5.071 ( 0.776 0.664 0.000) 1.021 5.135 ( -1.734 -0.537 0.000) 1.815 5.149 ( -0.474 0.283 0.000) 0.552 5.184 ( -3.326 0.499 0.000) 3.363 5.333 ( -2.011 -1.450 0.000) 2.479 5.361 ( -3.960 -1.312 0.000) 4.172 5.425 ( 0.698 1.001 0.000) 1.220 5.506 ( -3.091 0.263 0.000) 3.102 5.589 ( -0.350 -2.168 0.000) 2.196 5.624 ( -1.448 -1.529 0.000) 2.106 5.913 ( 2.560 -0.609 0.000) 2.631 6.019 ( -2.456 -0.731 0.000) 2.562 6.589 ( 0.257 0.962 0.000) 0.996 6.599 ( -0.325 0.930 0.000) 0.985 ======================= Grid point 19 (14/42) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.915 0.062 0.000) 0.917 0.955 ( 0.915 0.062 0.000) 0.917 1.135 ( -1.400 -3.515 0.000) 3.784 1.135 ( 1.400 -3.515 0.000) 3.784 1.303 ( -2.761 1.138 0.000) 2.987 1.303 ( 2.762 1.138 0.000) 2.987 1.488 ( -0.864 -0.020 0.000) 0.864 1.488 ( 0.864 -0.020 0.000) 0.864 1.555 ( -0.383 -1.520 0.000) 1.567 1.555 ( 0.383 -1.520 0.000) 1.567 1.566 ( -2.114 0.874 0.000) 2.288 1.566 ( 2.115 0.874 0.000) 2.288 1.647 ( -0.011 -0.796 0.000) 0.796 1.647 ( 0.011 -0.796 0.000) 0.796 1.737 ( -0.427 0.397 0.000) 0.583 1.737 ( 0.427 0.397 0.000) 0.583 1.885 ( -2.722 -0.845 0.000) 2.850 1.885 ( 2.722 -0.845 0.000) 2.850 2.069 ( -0.966 -1.096 0.000) 1.461 2.069 ( 0.966 -1.096 0.000) 1.461 2.184 ( -3.147 -2.626 0.000) 4.099 2.184 ( 3.147 -2.626 0.000) 4.099 2.379 ( -3.811 -2.936 0.000) 4.811 2.379 ( 3.811 -2.936 0.000) 4.811 2.578 ( -0.863 -2.493 0.000) 2.638 2.578 ( 0.863 -2.493 0.000) 2.638 2.670 ( -2.077 -2.915 0.000) 3.579 2.670 ( 2.077 -2.915 0.000) 3.579 2.710 ( -0.628 -3.080 0.000) 3.143 2.710 ( 0.628 -3.080 0.000) 3.143 3.003 ( -1.657 2.404 0.000) 2.919 3.003 ( 1.657 2.404 0.000) 2.919 3.288 ( -1.139 6.578 0.000) 6.676 3.288 ( 1.139 6.578 0.000) 6.676 3.515 ( -0.157 2.226 0.000) 2.232 3.515 ( 0.157 2.226 0.000) 2.232 3.965 ( -1.871 3.460 0.000) 3.933 3.965 ( 1.871 3.460 0.000) 3.933 4.247 ( -3.631 -2.468 0.000) 4.391 4.247 ( 3.631 -2.468 0.000) 4.391 4.465 ( -2.087 2.263 0.000) 3.078 4.465 ( 2.087 2.263 0.000) 3.078 4.509 ( -5.300 1.218 0.000) 5.438 4.509 ( 5.300 1.218 0.000) 5.438 4.614 ( -1.883 0.286 0.000) 1.905 4.614 ( 1.883 0.286 0.000) 1.905 4.726 ( -1.037 -1.452 0.000) 1.784 4.726 ( 1.037 -1.452 0.000) 1.784 4.857 ( -2.169 -0.936 0.000) 2.362 4.857 ( 2.169 -0.936 0.000) 2.362 5.010 ( -2.184 -1.596 0.000) 2.706 5.010 ( 2.185 -1.596 0.000) 2.706 5.081 ( -3.734 0.660 0.000) 3.792 5.081 ( 3.734 0.660 0.000) 3.792 5.138 ( -1.791 -0.321 0.000) 1.820 5.138 ( 1.791 -0.321 0.000) 1.820 5.310 ( -0.750 -0.035 0.000) 0.751 5.310 ( 0.750 -0.035 0.000) 0.751 5.451 ( -1.753 0.964 0.000) 2.001 5.451 ( 1.753 0.964 0.000) 2.001 5.597 ( -0.979 -2.352 0.000) 2.548 5.597 ( 0.980 -2.352 0.000) 2.548 5.967 ( -2.648 -0.792 0.000) 2.764 5.967 ( 2.648 -0.792 0.000) 2.764 6.594 ( -0.197 1.058 0.000) 1.076 6.594 ( 0.197 1.058 0.000) 1.076 ======================= Grid point 26 (15/42) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 5.384 0.000) 5.384 0.577 ( 0.000 1.696 0.000) 1.696 0.706 ( 0.000 11.214 0.000) 11.214 0.762 ( 0.000 -4.959 0.000) 4.959 0.933 ( 0.000 1.126 0.000) 1.126 0.953 ( 0.000 0.910 0.000) 0.910 1.018 ( 0.000 -5.331 0.000) 5.331 1.029 ( 0.000 8.614 0.000) 8.614 1.159 ( 0.000 -0.779 0.000) 0.779 1.224 ( 0.000 -3.976 0.000) 3.976 1.226 ( 0.000 0.115 0.000) 0.115 1.263 ( 0.000 5.483 0.000) 5.483 1.325 ( 0.000 -0.429 0.000) 0.429 1.377 ( 0.000 0.222 0.000) 0.222 1.451 ( 0.000 -0.053 0.000) 0.053 1.495 ( 0.000 0.820 0.000) 0.820 1.540 ( 0.000 6.489 0.000) 6.489 1.759 ( 0.000 3.214 0.000) 3.214 1.776 ( 0.000 3.969 0.000) 3.969 1.821 ( 0.000 0.196 0.000) 0.196 1.902 ( 0.000 -0.227 0.000) 0.227 1.958 ( 0.000 -2.633 0.000) 2.633 2.005 ( 0.000 -5.209 0.000) 5.209 2.087 ( 0.000 3.402 0.000) 3.402 2.178 ( 0.000 0.183 0.000) 0.183 2.244 ( 0.000 -1.560 0.000) 1.560 2.273 ( 0.000 -1.173 0.000) 1.173 2.338 ( 0.000 -8.968 0.000) 8.968 2.550 ( 0.000 7.048 0.000) 7.048 2.627 ( 0.000 1.295 0.000) 1.295 2.867 ( 0.000 -6.345 0.000) 6.345 2.898 ( 0.000 -5.968 0.000) 5.968 3.028 ( 0.000 -5.073 0.000) 5.073 3.148 ( 0.000 -2.236 0.000) 2.236 3.496 ( 0.000 0.920 0.000) 0.920 3.573 ( 0.000 0.728 0.000) 0.728 3.724 ( 0.000 3.244 0.000) 3.244 3.769 ( 0.000 0.136 0.000) 0.136 4.083 ( 0.000 2.987 0.000) 2.987 4.138 ( 0.000 3.873 0.000) 3.873 4.313 ( 0.000 0.045 0.000) 0.045 4.359 ( 0.000 0.489 0.000) 0.489 4.389 ( 0.000 0.667 0.000) 0.667 4.430 ( 0.000 -2.132 0.000) 2.132 4.639 ( 0.000 1.286 0.000) 1.286 4.719 ( 0.000 0.273 0.000) 0.273 4.720 ( 0.000 -0.298 0.000) 0.298 4.723 ( 0.000 -0.621 0.000) 0.621 4.747 ( 0.000 -1.169 0.000) 1.169 4.823 ( 0.000 -1.119 0.000) 1.119 4.866 ( 0.000 0.094 0.000) 0.094 4.869 ( 0.000 -0.353 0.000) 0.353 4.915 ( 0.000 -1.262 0.000) 1.262 5.047 ( 0.000 0.892 0.000) 0.892 5.057 ( 0.000 0.154 0.000) 0.154 5.062 ( 0.000 -2.480 0.000) 2.480 5.233 ( 0.000 -0.310 0.000) 0.310 5.352 ( 0.000 1.318 0.000) 1.318 5.439 ( 0.000 0.857 0.000) 0.857 5.639 ( 0.000 -1.590 0.000) 1.590 5.857 ( 0.000 3.063 0.000) 3.063 5.879 ( 0.000 -0.073 0.000) 0.073 5.928 ( 0.000 -0.930 0.000) 0.930 6.278 ( 0.000 -0.238 0.000) 0.238 6.617 ( 0.000 -0.047 0.000) 0.047 6.699 ( 0.000 -0.911 0.000) 0.911 ======================= Grid point 27 (16/42) ======================= q-point: ( 0.08 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 6.592 3.705 0.000) 7.562 0.588 ( 2.198 0.637 0.000) 2.289 0.734 ( 1.678 13.348 0.000) 13.453 0.773 ( 2.045 -3.563 0.000) 4.108 0.933 ( 1.486 -0.540 0.000) 1.581 0.983 ( 1.340 -3.234 0.000) 3.501 1.054 ( 2.410 -0.930 0.000) 2.583 1.072 ( 5.049 1.134 0.000) 5.175 1.186 ( 2.491 -1.939 0.000) 3.157 1.248 ( 3.423 2.801 0.000) 4.423 1.280 ( 3.275 -2.098 0.000) 3.889 1.352 ( 3.811 1.633 0.000) 4.146 1.368 ( 9.021 3.262 0.000) 9.593 1.462 ( 5.723 1.697 0.000) 5.969 1.526 ( 5.786 4.763 0.000) 7.494 1.560 ( 6.660 -1.337 0.000) 6.793 1.647 ( 1.528 1.203 0.000) 1.944 1.721 ( 7.390 1.208 0.000) 7.488 1.756 ( 2.538 3.255 0.000) 4.127 1.917 ( 1.589 -4.127 0.000) 4.423 1.933 ( 2.605 -3.235 0.000) 4.154 2.034 ( 8.961 1.794 0.000) 9.138 2.089 ( 2.721 1.913 0.000) 3.326 2.106 ( 4.032 -1.746 0.000) 4.394 2.153 ( 2.783 2.389 0.000) 3.667 2.260 ( 0.419 -1.246 0.000) 1.315 2.334 ( 4.583 1.306 0.000) 4.765 2.403 ( 4.781 -6.337 0.000) 7.938 2.578 ( 2.918 4.584 0.000) 5.433 2.586 ( -2.724 2.430 0.000) 3.650 2.862 ( -0.033 -5.692 0.000) 5.692 2.889 ( -0.080 -5.379 0.000) 5.380 3.017 ( -0.189 -4.554 0.000) 4.558 3.129 ( -1.678 -1.890 0.000) 2.528 3.602 ( 8.350 0.060 0.000) 8.350 3.615 ( 0.232 1.112 0.000) 1.136 3.674 ( -0.004 0.995 0.000) 0.995 3.713 ( -4.116 0.629 0.000) 4.164 4.047 ( -2.739 4.008 0.000) 4.854 4.087 ( -3.094 1.188 0.000) 3.314 4.336 ( -1.675 1.370 0.000) 2.164 4.394 ( -0.585 0.109 0.000) 0.595 4.479 ( 8.375 0.333 0.000) 8.381 4.495 ( 6.927 -1.353 0.000) 7.058 4.602 ( -2.528 0.798 0.000) 2.651 4.666 ( -3.169 1.161 0.000) 3.375 4.694 ( -1.823 -0.656 0.000) 1.938 4.720 ( -1.411 -2.574 0.000) 2.935 4.788 ( -0.905 -0.004 0.000) 0.905 4.799 ( 0.758 -0.621 0.000) 0.980 4.866 ( 2.439 0.074 0.000) 2.440 4.887 ( 1.539 -0.657 0.000) 1.673 4.970 ( 4.111 -0.435 0.000) 4.134 5.029 ( 1.485 0.049 0.000) 1.485 5.112 ( 4.732 0.019 0.000) 4.732 5.148 ( 2.852 -1.049 0.000) 3.039 5.259 ( 3.143 -1.379 0.000) 3.433 5.336 ( -1.467 0.903 0.000) 1.723 5.399 ( -3.590 0.663 0.000) 3.651 5.632 ( -0.622 -1.708 0.000) 1.818 5.816 ( -3.685 2.234 0.000) 4.310 5.855 ( -3.934 -0.740 0.000) 4.002 5.878 ( -2.586 -0.088 0.000) 2.587 6.253 ( -2.297 -0.078 0.000) 2.298 6.608 ( -0.747 -0.023 0.000) 0.747 6.680 ( -1.589 -0.777 0.000) 1.768 ======================= Grid point 28 (17/42) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 7.049 2.339 0.000) 7.427 0.689 ( 7.364 -0.662 0.000) 7.394 0.780 ( 4.738 2.755 0.000) 5.481 0.890 ( 8.115 2.502 0.000) 8.492 0.975 ( 2.909 -2.963 0.000) 4.152 1.039 ( 6.192 -2.876 0.000) 6.828 1.130 ( 1.417 -0.819 0.000) 1.636 1.163 ( 7.147 5.271 0.000) 8.881 1.272 ( 1.669 -0.312 0.000) 1.698 1.312 ( 5.764 0.843 0.000) 5.825 1.360 ( 3.846 0.066 0.000) 3.847 1.439 ( 2.992 -1.074 0.000) 3.179 1.487 ( 1.914 -1.887 0.000) 2.687 1.527 ( -0.775 -0.695 0.000) 1.041 1.634 ( 7.335 2.944 0.000) 7.904 1.688 ( 5.083 -1.668 0.000) 5.350 1.765 ( 7.413 2.409 0.000) 7.795 1.872 ( 8.757 4.669 0.000) 9.924 1.933 ( 7.450 0.349 0.000) 7.458 1.981 ( 7.058 -3.658 0.000) 7.950 2.022 ( 4.870 -4.690 0.000) 6.761 2.110 ( 4.694 1.504 0.000) 4.929 2.168 ( -0.556 -0.776 0.000) 0.955 2.241 ( 4.056 1.818 0.000) 4.445 2.262 ( 11.452 -0.181 0.000) 11.453 2.332 ( 4.551 2.327 0.000) 5.111 2.413 ( 4.837 4.047 0.000) 6.307 2.486 ( 2.086 -1.637 0.000) 2.651 2.589 ( 4.716 -0.489 0.000) 4.741 2.653 ( 3.797 3.820 0.000) 5.386 2.895 ( 3.314 -2.164 0.000) 3.958 2.943 ( 5.333 -1.616 0.000) 5.573 3.037 ( 2.455 -4.102 0.000) 4.781 3.099 ( 0.366 -3.804 0.000) 3.821 3.536 ( -3.472 0.616 0.000) 3.526 3.593 ( -5.956 0.080 0.000) 5.957 3.795 ( 7.300 0.548 0.000) 7.321 3.810 ( 9.379 -1.072 0.000) 9.440 3.997 ( -1.407 2.841 0.000) 3.170 4.023 ( -3.577 0.792 0.000) 3.663 4.276 ( -3.697 0.006 0.000) 3.697 4.380 ( -0.398 2.083 0.000) 2.120 4.476 ( -4.534 2.265 0.000) 5.068 4.548 ( -1.884 -2.406 0.000) 3.055 4.603 ( -2.350 1.518 0.000) 2.798 4.644 ( -0.353 1.105 0.000) 1.160 4.652 ( -2.299 -0.745 0.000) 2.417 4.720 ( 3.255 -2.733 0.000) 4.250 4.800 ( 0.694 -0.575 0.000) 0.901 4.832 ( 5.304 -0.564 0.000) 5.334 4.901 ( -0.529 0.061 0.000) 0.533 4.946 ( 2.440 0.707 0.000) 2.540 5.055 ( 3.847 0.590 0.000) 3.891 5.078 ( 2.713 0.449 0.000) 2.750 5.168 ( -0.034 -0.856 0.000) 0.857 5.202 ( 2.815 -1.027 0.000) 2.997 5.306 ( -0.751 0.061 0.000) 0.753 5.323 ( 0.472 0.414 0.000) 0.628 5.341 ( 1.045 -2.248 0.000) 2.479 5.616 ( -0.885 -1.448 0.000) 1.697 5.732 ( -3.927 0.035 0.000) 3.927 5.742 ( -5.386 -0.580 0.000) 5.417 5.848 ( -1.032 0.147 0.000) 1.042 6.193 ( -3.425 0.081 0.000) 3.426 6.594 ( -0.473 0.089 0.000) 0.482 6.647 ( -1.436 -0.528 0.000) 1.530 ======================= Grid point 29 (18/42) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 6.231 1.287 0.000) 6.363 0.834 ( 5.881 -1.097 0.000) 5.982 0.897 ( 4.840 -2.537 0.000) 5.465 1.060 ( 9.714 0.690 0.000) 9.739 1.127 ( 7.487 2.362 0.000) 7.851 1.163 ( 7.312 -0.841 0.000) 7.360 1.196 ( 5.958 -0.781 0.000) 6.009 1.285 ( 1.110 0.848 0.000) 1.397 1.329 ( 5.738 1.146 0.000) 5.851 1.385 ( 2.021 -4.110 0.000) 4.580 1.434 ( 1.304 3.229 0.000) 3.482 1.447 ( 3.332 2.291 0.000) 4.044 1.520 ( 2.303 -0.499 0.000) 2.357 1.567 ( 2.899 -4.139 0.000) 5.053 1.695 ( -2.064 1.297 0.000) 2.438 1.745 ( 2.036 -0.843 0.000) 2.204 1.845 ( 1.301 -2.269 0.000) 2.616 2.011 ( 1.169 -0.618 0.000) 1.322 2.038 ( 4.181 -0.973 0.000) 4.293 2.082 ( -0.750 0.692 0.000) 1.021 2.158 ( 7.081 -1.098 0.000) 7.166 2.202 ( 3.185 1.106 0.000) 3.372 2.209 ( 6.737 1.420 0.000) 6.885 2.312 ( 5.805 1.284 0.000) 5.945 2.374 ( 1.605 0.857 0.000) 1.820 2.428 ( 0.252 -0.426 0.000) 0.494 2.538 ( 5.091 -0.658 0.000) 5.133 2.547 ( 5.651 -0.292 0.000) 5.658 2.712 ( 6.995 0.820 0.000) 7.043 2.763 ( 6.313 2.193 0.000) 6.683 2.929 ( -0.645 3.256 0.000) 3.319 2.967 ( -1.753 0.480 0.000) 1.818 3.190 ( 11.662 -2.741 0.000) 11.979 3.248 ( 12.442 -2.579 0.000) 12.707 3.468 ( -5.344 -0.898 0.000) 5.419 3.506 ( -0.197 -0.131 0.000) 0.237 3.860 ( -3.815 0.256 0.000) 3.823 3.903 ( -0.310 0.770 0.000) 0.830 4.024 ( 7.070 1.844 0.000) 7.306 4.046 ( 6.018 0.502 0.000) 6.039 4.200 ( -3.323 -0.240 0.000) 3.332 4.380 ( -3.044 -0.363 0.000) 3.066 4.393 ( 0.417 3.983 0.000) 4.005 4.513 ( -0.977 -3.121 0.000) 3.271 4.583 ( 0.139 0.806 0.000) 0.818 4.613 ( -0.639 -0.139 0.000) 0.654 4.625 ( 0.296 -0.785 0.000) 0.839 4.734 ( -0.822 0.201 0.000) 0.847 4.829 ( -1.614 0.968 0.000) 1.881 4.864 ( -0.088 -2.139 0.000) 2.141 4.910 ( 0.663 2.095 0.000) 2.198 4.950 ( -0.517 -0.432 0.000) 0.674 5.112 ( 1.533 2.216 0.000) 2.694 5.132 ( 2.214 0.859 0.000) 2.375 5.160 ( -0.150 -1.451 0.000) 1.459 5.222 ( -0.046 -2.960 0.000) 2.960 5.305 ( 0.733 0.299 0.000) 0.791 5.363 ( 2.303 -0.281 0.000) 2.320 5.378 ( 2.020 -1.939 0.000) 2.800 5.590 ( -1.885 -0.100 0.000) 1.888 5.651 ( -3.708 -1.228 0.000) 3.906 5.675 ( -1.888 -0.813 0.000) 2.056 5.840 ( 0.375 0.032 0.000) 0.377 6.123 ( -3.323 -0.010 0.000) 3.323 6.591 ( 0.155 0.267 0.000) 0.309 6.626 ( -0.671 -0.147 0.000) 0.686 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 3.993 -0.406 0.000) 4.014 0.925 ( 2.761 -1.023 0.000) 2.945 0.965 ( 3.565 -1.019 0.000) 3.707 1.219 ( -1.900 -0.942 0.000) 2.121 1.239 ( 4.692 0.588 0.000) 4.729 1.260 ( 6.196 -0.101 0.000) 6.196 1.324 ( 4.894 0.317 0.000) 4.904 1.366 ( 7.894 -0.083 0.000) 7.895 1.395 ( 2.827 0.152 0.000) 2.831 1.421 ( 3.205 -1.994 0.000) 3.774 1.485 ( 2.183 2.437 0.000) 3.272 1.572 ( 4.233 -0.779 0.000) 4.304 1.591 ( 5.926 0.703 0.000) 5.967 1.617 ( -1.412 -0.739 0.000) 1.593 1.636 ( 3.143 -0.735 0.000) 3.227 1.758 ( -0.862 -0.374 0.000) 0.939 1.830 ( -2.702 0.946 0.000) 2.862 1.998 ( -1.947 -1.284 0.000) 2.332 2.014 ( -2.553 -2.201 0.000) 3.371 2.084 ( -1.105 -2.854 0.000) 3.061 2.186 ( -1.181 0.878 0.000) 1.472 2.248 ( -0.136 1.550 0.000) 1.556 2.345 ( 2.820 -0.391 0.000) 2.847 2.385 ( -2.141 -2.068 0.000) 2.977 2.421 ( 4.980 1.738 0.000) 5.274 2.461 ( 5.242 -0.494 0.000) 5.265 2.551 ( -0.394 -2.607 0.000) 2.637 2.662 ( 3.088 -0.346 0.000) 3.108 2.775 ( -2.389 0.382 0.000) 2.419 2.813 ( -2.765 0.486 0.000) 2.808 2.935 ( 2.582 1.387 0.000) 2.931 2.991 ( 4.267 1.392 0.000) 4.488 3.356 ( -0.516 0.293 0.000) 0.594 3.428 ( 6.026 3.327 0.000) 6.883 3.478 ( 6.747 -0.791 0.000) 6.793 3.522 ( 0.838 1.175 0.000) 1.443 3.793 ( 1.966 -1.265 0.000) 2.338 3.914 ( 1.959 -0.288 0.000) 1.980 4.152 ( -1.213 0.631 0.000) 1.368 4.170 ( 7.288 2.644 0.000) 7.752 4.213 ( 9.195 1.935 0.000) 9.396 4.323 ( -1.688 -2.069 0.000) 2.671 4.432 ( 2.403 0.538 0.000) 2.462 4.511 ( 1.022 -0.674 0.000) 1.224 4.603 ( 1.999 -0.664 0.000) 2.107 4.637 ( 2.145 0.043 0.000) 2.146 4.662 ( 2.642 -0.670 0.000) 2.726 4.731 ( 0.709 0.754 0.000) 1.035 4.790 ( -0.867 -0.274 0.000) 0.909 4.851 ( -1.160 -0.514 0.000) 1.269 4.906 ( -0.551 1.210 0.000) 1.329 4.936 ( -0.762 -1.124 0.000) 1.358 5.114 ( -0.820 2.700 0.000) 2.822 5.151 ( -0.163 0.701 0.000) 0.720 5.170 ( 0.121 -0.125 0.000) 0.175 5.210 ( -1.073 -2.850 0.000) 3.045 5.317 ( 0.115 -0.972 0.000) 0.979 5.374 ( -0.707 -1.237 0.000) 1.425 5.421 ( 1.456 0.351 0.000) 1.498 5.545 ( -2.370 -0.363 0.000) 2.397 5.587 ( -2.608 -1.391 0.000) 2.955 5.641 ( -1.808 -0.427 0.000) 1.858 5.862 ( 1.674 -0.099 0.000) 1.677 6.060 ( -2.844 -0.221 0.000) 2.853 6.598 ( 0.472 0.423 0.000) 0.633 6.618 ( -0.176 0.248 0.000) 0.304 ======================= Grid point 31 (20/42) ======================= q-point: ( 0.42 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.652 -0.317 0.000) 0.725 0.964 ( 0.623 -0.399 0.000) 0.740 1.040 ( 1.994 -1.494 0.000) 2.492 1.134 ( -4.617 -1.478 0.000) 4.847 1.289 ( 0.843 1.051 0.000) 1.347 1.331 ( 1.559 0.194 0.000) 1.571 1.427 ( 3.942 -2.238 0.000) 4.533 1.461 ( 4.460 -0.198 0.000) 4.464 1.488 ( 1.455 0.572 0.000) 1.563 1.514 ( 3.414 0.341 0.000) 3.431 1.522 ( 0.445 -0.975 0.000) 1.071 1.549 ( 3.740 -1.579 0.000) 4.059 1.653 ( 0.680 2.104 0.000) 2.211 1.692 ( 1.761 -0.722 0.000) 1.903 1.715 ( -1.209 1.991 0.000) 2.329 1.773 ( 4.774 2.457 0.000) 5.369 1.777 ( 0.262 -0.332 0.000) 0.423 1.938 ( -3.243 -0.529 0.000) 3.286 1.973 ( -1.288 -5.956 0.000) 6.094 2.043 ( -2.338 -2.845 0.000) 3.683 2.147 ( -2.044 0.629 0.000) 2.138 2.220 ( -2.362 0.161 0.000) 2.367 2.318 ( -1.477 -0.560 0.000) 1.580 2.374 ( -0.989 -2.661 0.000) 2.839 2.493 ( 2.366 0.553 0.000) 2.430 2.541 ( 0.004 -2.695 0.000) 2.695 2.566 ( 4.134 -0.117 0.000) 4.135 2.676 ( -1.787 -1.375 0.000) 2.255 2.694 ( -3.542 -0.719 0.000) 3.614 2.723 ( -4.963 -0.816 0.000) 5.030 2.987 ( 2.425 0.954 0.000) 2.606 3.053 ( 0.913 0.986 0.000) 1.344 3.359 ( 1.585 1.891 0.000) 2.468 3.450 ( -2.134 4.184 0.000) 4.697 3.545 ( 1.528 0.773 0.000) 1.712 3.562 ( 1.736 2.147 0.000) 2.761 3.926 ( 7.330 0.706 0.000) 7.364 3.991 ( 4.326 -0.800 0.000) 4.399 4.147 ( 1.023 0.238 0.000) 1.050 4.257 ( -1.333 0.094 0.000) 1.337 4.367 ( 8.098 -0.212 0.000) 8.101 4.397 ( 8.278 1.947 0.000) 8.504 4.491 ( 3.289 0.602 0.000) 3.343 4.544 ( 1.397 0.635 0.000) 1.534 4.650 ( 1.479 -0.989 0.000) 1.779 4.664 ( -0.154 0.546 0.000) 0.567 4.685 ( -0.777 -0.911 0.000) 1.197 4.730 ( -2.241 0.075 0.000) 2.242 4.794 ( 1.175 -0.573 0.000) 1.307 4.842 ( 0.761 -0.783 0.000) 1.092 4.924 ( 2.353 -0.211 0.000) 2.363 4.944 ( 2.524 -0.372 0.000) 2.552 5.095 ( -1.103 1.317 0.000) 1.718 5.133 ( -1.141 0.223 0.000) 1.163 5.153 ( -1.573 0.090 0.000) 1.575 5.171 ( -2.965 -1.474 0.000) 3.311 5.311 ( -0.474 -0.258 0.000) 0.540 5.344 ( -1.961 -0.408 0.000) 2.003 5.443 ( 1.008 0.480 0.000) 1.116 5.500 ( -1.925 -0.589 0.000) 2.013 5.547 ( -1.134 -1.304 0.000) 1.728 5.596 ( -2.500 -0.634 0.000) 2.579 5.903 ( 2.276 -0.267 0.000) 2.292 6.005 ( -2.638 -0.389 0.000) 2.667 6.607 ( 0.407 0.528 0.000) 0.667 6.616 ( -0.069 0.494 0.000) 0.499 ======================= Grid point 32 (21/42) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.840 0.269 0.000) 0.882 0.960 ( 0.840 0.269 0.000) 0.882 1.061 ( -1.814 -2.298 0.000) 2.928 1.061 ( 1.814 -2.298 0.000) 2.928 1.323 ( -1.792 0.485 0.000) 1.857 1.323 ( 1.792 0.485 0.000) 1.857 1.487 ( -1.333 -0.000 0.000) 1.333 1.487 ( 1.333 -0.000 0.000) 1.333 1.503 ( -0.870 -2.039 0.000) 2.217 1.503 ( 0.870 -2.039 0.000) 2.217 1.605 ( -4.313 1.929 0.000) 4.724 1.605 ( 4.313 1.929 0.000) 4.724 1.648 ( -2.765 0.114 0.000) 2.767 1.648 ( 2.765 0.114 0.000) 2.767 1.743 ( -1.932 0.215 0.000) 1.944 1.743 ( 1.932 0.215 0.000) 1.944 1.874 ( -3.383 -0.061 0.000) 3.383 1.874 ( 3.383 -0.061 0.000) 3.384 1.994 ( -2.674 -3.893 0.000) 4.723 1.994 ( 2.674 -3.893 0.000) 4.723 2.152 ( -2.563 -0.356 0.000) 2.588 2.152 ( 2.563 -0.356 0.000) 2.588 2.335 ( -0.882 -1.001 0.000) 1.334 2.335 ( 0.882 -1.001 0.000) 1.334 2.532 ( -1.240 -1.402 0.000) 1.871 2.532 ( 1.240 -1.402 0.000) 1.871 2.635 ( -1.636 -0.496 0.000) 1.710 2.635 ( 1.636 -0.496 0.000) 1.710 2.651 ( -1.302 -1.774 0.000) 2.201 2.651 ( 1.302 -1.774 0.000) 2.201 3.035 ( -2.053 0.730 0.000) 2.179 3.035 ( 2.053 0.730 0.000) 2.179 3.404 ( -2.319 3.077 0.000) 3.854 3.404 ( 2.319 3.077 0.000) 3.854 3.568 ( -0.272 1.900 0.000) 1.919 3.568 ( 0.272 1.900 0.000) 1.919 4.022 ( -1.634 1.281 0.000) 2.076 4.022 ( 1.634 1.281 0.000) 2.076 4.201 ( -3.520 -1.256 0.000) 3.738 4.201 ( 3.520 -1.256 0.000) 3.738 4.514 ( -3.090 1.688 0.000) 3.521 4.514 ( 3.090 1.688 0.000) 3.521 4.535 ( -4.453 0.916 0.000) 4.546 4.535 ( 4.453 0.916 0.000) 4.546 4.623 ( -2.683 0.349 0.000) 2.706 4.623 ( 2.683 0.349 0.000) 2.706 4.693 ( -1.127 -1.176 0.000) 1.629 4.693 ( 1.127 -1.176 0.000) 1.629 4.832 ( -1.856 -1.013 0.000) 2.114 4.832 ( 1.856 -1.013 0.000) 2.114 4.984 ( -1.978 -0.643 0.000) 2.080 4.984 ( 1.978 -0.643 0.000) 2.080 5.091 ( -2.648 0.226 0.000) 2.658 5.091 ( 2.648 0.226 0.000) 2.658 5.130 ( -0.663 -0.241 0.000) 0.705 5.130 ( 0.663 -0.241 0.000) 0.705 5.312 ( -0.741 0.139 0.000) 0.754 5.312 ( 0.741 0.139 0.000) 0.754 5.467 ( -1.133 0.331 0.000) 1.181 5.467 ( 1.133 0.331 0.000) 1.181 5.550 ( -1.491 -1.364 0.000) 2.020 5.550 ( 1.491 -1.364 0.000) 2.020 5.952 ( -2.551 -0.408 0.000) 2.584 5.952 ( 2.551 -0.408 0.000) 2.584 6.614 ( -0.199 0.569 0.000) 0.603 6.614 ( 0.199 0.569 0.000) 0.603 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 0.000 0.000 11.210) 11.210 0.402 ( 0.000 0.000 16.922) 16.922 0.433 ( 0.000 0.000 2.630) 2.630 0.606 ( 0.000 0.000 15.815) 15.815 0.724 ( 0.000 0.000 -11.417) 11.417 0.794 ( 0.000 0.000 -0.811) 0.811 0.806 ( 0.000 0.000 -1.040) 1.040 1.044 ( 0.000 0.000 -16.788) 16.788 1.138 ( 0.000 0.000 1.082) 1.082 1.160 ( 0.000 0.000 -0.808) 0.808 1.295 ( 0.000 0.000 4.610) 4.610 1.320 ( 0.000 0.000 0.750) 0.750 1.325 ( 0.000 0.000 0.131) 0.131 1.399 ( 0.000 0.000 -3.992) 3.992 1.445 ( 0.000 0.000 0.507) 0.507 1.461 ( 0.000 0.000 -0.688) 0.688 1.500 ( 0.000 0.000 -1.155) 1.155 1.513 ( 0.000 0.000 -0.974) 0.974 1.837 ( 0.000 0.000 1.084) 1.084 1.839 ( 0.000 0.000 2.047) 2.047 1.840 ( 0.000 0.000 0.190) 0.190 1.886 ( 0.000 0.000 -1.782) 1.782 1.989 ( 0.000 0.000 3.992) 3.992 2.057 ( 0.000 0.000 -1.910) 1.910 2.330 ( 0.000 0.000 0.162) 0.162 2.334 ( 0.000 0.000 -0.156) 0.156 2.391 ( 0.000 0.000 0.967) 0.967 2.438 ( 0.000 0.000 -3.077) 3.077 2.520 ( 0.000 0.000 0.993) 0.993 2.543 ( 0.000 0.000 -0.508) 0.508 3.042 ( 0.000 0.000 3.666) 3.666 3.100 ( 0.000 0.000 -1.176) 1.176 3.366 ( 0.000 0.000 0.355) 0.355 3.369 ( 0.000 0.000 0.238) 0.238 3.468 ( 0.000 0.000 1.840) 1.840 3.513 ( 0.000 0.000 -1.782) 1.782 3.690 ( 0.000 0.000 1.906) 1.906 3.740 ( 0.000 0.000 -2.222) 2.222 3.845 ( 0.000 0.000 1.892) 1.892 3.892 ( 0.000 0.000 -1.997) 1.997 4.315 ( 0.000 0.000 0.421) 0.421 4.327 ( 0.000 0.000 -0.491) 0.491 4.359 ( 0.000 0.000 4.228) 4.228 4.445 ( 0.000 0.000 -2.623) 2.623 4.659 ( 0.000 0.000 1.178) 1.178 4.694 ( 0.000 0.000 -1.927) 1.927 4.737 ( 0.000 0.000 1.282) 1.282 4.740 ( 0.000 0.000 0.372) 0.372 4.750 ( 0.000 0.000 -0.499) 0.499 4.800 ( 0.000 0.000 -3.805) 3.805 4.872 ( 0.000 0.000 0.706) 0.706 4.887 ( 0.000 0.000 -0.589) 0.589 4.894 ( 0.000 0.000 3.362) 3.362 4.975 ( 0.000 0.000 -3.434) 3.434 5.009 ( 0.000 0.000 0.906) 0.906 5.031 ( 0.000 0.000 -0.884) 0.884 5.281 ( 0.000 0.000 1.624) 1.624 5.319 ( 0.000 0.000 -1.527) 1.527 5.571 ( 0.000 0.000 1.056) 1.056 5.606 ( 0.000 0.000 -2.265) 2.265 5.817 ( 0.000 0.000 4.531) 4.531 5.870 ( 0.000 0.000 -0.493) 0.493 6.218 ( 0.000 0.000 0.553) 0.553 6.255 ( 0.000 0.000 -2.346) 2.346 6.680 ( 0.000 0.000 1.595) 1.595 6.715 ( 0.000 0.000 -1.329) 1.329 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( 8.033 0.000 6.492) 10.329 0.425 ( 10.995 0.000 3.496) 11.538 0.559 ( 7.464 0.000 0.414) 7.475 0.653 ( -0.901 0.000 -9.084) 9.129 0.799 ( 3.549 0.000 -1.693) 3.932 0.835 ( 2.058 0.000 -4.813) 5.234 0.942 ( 22.031 0.000 14.246) 26.236 1.129 ( 2.633 0.000 0.328) 2.653 1.207 ( 7.108 0.000 -1.926) 7.364 1.228 ( 1.923 0.000 -0.119) 1.927 1.297 ( 4.754 0.000 1.290) 4.926 1.366 ( 0.965 0.000 -0.247) 0.997 1.418 ( 3.840 0.000 0.128) 3.842 1.420 ( 6.428 0.000 -0.525) 6.450 1.495 ( 2.757 0.000 1.746) 3.263 1.543 ( 7.015 0.000 -4.499) 8.334 1.579 ( 6.818 0.000 -1.437) 6.967 1.605 ( 10.603 0.000 -3.790) 11.260 1.818 ( 2.554 0.000 1.224) 2.832 1.835 ( 0.630 0.000 0.067) 0.633 1.976 ( 8.878 0.000 0.505) 8.892 1.978 ( 7.600 0.000 0.428) 7.612 2.033 ( 5.347 0.000 1.890) 5.671 2.078 ( 2.997 0.000 -1.724) 3.457 2.259 ( -4.266 0.000 1.368) 4.480 2.284 ( -3.309 0.000 -1.539) 3.649 2.404 ( -0.528 0.000 0.284) 0.599 2.415 ( -2.381 0.000 -1.768) 2.965 2.499 ( -0.498 0.000 2.962) 3.004 2.566 ( 2.258 0.000 -2.501) 3.370 2.991 ( -4.131 0.000 2.057) 4.615 3.011 ( -5.340 0.000 0.474) 5.361 3.352 ( -0.803 0.000 0.822) 1.149 3.357 ( -0.399 0.000 0.455) 0.606 3.597 ( 5.008 0.000 0.151) 5.010 3.606 ( 9.220 0.000 -0.799) 9.255 3.683 ( 0.004 0.000 0.939) 0.939 3.705 ( -3.042 0.000 -0.640) 3.109 3.812 ( -0.676 0.000 0.773) 1.027 3.831 ( -2.459 0.000 -0.842) 2.599 4.321 ( -0.673 0.000 1.887) 2.004 4.368 ( -1.183 0.000 -2.278) 2.567 4.485 ( 7.663 0.000 1.562) 7.821 4.558 ( 6.673 0.000 -5.770) 8.821 4.596 ( -4.153 0.000 2.191) 4.695 4.649 ( -3.662 0.000 -2.010) 4.178 4.692 ( -2.479 0.000 2.162) 3.289 4.759 ( 0.798 0.000 -2.945) 3.051 4.788 ( 1.986 0.000 0.142) 1.991 4.808 ( 1.062 0.000 -1.570) 1.895 4.863 ( -0.200 0.000 2.199) 2.208 4.911 ( 1.973 0.000 -1.947) 2.772 4.943 ( 3.299 0.000 -0.093) 3.301 4.951 ( 1.506 0.000 -1.256) 1.961 5.110 ( 5.879 0.000 0.267) 5.885 5.143 ( 6.926 0.000 -3.703) 7.854 5.273 ( -0.618 0.000 1.289) 1.429 5.307 ( -1.183 0.000 -1.437) 1.861 5.572 ( 0.120 0.000 0.891) 0.899 5.605 ( -0.211 0.000 -2.552) 2.560 5.801 ( -1.385 0.000 3.211) 3.497 5.837 ( -2.992 0.000 -0.123) 2.994 6.120 ( -6.711 0.000 6.442) 9.302 6.215 ( -3.482 0.000 -3.157) 4.700 6.649 ( -1.916 0.000 2.480) 3.134 6.695 ( -1.717 0.000 -1.532) 2.301 ======================= Grid point 67 (24/42) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 13.236 0.000 -3.224) 13.623 0.600 ( 8.141 0.000 -3.529) 8.873 0.753 ( 11.063 0.000 1.141) 11.122 0.798 ( 11.650 0.000 -1.283) 11.720 0.928 ( 7.744 0.000 -2.442) 8.120 0.943 ( 10.005 0.000 -2.769) 10.381 1.131 ( -0.527 0.000 4.458) 4.489 1.195 ( 1.572 0.000 -1.054) 1.893 1.316 ( 2.443 0.000 0.818) 2.576 1.337 ( 2.427 0.000 0.637) 2.509 1.388 ( 1.298 0.000 1.093) 1.697 1.405 ( 8.613 0.000 0.277) 8.617 1.546 ( 11.164 0.000 5.466) 12.430 1.582 ( 7.572 0.000 2.601) 8.006 1.587 ( 4.877 0.000 5.699) 7.500 1.682 ( 2.556 0.000 -3.453) 4.296 1.690 ( 5.672 0.000 -0.085) 5.673 1.822 ( 11.171 0.000 -6.832) 13.094 1.942 ( 10.058 0.000 -1.246) 10.135 1.948 ( 7.797 0.000 -0.695) 7.828 2.127 ( 7.361 0.000 0.179) 7.363 2.135 ( 4.689 0.000 0.175) 4.692 2.198 ( 0.452 0.000 0.903) 1.010 2.213 ( -1.504 0.000 -0.674) 1.648 2.227 ( 10.222 0.000 -0.116) 10.222 2.247 ( 12.092 0.000 -1.748) 12.218 2.374 ( -0.823 0.000 -0.078) 0.827 2.384 ( 0.794 0.000 -1.300) 1.523 2.530 ( 3.215 0.000 4.212) 5.299 2.613 ( 2.140 0.000 -2.924) 3.623 2.907 ( -3.677 0.000 0.560) 3.719 2.919 ( -3.659 0.000 -0.341) 3.675 3.348 ( 0.359 0.000 1.057) 1.116 3.359 ( 0.787 0.000 0.071) 0.790 3.593 ( -3.358 0.000 0.958) 3.492 3.607 ( -5.038 0.000 -0.238) 5.044 3.718 ( 2.170 0.000 1.374) 2.568 3.762 ( 3.423 0.000 -2.225) 4.082 3.876 ( 7.468 0.000 0.840) 7.516 3.887 ( 6.619 0.000 -0.145) 6.621 4.296 ( -2.117 0.000 0.661) 2.218 4.314 ( -3.665 0.000 -0.807) 3.753 4.486 ( -4.320 0.000 3.422) 5.511 4.566 ( -3.781 0.000 -2.451) 4.506 4.576 ( 0.261 0.000 0.492) 0.557 4.615 ( 0.609 0.000 -3.437) 3.491 4.667 ( -0.318 0.000 3.408) 3.423 4.744 ( -1.875 0.000 -2.814) 3.381 4.833 ( 1.797 0.000 0.665) 1.916 4.854 ( 1.244 0.000 -1.037) 1.620 4.869 ( 0.881 0.000 2.140) 2.314 4.934 ( 1.419 0.000 -2.936) 3.261 5.013 ( 3.181 0.000 -0.289) 3.194 5.017 ( 3.593 0.000 -1.234) 3.799 5.224 ( 4.733 0.000 0.295) 4.743 5.226 ( 1.018 0.000 0.375) 1.085 5.277 ( -1.316 0.000 -0.862) 1.573 5.279 ( 2.274 0.000 -1.476) 2.710 5.576 ( 0.215 0.000 0.119) 0.246 5.594 ( -0.835 0.000 -2.263) 2.412 5.763 ( -3.976 0.000 0.959) 4.090 5.766 ( -2.122 0.000 0.759) 2.253 6.006 ( -4.234 0.000 7.883) 8.948 6.137 ( -3.740 0.000 -4.053) 5.515 6.615 ( -1.433 0.000 1.838) 2.331 6.655 ( -2.027 0.000 -1.474) 2.506 ======================= Grid point 68 (25/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 10.411 0.000 0.176) 10.412 0.826 ( 9.521 0.000 -1.175) 9.593 0.992 ( 6.462 0.000 -1.149) 6.563 0.993 ( 11.740 0.000 -2.294) 11.962 1.114 ( 6.851 0.000 1.259) 6.965 1.137 ( 6.514 0.000 -1.249) 6.632 1.169 ( 7.208 0.000 1.090) 7.289 1.231 ( 3.808 0.000 -3.369) 5.084 1.358 ( 2.311 0.000 1.391) 2.698 1.375 ( 3.441 0.000 0.034) 3.441 1.406 ( 1.145 0.000 3.543) 3.724 1.481 ( 0.828 0.000 -2.610) 2.738 1.595 ( 0.587 0.000 2.571) 2.637 1.644 ( -0.691 0.000 -1.023) 1.235 1.718 ( 1.194 0.000 0.245) 1.219 1.725 ( 2.167 0.000 -0.804) 2.311 1.935 ( 11.537 0.000 5.206) 12.657 1.987 ( 3.165 0.000 -0.885) 3.286 2.051 ( 3.937 0.000 2.324) 4.571 2.121 ( 5.188 0.000 -0.817) 5.252 2.124 ( -1.342 0.000 1.053) 1.705 2.164 ( -1.280 0.000 -1.372) 1.876 2.286 ( 7.742 0.000 -2.375) 8.098 2.306 ( 6.464 0.000 -2.237) 6.840 2.390 ( 5.921 0.000 0.827) 5.979 2.391 ( 4.874 0.000 0.771) 4.934 2.528 ( 10.380 0.000 0.034) 10.380 2.533 ( 10.465 0.000 -0.187) 10.467 2.633 ( 7.919 0.000 0.885) 7.969 2.660 ( 3.382 0.000 -1.287) 3.619 2.847 ( -2.309 0.000 0.314) 2.330 2.867 ( -1.368 0.000 -1.238) 1.845 3.352 ( -0.519 0.000 1.063) 1.183 3.379 ( 0.102 0.000 -1.102) 1.106 3.503 ( -4.452 0.000 1.130) 4.594 3.524 ( -2.798 0.000 -0.515) 2.845 3.788 ( 4.903 0.000 1.341) 5.083 3.820 ( 2.696 0.000 -1.200) 2.951 3.998 ( 3.343 0.000 0.127) 3.346 4.003 ( 3.901 0.000 -0.231) 3.908 4.229 ( -3.507 0.000 1.862) 3.971 4.266 ( 0.365 0.000 -1.244) 1.297 4.440 ( 0.167 0.000 2.859) 2.863 4.516 ( -1.314 0.000 -3.211) 3.469 4.591 ( 1.845 0.000 1.045) 2.120 4.622 ( 0.667 0.000 -1.483) 1.626 4.666 ( 0.601 0.000 2.265) 2.344 4.711 ( -0.900 0.000 -1.293) 1.576 4.813 ( -1.828 0.000 1.011) 2.089 4.841 ( -1.016 0.000 -1.239) 1.602 4.911 ( 1.304 0.000 2.044) 2.424 4.964 ( 0.573 0.000 -2.308) 2.378 5.057 ( 0.955 0.000 -0.216) 0.979 5.071 ( 1.534 0.000 -1.642) 2.247 5.226 ( -0.284 0.000 0.489) 0.566 5.232 ( -1.528 0.000 -0.111) 1.532 5.322 ( 3.334 0.000 0.250) 3.343 5.341 ( 2.852 0.000 -1.147) 3.074 5.575 ( -1.131 0.000 -1.405) 1.804 5.579 ( -0.031 0.000 -0.992) 0.993 5.684 ( -3.596 0.000 1.791) 4.018 5.710 ( -3.260 0.000 -0.264) 3.270 5.949 ( -1.516 0.000 6.761) 6.929 6.074 ( -2.457 0.000 -4.086) 4.768 6.592 ( -0.810 0.000 1.130) 1.390 6.619 ( -1.507 0.000 -1.051) 1.837 ======================= Grid point 69 (26/42) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 3.717 0.000 0.125) 3.719 0.966 ( 3.660 0.000 0.043) 3.660 1.073 ( 4.811 0.000 2.883) 5.608 1.158 ( 3.716 0.000 -3.230) 4.924 1.227 ( 3.912 0.000 -0.719) 3.977 1.232 ( 3.111 0.000 -0.561) 3.162 1.321 ( 6.721 0.000 -0.187) 6.724 1.338 ( 6.610 0.000 -2.133) 6.946 1.406 ( 3.199 0.000 2.850) 4.284 1.479 ( 2.393 0.000 -2.750) 3.645 1.489 ( 5.985 0.000 1.084) 6.082 1.493 ( 3.258 0.000 0.382) 3.280 1.622 ( 3.055 0.000 -0.028) 3.055 1.631 ( 0.389 0.000 -0.797) 0.887 1.704 ( -2.032 0.000 1.760) 2.688 1.731 ( -1.336 0.000 -0.560) 1.448 1.959 ( -3.285 0.000 1.574) 3.642 1.984 ( -2.104 0.000 0.305) 2.126 2.067 ( -1.568 0.000 0.093) 1.570 2.085 ( -3.853 0.000 -2.560) 4.625 2.208 ( 3.756 0.000 1.407) 4.011 2.226 ( 3.597 0.000 0.164) 3.600 2.391 ( 2.391 0.000 1.726) 2.948 2.430 ( 3.960 0.000 -1.541) 4.249 2.520 ( 7.814 0.000 1.293) 7.920 2.538 ( 7.520 0.000 -0.305) 7.526 2.637 ( 1.740 0.000 -0.203) 1.751 2.640 ( 2.204 0.000 -0.513) 2.263 2.765 ( 3.155 0.000 1.421) 3.460 2.798 ( 0.066 0.000 -0.742) 0.745 2.836 ( 6.534 0.000 1.518) 6.708 2.881 ( 3.674 0.000 -1.763) 4.075 3.302 ( -6.507 0.000 -0.146) 6.508 3.308 ( -3.635 0.000 -0.742) 3.710 3.473 ( 0.493 0.000 1.001) 1.116 3.493 ( -0.442 0.000 -0.608) 0.751 3.850 ( 0.761 0.000 0.826) 1.123 3.885 ( 3.603 0.000 -2.343) 4.298 4.085 ( 6.066 0.000 0.772) 6.115 4.092 ( 7.320 0.000 -0.003) 7.320 4.199 ( 0.734 0.000 4.562) 4.621 4.301 ( 1.667 0.000 -3.891) 4.233 4.468 ( 2.001 0.000 1.238) 2.353 4.502 ( -0.016 0.000 -1.517) 1.517 4.646 ( 2.983 0.000 0.914) 3.120 4.658 ( 2.550 0.000 -0.105) 2.552 4.700 ( 2.344 0.000 0.749) 2.460 4.719 ( 1.416 0.000 -0.763) 1.609 4.798 ( 0.665 0.000 1.803) 1.921 4.834 ( 0.158 0.000 -0.972) 0.985 4.908 ( -1.014 0.000 1.509) 1.818 4.954 ( -0.961 0.000 -2.222) 2.421 5.060 ( 0.038 0.000 0.544) 0.545 5.089 ( 0.800 0.000 -2.015) 2.168 5.204 ( -1.499 0.000 0.623) 1.623 5.214 ( -1.250 0.000 -0.060) 1.251 5.363 ( 0.526 0.000 -0.019) 0.527 5.376 ( 0.452 0.000 -1.126) 1.214 5.531 ( -3.583 0.000 0.706) 3.652 5.557 ( -2.596 0.000 -1.092) 2.817 5.630 ( -1.308 0.000 1.081) 1.697 5.653 ( -1.822 0.000 -0.671) 1.941 5.938 ( 0.262 0.000 4.738) 4.745 6.034 ( -1.576 0.000 -3.352) 3.704 6.581 ( -0.262 0.000 0.561) 0.619 6.595 ( -0.817 0.000 -0.565) 0.993 ======================= Grid point 70 (27/42) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -1.255 0.000 0.480) 1.344 0.979 ( -1.274 0.000 -0.566) 1.394 1.195 ( -0.061 0.000 1.706) 1.707 1.200 ( 5.407 0.000 1.960) 5.751 1.224 ( -1.441 0.000 0.343) 1.481 1.281 ( 2.139 0.000 -3.565) 4.158 1.451 ( 4.315 0.000 -0.626) 4.360 1.456 ( 3.767 0.000 -1.132) 3.933 1.492 ( 5.041 0.000 1.392) 5.229 1.522 ( 0.337 0.000 0.416) 0.535 1.541 ( 3.581 0.000 -2.026) 4.115 1.554 ( 0.561 0.000 -1.805) 1.890 1.654 ( -1.759 0.000 1.854) 2.556 1.658 ( -0.666 0.000 1.387) 1.539 1.721 ( 2.629 0.000 0.040) 2.629 1.725 ( 4.739 0.000 -0.557) 4.772 1.880 ( -3.723 0.000 0.780) 3.804 1.921 ( -3.807 0.000 -1.819) 4.219 2.026 ( -1.103 0.000 -0.972) 1.471 2.051 ( -0.079 0.000 -2.091) 2.092 2.232 ( -0.048 0.000 3.010) 3.010 2.285 ( 1.333 0.000 -1.605) 2.086 2.401 ( -0.044 0.000 3.361) 3.361 2.458 ( -0.138 0.000 -1.497) 1.503 2.613 ( -0.683 0.000 0.309) 0.749 2.629 ( 0.296 0.000 -1.151) 1.188 2.677 ( 3.222 0.000 -0.056) 3.223 2.679 ( 2.490 0.000 -0.079) 2.491 2.775 ( -0.679 0.000 1.231) 1.406 2.780 ( 0.248 0.000 0.683) 0.727 2.948 ( 3.456 0.000 1.302) 3.693 2.960 ( 2.634 0.000 0.682) 2.721 3.193 ( -3.157 0.000 0.489) 3.195 3.230 ( -3.520 0.000 -2.224) 4.163 3.482 ( 0.269 0.000 0.263) 0.377 3.490 ( -0.104 0.000 -0.506) 0.516 3.884 ( 2.550 0.000 1.891) 3.175 3.934 ( 1.274 0.000 -1.987) 2.360 4.201 ( 3.452 0.000 2.407) 4.208 4.254 ( 5.663 0.000 -1.452) 5.846 4.294 ( 9.009 0.000 0.734) 9.039 4.328 ( 3.002 0.000 -2.411) 3.850 4.499 ( 0.508 0.000 0.869) 1.007 4.513 ( 0.655 0.000 -0.202) 0.685 4.679 ( -2.662 0.000 0.593) 2.727 4.690 ( -2.016 0.000 0.248) 2.032 4.707 ( 0.604 0.000 -0.003) 0.604 4.729 ( 0.260 0.000 -1.340) 1.365 4.838 ( 2.660 0.000 1.901) 3.270 4.863 ( 2.651 0.000 -0.300) 2.668 4.931 ( 4.611 0.000 0.670) 4.660 4.960 ( 2.248 0.000 -1.214) 2.555 5.082 ( 2.125 0.000 1.365) 2.525 5.118 ( 1.938 0.000 -1.847) 2.677 5.157 ( -3.298 0.000 0.553) 3.344 5.166 ( -3.478 0.000 -0.195) 3.483 5.345 ( -2.026 0.000 -0.249) 2.041 5.353 ( -2.828 0.000 -1.163) 3.058 5.450 ( -3.034 0.000 2.086) 3.682 5.488 ( -3.595 0.000 -1.105) 3.761 5.621 ( 0.057 0.000 0.376) 0.381 5.634 ( -0.438 0.000 -0.606) 0.747 5.953 ( 1.050 0.000 2.368) 2.590 6.005 ( -1.379 0.000 -1.970) 2.405 6.579 ( -0.009 0.000 0.202) 0.202 6.584 ( -0.329 0.000 -0.203) 0.386 ======================= Grid point 71 (28/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.481 0.000 -0.006) 0.481 0.955 ( 0.481 0.000 -0.006) 0.481 1.190 ( -0.223 0.000 0.672) 0.708 1.190 ( 0.223 0.000 0.672) 0.708 1.290 ( -1.968 0.000 0.182) 1.976 1.290 ( 1.968 0.000 0.182) 1.976 1.494 ( -1.054 0.000 0.606) 1.216 1.494 ( 1.054 0.000 0.606) 1.216 1.528 ( -2.623 0.000 -1.867) 3.219 1.528 ( 2.623 0.000 -1.867) 3.219 1.580 ( -2.041 0.000 0.587) 2.124 1.580 ( 2.041 0.000 0.587) 2.124 1.636 ( -0.236 0.000 -1.095) 1.121 1.636 ( 0.236 0.000 -1.095) 1.121 1.769 ( -0.375 0.000 1.553) 1.597 1.769 ( 0.375 0.000 1.553) 1.597 1.854 ( -1.816 0.000 -2.372) 2.988 1.854 ( 1.816 0.000 -2.372) 2.988 2.039 ( -1.405 0.000 -1.306) 1.918 2.039 ( 1.405 0.000 -1.306) 1.918 2.254 ( -1.458 0.000 1.901) 2.396 2.254 ( 1.458 0.000 1.901) 2.396 2.435 ( -2.177 0.000 0.467) 2.227 2.435 ( 2.177 0.000 0.467) 2.227 2.603 ( -0.363 0.000 -0.529) 0.641 2.603 ( 0.363 0.000 -0.529) 0.641 2.707 ( -0.086 0.000 -0.493) 0.500 2.707 ( 0.086 0.000 -0.493) 0.500 2.780 ( -0.274 0.000 0.864) 0.907 2.780 ( 0.274 0.000 0.864) 0.907 2.984 ( -0.059 0.000 1.992) 1.992 2.984 ( 0.059 0.000 1.992) 1.992 3.179 ( -1.262 0.000 -1.351) 1.849 3.179 ( 1.262 0.000 -1.352) 1.849 3.486 ( -0.051 0.000 -0.201) 0.207 3.486 ( 0.051 0.000 -0.201) 0.207 3.931 ( -1.242 0.000 0.796) 1.475 3.931 ( 1.242 0.000 0.796) 1.475 4.259 ( -2.056 0.000 -1.085) 2.325 4.259 ( 2.057 0.000 -1.085) 2.325 4.440 ( -1.265 0.000 -0.016) 1.265 4.440 ( 1.265 0.000 -0.016) 1.265 4.492 ( -2.449 0.000 0.134) 2.453 4.492 ( 2.449 0.000 0.134) 2.453 4.615 ( -0.720 0.000 0.103) 0.727 4.615 ( 0.720 0.000 0.103) 0.727 4.734 ( -0.484 0.000 -0.492) 0.690 4.734 ( 0.484 0.000 -0.492) 0.690 4.881 ( -1.084 0.000 0.712) 1.297 4.881 ( 1.085 0.000 0.712) 1.297 5.035 ( -0.533 0.000 0.074) 0.538 5.035 ( 0.534 0.000 0.074) 0.539 5.078 ( -1.321 0.000 0.421) 1.386 5.078 ( 1.321 0.000 0.421) 1.386 5.138 ( -1.256 0.000 -0.181) 1.269 5.138 ( 1.256 0.000 -0.181) 1.269 5.308 ( -0.176 0.000 -0.194) 0.262 5.308 ( 0.176 0.000 -0.194) 0.262 5.434 ( -1.137 0.000 -0.227) 1.160 5.434 ( 1.137 0.000 -0.227) 1.160 5.626 ( -0.350 0.000 0.006) 0.350 5.626 ( 0.350 0.000 0.006) 0.350 5.977 ( -1.341 0.000 -0.003) 1.341 5.977 ( 1.341 0.000 -0.003) 1.341 6.580 ( -0.098 0.000 0.007) 0.099 6.580 ( 0.098 0.000 0.007) 0.099 ======================= Grid point 78 (29/42) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 5.277 7.421) 9.106 0.476 ( 0.000 1.844 -0.225) 1.858 0.543 ( 0.000 10.693 11.100) 15.413 0.739 ( 0.000 2.467 -2.233) 3.328 0.781 ( 0.000 4.641 -8.963) 10.093 0.829 ( 0.000 1.263 -4.656) 4.825 0.916 ( 0.000 14.649 6.154) 15.889 1.056 ( 0.000 3.702 -2.499) 4.467 1.122 ( 0.000 -1.733 1.265) 2.146 1.151 ( 0.000 -0.928 -1.319) 1.613 1.260 ( 0.000 -3.573 0.958) 3.699 1.283 ( 0.000 -1.900 2.298) 2.982 1.334 ( 0.000 -0.249 -2.099) 2.114 1.390 ( 0.000 -1.572 -6.968) 7.143 1.459 ( 0.000 0.937 0.627) 1.127 1.470 ( 0.000 0.879 -0.275) 0.921 1.523 ( 0.000 2.537 3.748) 4.526 1.603 ( 0.000 6.112 -3.522) 7.054 1.753 ( 0.000 -1.397 2.687) 3.028 1.822 ( 0.000 -1.407 -3.348) 3.631 1.842 ( 0.000 0.228 2.025) 2.038 1.887 ( 0.000 0.050 -1.672) 1.673 2.063 ( 0.000 3.434 2.924) 4.511 2.095 ( 0.000 2.725 0.163) 2.730 2.299 ( 0.000 -2.433 0.342) 2.457 2.308 ( 0.000 -2.109 -0.344) 2.137 2.335 ( 0.000 -5.179 4.773) 7.043 2.436 ( 0.000 -3.634 -3.419) 4.989 2.488 ( 0.000 0.012 0.726) 0.726 2.546 ( 0.000 1.615 -2.870) 3.293 3.009 ( 0.000 -4.296 2.150) 4.804 3.040 ( 0.000 -6.432 0.140) 6.433 3.253 ( 0.000 -8.179 2.067) 8.436 3.286 ( 0.000 -6.596 0.018) 6.596 3.487 ( 0.000 1.470 1.738) 2.276 3.529 ( 0.000 1.289 -1.691) 2.126 3.665 ( 0.000 2.132 2.028) 2.942 3.721 ( 0.000 1.265 -2.541) 2.838 3.982 ( 0.000 8.164 2.634) 8.578 4.028 ( 0.000 5.822 -0.890) 5.889 4.318 ( 0.000 0.244 0.616) 0.662 4.334 ( 0.000 0.614 -0.691) 0.925 4.377 ( 0.000 1.394 1.629) 2.144 4.431 ( 0.000 -0.241 -1.889) 1.904 4.661 ( 0.000 -0.551 0.342) 0.648 4.691 ( 0.000 0.122 -1.834) 1.838 4.733 ( 0.000 -0.580 0.255) 0.634 4.740 ( 0.000 -0.871 -0.321) 0.928 4.772 ( 0.000 0.659 1.079) 1.264 4.847 ( 0.000 3.289 -5.084) 6.055 4.869 ( 0.000 -0.136 0.468) 0.487 4.874 ( 0.000 -1.339 2.329) 2.687 4.879 ( 0.000 -0.576 -0.319) 0.658 4.969 ( 0.000 -0.977 -5.550) 5.635 5.026 ( 0.000 1.243 0.579) 1.371 5.041 ( 0.000 0.746 -0.639) 0.982 5.292 ( 0.000 0.753 2.559) 2.667 5.345 ( 0.000 0.614 -1.762) 1.866 5.497 ( 0.000 -3.524 4.834) 5.982 5.588 ( 0.000 -1.809 -4.443) 4.797 5.830 ( 0.000 1.385 2.966) 3.273 5.872 ( 0.000 0.147 -0.764) 0.778 6.111 ( 0.000 -4.612 7.681) 8.959 6.239 ( 0.000 -1.324 -4.126) 4.333 6.653 ( 0.000 -0.981 2.484) 2.671 6.705 ( 0.000 -1.207 -1.941) 2.286 ======================= Grid point 79 (30/42) ======================= q-point: ( 0.08 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 6.529 5.005 3.613) 8.985 0.507 ( 5.907 5.100 1.086) 7.879 0.586 ( 4.880 3.487 3.948) 7.181 0.724 ( 1.958 4.995 -5.910) 7.982 0.840 ( 3.485 2.165 -4.213) 5.881 0.875 ( 3.117 3.866 -6.158) 7.911 1.055 ( 7.173 1.799 4.815) 8.824 1.091 ( 6.124 3.097 1.750) 7.082 1.196 ( 5.415 0.174 1.419) 5.600 1.216 ( 5.268 -0.981 -0.466) 5.379 1.286 ( 5.510 -0.822 4.230) 6.995 1.355 ( 4.948 -0.190 3.153) 5.870 1.378 ( 1.789 -3.118 -1.769) 4.006 1.430 ( 7.160 -1.114 -1.210) 7.347 1.499 ( 2.003 1.641 -1.180) 2.846 1.550 ( 3.743 2.273 -3.813) 5.806 1.611 ( 6.816 2.768 0.537) 7.377 1.657 ( 10.054 2.749 -3.407) 10.966 1.763 ( 3.811 -2.037 3.023) 5.274 1.837 ( 2.649 -0.646 -3.912) 4.768 1.982 ( 9.411 1.260 1.585) 9.626 2.006 ( 8.593 1.065 -0.359) 8.666 2.068 ( 2.476 2.689 2.591) 4.481 2.106 ( 2.287 1.939 -0.569) 3.052 2.239 ( -3.653 -3.115 2.489) 5.408 2.286 ( -0.912 -0.704 -1.901) 2.223 2.334 ( -1.175 -2.757 1.932) 3.566 2.417 ( -2.727 -0.206 -4.063) 4.898 2.522 ( 2.484 1.112 1.888) 3.313 2.566 ( 2.648 -0.041 -1.666) 3.129 2.974 ( -2.991 -2.268 1.820) 4.172 2.995 ( -3.003 -3.130 0.241) 4.344 3.229 ( -1.376 -8.587 1.705) 8.862 3.251 ( -1.699 -7.557 0.052) 7.746 3.602 ( 2.632 -1.153 0.712) 2.960 3.611 ( 7.871 -0.684 -0.094) 7.902 3.642 ( 2.393 2.321 0.708) 3.408 3.675 ( -2.695 0.756 -1.821) 3.339 3.939 ( -2.622 7.404 1.824) 8.064 3.978 ( -2.779 7.157 -1.317) 7.790 4.332 ( -0.781 1.051 2.099) 2.474 4.376 ( -1.204 0.631 -1.590) 2.092 4.483 ( 8.289 -0.074 1.116) 8.364 4.520 ( 7.122 -1.419 -1.462) 7.407 4.614 ( -3.965 -0.211 0.667) 4.026 4.643 ( -3.321 -0.171 -1.648) 3.711 4.691 ( -2.636 -0.213 0.242) 2.655 4.729 ( 0.022 -1.934 -2.230) 2.952 4.797 ( 0.028 0.125 -0.056) 0.139 4.810 ( -0.732 0.377 -0.873) 1.200 4.871 ( 1.855 0.240 1.694) 2.523 4.901 ( 1.229 -0.493 -0.551) 1.435 4.949 ( 4.120 0.576 -1.072) 4.296 4.974 ( 2.291 1.146 -2.443) 3.540 5.107 ( 5.330 -0.064 -0.015) 5.330 5.127 ( 5.511 -0.892 -2.366) 6.063 5.290 ( -0.097 1.148 1.748) 2.094 5.332 ( -1.303 0.990 -1.652) 2.326 5.495 ( 0.036 -4.583 4.601) 6.494 5.586 ( -0.195 -2.123 -4.510) 4.988 5.803 ( -2.356 0.563 2.170) 3.252 5.834 ( -3.446 -0.140 -0.637) 3.507 6.063 ( -3.783 -2.881 8.416) 9.666 6.205 ( -2.978 -0.832 -4.452) 5.421 6.638 ( -1.267 -0.637 2.192) 2.611 6.685 ( -1.721 -0.994 -1.680) 2.602 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 10.066 1.774 -1.142) 10.285 0.632 ( 7.348 2.349 -3.661) 8.539 0.764 ( 10.575 0.619 2.462) 10.875 0.848 ( 8.430 3.184 -2.821) 9.443 0.947 ( 7.999 1.428 -0.483) 8.140 0.992 ( 7.709 3.280 -2.138) 8.646 1.121 ( 3.651 -0.755 1.836) 4.156 1.171 ( 1.493 -0.509 -1.400) 2.109 1.261 ( 2.246 -3.514 2.394) 4.809 1.328 ( 0.945 -0.350 -1.987) 2.228 1.410 ( 3.795 -0.912 0.781) 3.981 1.425 ( 3.683 0.283 -0.001) 3.694 1.508 ( 3.483 -1.503 2.678) 4.643 1.559 ( 6.052 -1.860 -0.683) 6.368 1.597 ( 10.818 1.284 4.229) 11.686 1.679 ( 4.973 1.102 -1.113) 5.214 1.746 ( 8.293 3.670 3.037) 9.564 1.863 ( 7.772 1.283 -2.120) 8.158 1.910 ( 8.538 -1.385 -0.254) 8.653 1.958 ( 9.260 1.520 -5.119) 10.689 2.104 ( 4.761 -1.059 1.769) 5.188 2.127 ( 3.784 -1.467 -0.006) 4.059 2.192 ( 1.731 -0.359 1.540) 2.344 2.213 ( 2.727 -0.288 -0.172) 2.748 2.260 ( 8.948 2.390 1.628) 9.404 2.312 ( 6.200 2.416 0.038) 6.654 2.333 ( 5.265 -1.469 -1.222) 5.602 2.376 ( 0.230 2.451 -3.875) 4.591 2.579 ( 3.565 2.685 2.568) 5.150 2.625 ( 2.708 0.562 -1.505) 3.148 2.915 ( -2.510 0.695 1.258) 2.892 2.942 ( -2.243 1.012 -1.095) 2.694 3.227 ( 1.633 -8.712 1.465) 8.984 3.249 ( 1.765 -8.283 -0.335) 8.475 3.550 ( -2.969 -1.031 1.561) 3.510 3.585 ( -3.856 -1.002 -1.181) 4.156 3.783 ( 5.844 2.479 1.765) 6.589 3.822 ( 8.668 0.636 -1.440) 8.810 3.912 ( 0.515 4.581 0.947) 4.706 3.940 ( -0.049 4.605 -1.314) 4.789 4.300 ( -2.447 0.425 1.485) 2.893 4.326 ( -3.038 1.238 -0.701) 3.354 4.487 ( -4.610 -0.013 2.919) 5.456 4.562 ( -3.527 -0.522 -2.630) 4.430 4.578 ( 0.030 0.398 0.840) 0.930 4.617 ( 0.926 0.173 -2.289) 2.475 4.661 ( -0.714 -0.364 2.126) 2.272 4.728 ( -0.996 -1.405 -2.968) 3.431 4.820 ( 2.403 -0.934 0.545) 2.635 4.835 ( 2.472 -0.551 -0.510) 2.583 4.904 ( 0.337 1.573 0.099) 1.612 4.918 ( 0.839 -0.529 -0.975) 1.391 5.028 ( 3.581 1.160 -0.240) 3.772 5.039 ( 3.296 1.353 -1.179) 3.753 5.197 ( 2.150 -1.357 0.168) 2.548 5.210 ( 3.377 -1.600 -0.961) 3.859 5.292 ( -0.474 1.576 0.272) 1.668 5.303 ( 0.413 1.079 -0.550) 1.279 5.503 ( 0.658 -5.031 3.172) 5.983 5.580 ( -0.477 -2.106 -3.971) 4.520 5.745 ( -3.581 -0.985 0.653) 3.771 5.754 ( -3.417 -0.904 -0.016) 3.534 5.989 ( -3.107 -1.025 8.149) 8.782 6.136 ( -3.478 -0.172 -4.692) 5.843 6.612 ( -1.158 -0.238 1.562) 1.959 6.647 ( -1.750 -0.649 -1.360) 2.309 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 8.955 -0.370 0.229) 8.965 0.819 ( 8.970 -0.551 -2.097) 9.228 0.967 ( 7.765 -1.074 0.781) 7.877 1.011 ( 8.079 0.123 -2.634) 8.498 1.116 ( 5.738 0.481 1.288) 5.901 1.144 ( 7.706 1.182 -0.463) 7.810 1.215 ( 5.969 2.057 1.054) 6.401 1.248 ( 4.903 1.868 -2.239) 5.704 1.323 ( 4.751 -1.924 0.346) 5.137 1.353 ( 2.810 -1.691 -1.323) 3.536 1.422 ( 0.805 0.966 2.695) 2.974 1.483 ( 1.060 -0.936 -2.141) 2.565 1.565 ( 2.062 -2.059 3.455) 4.520 1.628 ( 1.591 -2.257 -1.723) 3.255 1.689 ( -0.106 -0.433 1.582) 1.643 1.732 ( 0.595 0.122 -1.795) 1.895 1.934 ( 3.319 -1.669 2.943) 4.739 1.987 ( 2.920 -1.275 -2.251) 3.901 2.041 ( 6.560 1.635 2.940) 7.372 2.112 ( 2.061 -1.980 -0.719) 2.947 2.148 ( 2.166 1.669 -0.452) 2.771 2.170 ( 1.011 1.000 -1.294) 1.923 2.250 ( 5.976 -0.181 3.154) 6.760 2.318 ( 8.542 -1.915 -1.347) 8.857 2.376 ( 4.441 0.026 1.141) 4.586 2.400 ( 3.229 1.489 -1.334) 3.798 2.513 ( 8.202 -0.057 -0.315) 8.208 2.534 ( 8.268 -0.292 -1.443) 8.398 2.687 ( 6.930 3.056 0.337) 7.581 2.694 ( 5.145 2.399 -0.166) 5.680 2.876 ( -1.223 2.654 0.981) 3.083 2.906 ( -1.035 3.103 -1.327) 3.530 3.292 ( 4.096 -4.419 1.117) 6.128 3.320 ( 4.585 -4.458 -1.150) 6.498 3.496 ( -2.893 -0.367 0.989) 3.079 3.514 ( -2.662 -0.844 -0.451) 2.829 3.841 ( 1.273 2.797 0.637) 3.139 3.856 ( -1.728 2.370 -0.510) 2.978 4.002 ( 5.479 0.803 0.642) 5.575 4.017 ( 5.486 1.344 -0.427) 5.664 4.234 ( -3.299 0.428 2.326) 4.059 4.287 ( -0.057 1.780 -2.043) 2.710 4.430 ( -0.575 -0.738 2.934) 3.080 4.509 ( -1.541 -0.648 -3.479) 3.860 4.591 ( 1.503 -0.166 1.085) 1.861 4.619 ( 0.254 -0.380 -1.231) 1.313 4.656 ( 0.557 -0.731 2.216) 2.399 4.706 ( -0.624 -0.359 -1.844) 1.980 4.821 ( -1.721 0.730 0.856) 2.056 4.846 ( -1.105 0.740 -1.169) 1.771 4.914 ( 0.986 -0.078 0.983) 1.394 4.946 ( 0.792 -1.156 -1.591) 2.120 5.078 ( 1.024 1.635 0.275) 1.949 5.090 ( 1.606 1.518 -0.881) 2.379 5.207 ( -0.518 -1.468 0.653) 1.688 5.232 ( -0.324 -0.578 -1.427) 1.574 5.317 ( 2.613 -0.120 1.053) 2.820 5.346 ( 2.463 0.346 -1.258) 2.787 5.510 ( -0.255 -4.110 2.201) 4.669 5.566 ( -0.909 -1.757 -2.732) 3.373 5.674 ( -2.902 -0.878 0.886) 3.159 5.695 ( -2.928 -1.405 -0.667) 3.316 5.944 ( -1.360 -0.363 6.733) 6.879 6.073 ( -2.619 -0.108 -4.320) 5.052 6.594 ( -0.510 0.201 0.959) 1.104 6.618 ( -1.105 -0.073 -0.960) 1.465 ======================= Grid point 82 (33/42) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 4.721 -1.783 0.304) 5.055 0.947 ( 3.003 -1.648 -0.571) 3.473 1.053 ( 3.376 -1.677 3.435) 5.099 1.155 ( 3.994 -0.848 -5.114) 6.544 1.228 ( 3.361 1.295 1.078) 3.759 1.253 ( 3.535 0.698 -0.814) 3.694 1.321 ( 6.047 0.315 0.704) 6.096 1.354 ( 5.599 0.943 -2.052) 6.038 1.409 ( 4.123 -0.210 1.837) 4.518 1.444 ( 3.828 -1.520 -0.276) 4.128 1.490 ( 3.613 -0.308 0.193) 3.632 1.518 ( 3.805 1.439 -1.937) 4.505 1.616 ( 3.876 -0.905 1.653) 4.310 1.645 ( 1.021 0.152 -0.315) 1.079 1.667 ( -1.215 -1.545 1.749) 2.631 1.716 ( -1.664 -0.707 -1.897) 2.620 1.912 ( -3.190 -2.353 2.946) 4.938 1.982 ( -2.573 -0.786 -2.824) 3.901 2.072 ( -0.640 -0.738 1.016) 1.409 2.104 ( -1.463 -0.281 -1.641) 2.216 2.194 ( 0.548 -0.958 0.361) 1.161 2.206 ( 0.918 -0.188 -0.489) 1.057 2.381 ( 3.271 -0.755 2.610) 4.252 2.422 ( 1.663 -1.248 -1.135) 2.368 2.464 ( 5.461 -2.817 2.494) 6.631 2.509 ( 5.648 -2.220 -0.771) 6.118 2.608 ( 2.204 -1.948 0.440) 2.974 2.638 ( 3.527 -0.148 -1.771) 3.950 2.766 ( 0.197 0.820 1.024) 1.327 2.793 ( 0.175 -0.120 -1.311) 1.328 2.901 ( 4.579 3.624 1.563) 6.046 2.929 ( 3.586 3.111 -0.807) 4.815 3.336 ( -1.552 2.671 0.775) 3.185 3.357 ( -1.828 3.674 -0.672) 4.159 3.470 ( 1.346 -0.174 0.434) 1.425 3.490 ( 0.836 0.175 -1.005) 1.319 3.842 ( 1.838 -0.788 1.546) 2.528 3.889 ( 3.335 -0.118 -2.348) 4.081 4.117 ( 6.315 2.820 0.878) 6.971 4.128 ( 5.348 2.892 -0.162) 6.082 4.206 ( 1.550 0.629 4.170) 4.493 4.305 ( 1.005 0.130 -4.041) 4.166 4.451 ( 2.163 -1.268 1.588) 2.968 4.496 ( 0.302 -0.626 -2.072) 2.186 4.637 ( 2.774 -0.839 0.793) 3.005 4.648 ( 2.289 -0.761 -0.097) 2.414 4.688 ( 2.204 -0.691 1.177) 2.592 4.717 ( 1.476 -0.191 -0.823) 1.701 4.802 ( 0.217 0.338 1.278) 1.339 4.832 ( -0.018 0.167 -1.146) 1.159 4.912 ( -0.897 -0.075 0.968) 1.322 4.943 ( -0.419 -0.749 -1.411) 1.651 5.079 ( -0.319 1.597 0.902) 1.862 5.106 ( 0.300 1.458 -1.489) 2.106 5.191 ( -1.141 -0.786 0.994) 1.705 5.220 ( -1.222 -0.086 -1.215) 1.725 5.351 ( 0.439 -0.860 0.506) 1.091 5.376 ( 0.128 -0.416 -1.627) 1.684 5.487 ( -1.940 -2.512 2.620) 4.115 5.540 ( -1.807 -1.463 -1.972) 3.049 5.624 ( -2.169 -0.893 0.683) 2.443 5.642 ( -1.883 -0.973 -0.811) 2.269 5.932 ( 0.101 -0.444 4.685) 4.707 6.029 ( -1.824 -0.444 -3.402) 3.886 6.590 ( -0.009 0.645 0.490) 0.810 6.602 ( -0.480 0.534 -0.530) 0.893 ======================= Grid point 83 (34/42) ======================= q-point: ( 0.42 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.545 -0.598 0.435) 0.918 0.969 ( -0.368 -0.732 -0.500) 0.960 1.118 ( 1.586 -3.862 1.804) 4.548 1.164 ( -2.017 -3.662 -1.882) 4.585 1.266 ( 2.150 2.340 1.524) 3.525 1.302 ( 1.735 0.999 -1.658) 2.599 1.450 ( 4.403 0.053 -0.094) 4.404 1.467 ( 4.142 -0.884 -0.662) 4.286 1.485 ( 3.126 0.586 -0.248) 3.190 1.504 ( 2.711 -1.488 -1.132) 3.293 1.535 ( 0.989 0.358 0.690) 1.258 1.567 ( 1.789 0.475 -1.712) 2.521 1.643 ( -0.509 -0.353 1.453) 1.580 1.660 ( -1.722 -0.123 0.161) 1.734 1.713 ( 3.366 -0.351 0.892) 3.500 1.729 ( 4.198 0.117 -0.338) 4.213 1.853 ( -1.820 -1.244 1.960) 2.950 1.915 ( -3.376 -0.024 -2.775) 4.371 2.060 ( -0.493 1.328 -0.508) 1.505 2.076 ( -0.559 0.553 -1.269) 1.493 2.169 ( -2.096 -4.223 2.157) 5.184 2.218 ( -0.136 -4.194 -2.086) 4.686 2.382 ( -1.064 -2.664 2.282) 3.665 2.424 ( -0.885 -3.276 -1.560) 3.735 2.558 ( 2.666 -3.725 1.722) 4.894 2.581 ( 1.667 -2.333 -0.162) 2.872 2.640 ( 1.486 -2.152 1.643) 3.088 2.683 ( 0.533 0.054 -1.671) 1.755 2.735 ( -2.051 -2.018 0.932) 3.025 2.753 ( -2.703 -2.501 -0.530) 3.720 2.974 ( 2.520 1.574 1.708) 3.427 3.002 ( 2.323 2.428 -0.557) 3.406 3.287 ( -1.439 6.077 0.654) 6.279 3.310 ( -2.045 6.538 -1.164) 6.949 3.496 ( 0.823 1.754 0.418) 1.982 3.515 ( 0.709 1.800 -0.770) 2.082 3.914 ( 4.164 2.014 1.905) 5.002 3.964 ( 2.990 1.726 -1.979) 3.980 4.181 ( 2.008 -1.061 2.406) 3.309 4.239 ( 2.491 -0.962 -2.095) 3.394 4.329 ( 8.379 2.761 0.530) 8.838 4.351 ( 5.659 1.686 -1.480) 6.087 4.494 ( 1.445 -0.289 0.961) 1.759 4.517 ( 1.187 0.260 -0.787) 1.448 4.669 ( -1.853 -0.604 0.727) 2.080 4.687 ( -0.478 -0.898 -0.633) 1.198 4.698 ( 0.037 -0.263 1.115) 1.146 4.727 ( -0.343 -0.180 -1.127) 1.191 4.830 ( 2.153 -0.623 1.682) 2.803 4.855 ( 2.072 -0.659 -0.537) 2.239 4.933 ( 4.039 -0.025 0.586) 4.081 4.953 ( 2.043 -0.511 -0.641) 2.202 5.087 ( 1.057 0.453 1.268) 1.711 5.116 ( 0.474 0.031 -1.298) 1.382 5.152 ( -2.342 -0.168 0.475) 2.396 5.172 ( -3.507 -0.011 -1.023) 3.654 5.334 ( -1.875 -0.797 0.274) 2.056 5.348 ( -2.486 -0.573 -0.846) 2.688 5.449 ( -1.291 0.171 1.821) 2.239 5.490 ( -2.798 0.039 -1.468) 3.160 5.596 ( -0.530 -1.938 0.653) 2.113 5.614 ( -1.055 -1.668 -0.775) 2.120 5.943 ( 0.909 -0.696 2.315) 2.583 5.995 ( -1.515 -0.746 -1.983) 2.605 6.592 ( 0.132 0.951 0.195) 0.980 6.596 ( -0.158 0.936 -0.196) 0.969 ======================= Grid point 84 (35/42) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -0.000 0.114 0.041) 0.121 0.955 ( 0.000 0.134 0.038) 0.139 1.127 ( -0.000 -4.297 -0.187) 4.302 1.131 ( 0.000 -4.753 -0.477) 4.777 1.310 ( -0.001 1.137 0.312) 1.179 1.310 ( 0.001 1.288 0.360) 1.337 1.486 ( 0.000 -0.259 0.445) 0.515 1.498 ( 0.000 -0.129 0.185) 0.225 1.522 ( -0.000 -0.488 -1.572) 1.646 1.526 ( 0.000 -1.709 -1.361) 2.185 1.575 ( 0.000 0.495 0.958) 1.078 1.588 ( 0.000 1.141 0.389) 1.206 1.629 ( 0.000 -0.007 -0.481) 0.481 1.641 ( 0.000 -0.307 -1.283) 1.319 1.748 ( 0.000 -0.567 2.260) 2.330 1.774 ( 0.000 -0.370 0.609) 0.713 1.853 ( 0.000 0.271 -1.218) 1.248 1.863 ( 0.000 0.342 -1.850) 1.881 2.060 ( 0.000 1.430 -0.231) 1.448 2.074 ( 0.000 2.991 -1.589) 3.387 2.149 ( 0.000 -6.544 1.987) 6.839 2.197 ( 0.000 -6.306 -1.319) 6.442 2.385 ( 0.000 -4.578 0.966) 4.679 2.400 ( 0.000 -2.824 0.064) 2.825 2.584 ( 0.000 -0.867 0.813) 1.189 2.591 ( 0.000 -2.211 0.246) 2.225 2.664 ( 0.000 -3.400 0.340) 3.417 2.676 ( 0.000 -1.330 -0.338) 1.372 2.710 ( 0.000 -3.425 0.587) 3.475 2.721 ( 0.000 -3.920 0.019) 3.920 3.008 ( 0.000 1.575 0.768) 1.752 3.016 ( 0.000 1.536 0.340) 1.574 3.280 ( 0.000 7.289 -0.175) 7.291 3.285 ( 0.000 7.502 -0.443) 7.515 3.504 ( 0.000 1.948 0.289) 1.969 3.520 ( 0.000 2.292 -0.618) 2.374 3.971 ( 0.000 3.361 1.159) 3.556 3.986 ( 0.000 3.379 0.420) 3.405 4.224 ( 0.000 -2.156 -0.779) 2.292 4.233 ( -0.000 -2.390 -1.228) 2.687 4.463 ( 0.000 2.078 0.173) 2.085 4.472 ( 0.000 2.217 -0.272) 2.233 4.500 ( 0.000 0.977 0.056) 0.979 4.507 ( -0.000 1.179 -0.159) 1.189 4.615 ( -0.000 0.295 0.266) 0.397 4.620 ( 0.000 0.172 -0.018) 0.172 4.722 ( 0.000 -0.883 0.015) 0.883 4.727 ( 0.000 -0.710 -0.254) 0.754 4.866 ( 0.000 -1.305 0.642) 1.455 4.868 ( -0.000 -1.207 0.480) 1.299 5.017 ( 0.000 -1.280 0.489) 1.370 5.021 ( -0.000 -0.849 0.379) 0.929 5.068 ( -0.000 -0.507 0.205) 0.547 5.086 ( 0.000 0.128 -0.618) 0.631 5.134 ( 0.000 -0.236 0.027) 0.238 5.138 ( 0.000 -0.245 -0.217) 0.327 5.307 ( 0.000 0.123 0.082) 0.148 5.312 ( 0.000 0.180 -0.152) 0.236 5.442 ( -0.000 0.816 -0.070) 0.819 5.450 ( 0.000 1.006 -0.511) 1.128 5.597 ( 0.000 -2.368 0.075) 2.369 5.598 ( -0.000 -2.273 -0.017) 2.273 5.966 ( -0.000 -0.836 -0.030) 0.836 5.966 ( 0.000 -0.835 -0.040) 0.836 6.594 ( -0.000 1.061 0.023) 1.061 6.594 ( 0.000 1.065 0.001) 1.065 ======================= Grid point 91 (36/42) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.000 3.059 -1.256) 3.307 0.497 ( 0.000 0.205 -2.547) 2.555 0.768 ( 0.000 8.265 4.881) 9.599 0.782 ( 0.000 3.376 -2.624) 4.276 0.838 ( 0.000 -0.223 -4.715) 4.720 0.880 ( 0.000 3.309 -4.336) 5.454 1.018 ( 0.000 -0.712 2.023) 2.145 1.054 ( 0.000 -3.933 2.853) 4.859 1.106 ( 0.000 -6.306 -5.188) 8.166 1.123 ( 0.000 -1.262 -2.808) 3.078 1.256 ( 0.000 -0.494 2.426) 2.476 1.324 ( 0.000 -0.369 -3.409) 3.429 1.355 ( 0.000 11.298 5.841) 12.718 1.424 ( 0.000 3.188 0.812) 3.290 1.474 ( 0.000 0.366 1.139) 1.196 1.491 ( 0.000 0.673 -0.405) 0.785 1.576 ( 0.000 2.166 4.460) 4.958 1.705 ( 0.000 2.082 -5.255) 5.652 1.793 ( 0.000 4.797 1.381) 4.992 1.847 ( 0.000 0.134 1.885) 1.890 1.847 ( 0.000 3.036 -4.108) 5.108 1.886 ( 0.000 -0.088 -1.396) 1.399 2.092 ( 0.000 -3.601 3.353) 4.920 2.118 ( 0.000 0.023 1.048) 1.048 2.208 ( 0.000 -2.307 3.151) 3.905 2.251 ( 0.000 -1.475 0.585) 1.587 2.265 ( 0.000 -1.279 -0.617) 1.420 2.301 ( 0.000 -7.205 -3.696) 8.098 2.542 ( 0.000 3.757 0.488) 3.789 2.583 ( 0.000 0.807 -2.686) 2.805 2.871 ( 0.000 -5.991 0.400) 6.004 2.886 ( 0.000 -5.471 -0.877) 5.541 3.117 ( 0.000 -3.224 5.460) 6.341 3.177 ( 0.000 -2.815 0.599) 2.878 3.516 ( 0.000 0.867 1.590) 1.811 3.554 ( 0.000 0.771 -1.562) 1.742 3.734 ( 0.000 2.672 0.963) 2.840 3.758 ( 0.000 0.994 -0.929) 1.360 4.090 ( 0.000 2.122 0.889) 2.301 4.121 ( 0.000 2.416 -1.461) 2.823 4.323 ( 0.000 0.151 0.905) 0.918 4.347 ( 0.000 0.372 -0.996) 1.063 4.406 ( 0.000 1.026 1.571) 1.876 4.434 ( 0.000 0.105 -0.170) 0.200 4.668 ( 0.000 1.129 -0.353) 1.183 4.690 ( 0.000 -0.060 -1.483) 1.484 4.721 ( 0.000 -0.358 0.056) 0.363 4.722 ( 0.000 -0.518 -0.037) 0.520 4.757 ( 0.000 -1.416 4.305) 4.532 4.847 ( 0.000 -1.032 0.909) 1.376 4.868 ( 0.000 -0.030 0.123) 0.127 4.869 ( 0.000 -0.255 -0.010) 0.255 4.894 ( 0.000 1.120 -1.765) 2.090 4.947 ( 0.000 -0.699 -6.835) 6.871 5.049 ( 0.000 0.710 0.165) 0.729 5.054 ( 0.000 0.338 -0.251) 0.421 5.285 ( 0.000 -1.040 2.847) 3.031 5.334 ( 0.000 -0.494 -1.536) 1.614 5.474 ( 0.000 0.294 2.877) 2.892 5.558 ( 0.000 -0.703 -4.578) 4.632 5.863 ( 0.000 1.166 0.413) 1.237 5.874 ( 0.000 -0.012 -0.459) 0.459 6.058 ( 0.000 -0.890 8.328) 8.376 6.217 ( 0.000 -0.521 -5.308) 5.334 6.640 ( 0.000 -0.316 1.802) 1.829 6.681 ( 0.000 -0.733 -1.555) 1.719 ======================= Grid point 92 (37/42) ======================= q-point: ( 0.08 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 6.397 2.362 -0.767) 6.862 0.541 ( 4.648 -0.052 -2.037) 5.075 0.743 ( 0.140 6.908 0.921) 6.970 0.814 ( 1.778 0.770 -1.887) 2.705 0.877 ( 2.975 4.220 -0.081) 5.164 0.951 ( 3.614 0.588 -2.040) 4.192 1.027 ( 2.728 0.903 0.137) 2.877 1.076 ( 4.454 -4.695 -0.893) 6.533 1.158 ( 6.238 -3.424 0.083) 7.117 1.219 ( 4.712 -0.620 -2.871) 5.552 1.279 ( 2.130 -0.277 0.755) 2.277 1.319 ( 1.171 -0.840 -2.822) 3.169 1.428 ( 3.897 1.881 4.117) 5.972 1.479 ( 5.507 3.937 0.144) 6.771 1.547 ( 5.397 3.404 1.442) 6.542 1.575 ( 5.262 0.372 0.046) 5.276 1.671 ( 4.201 2.900 1.993) 5.480 1.709 ( 8.901 0.772 -1.059) 8.997 1.769 ( 2.213 3.069 1.472) 4.060 1.837 ( 3.776 0.099 -4.428) 5.820 1.984 ( 4.295 -1.987 2.202) 5.219 2.018 ( 6.337 -0.126 -1.145) 6.441 2.115 ( 3.408 1.025 1.339) 3.802 2.126 ( 5.478 -1.029 0.928) 5.651 2.176 ( 0.249 1.253 2.436) 2.751 2.245 ( 0.055 -2.056 -2.117) 2.952 2.327 ( 3.198 0.588 0.613) 3.309 2.373 ( 3.538 -3.779 -2.498) 5.748 2.559 ( 1.712 1.788 0.103) 2.477 2.580 ( 1.326 1.768 -1.206) 2.518 2.868 ( 0.153 -5.534 0.541) 5.563 2.882 ( 0.179 -5.228 -0.596) 5.265 3.090 ( -1.734 -2.964 4.560) 5.708 3.144 ( -2.547 -2.178 0.085) 3.353 3.601 ( 5.684 0.299 0.034) 5.692 3.608 ( 2.934 0.421 -0.508) 3.007 3.686 ( -1.114 1.187 0.900) 1.860 3.705 ( -3.169 1.016 -0.662) 3.393 4.054 ( -2.508 3.109 0.727) 4.060 4.076 ( -2.815 1.701 -0.974) 3.430 4.360 ( -1.156 1.042 2.005) 2.539 4.396 ( -0.206 1.059 -0.502) 1.190 4.485 ( 7.993 0.273 0.660) 8.025 4.498 ( 8.009 -0.872 -0.084) 8.057 4.610 ( -4.794 0.191 0.560) 4.830 4.637 ( -3.332 -0.316 -2.086) 3.944 4.683 ( -2.313 -0.382 -0.631) 2.427 4.689 ( -1.772 -1.392 -1.176) 2.542 4.803 ( -0.516 0.343 0.892) 1.086 4.813 ( -1.936 -0.099 0.650) 2.045 4.872 ( 3.434 0.032 0.685) 3.502 4.888 ( 2.129 -0.585 -0.218) 2.218 4.960 ( 4.215 0.343 -0.389) 4.247 4.989 ( 3.412 0.263 -2.931) 4.506 5.109 ( 4.438 0.147 -0.094) 4.442 5.118 ( 4.323 -0.078 -1.115) 4.466 5.294 ( 1.005 -0.790 2.040) 2.407 5.329 ( -0.334 -0.389 -0.945) 1.075 5.444 ( -2.632 -0.410 3.724) 4.579 5.544 ( -1.121 -1.144 -5.116) 5.361 5.822 ( -3.745 0.833 0.349) 3.852 5.832 ( -3.902 -0.177 -0.593) 3.951 6.028 ( -2.542 -0.660 8.630) 9.021 6.191 ( -2.375 -0.342 -5.446) 5.952 6.628 ( -1.021 -0.266 1.575) 1.895 6.664 ( -1.438 -0.639 -1.388) 2.098 ======================= Grid point 93 (38/42) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 7.437 2.291 -0.738) 7.817 0.671 ( 7.196 0.543 -1.775) 7.432 0.799 ( 5.996 2.962 2.728) 7.223 0.881 ( 4.660 -0.848 -3.339) 5.795 0.973 ( 7.381 0.704 2.535) 7.835 1.033 ( 5.678 0.403 -1.358) 5.852 1.123 ( 5.852 1.697 0.895) 6.159 1.195 ( 5.160 1.255 -2.428) 5.839 1.237 ( 1.543 1.985 1.553) 2.955 1.297 ( 3.335 -2.984 -1.028) 4.592 1.347 ( 4.080 -1.876 -0.421) 4.510 1.391 ( 3.587 -3.942 -3.372) 6.307 1.489 ( 2.331 -0.727 0.719) 2.545 1.511 ( 0.739 -0.428 -1.021) 1.331 1.665 ( 5.049 2.170 1.580) 5.718 1.685 ( 4.181 -0.100 -0.283) 4.192 1.816 ( 6.827 1.345 3.537) 7.806 1.883 ( 6.906 1.339 -1.877) 7.280 1.920 ( 9.391 3.160 2.367) 10.187 1.983 ( 8.766 -0.787 -1.367) 8.906 2.058 ( 4.287 -3.581 1.864) 5.888 2.088 ( 5.305 -0.554 -1.163) 5.459 2.186 ( 0.807 0.020 1.773) 1.948 2.226 ( 4.033 1.033 -1.226) 4.340 2.293 ( 7.947 1.159 2.039) 8.286 2.322 ( 4.953 0.962 -0.676) 5.091 2.389 ( 5.334 2.970 -1.155) 6.213 2.425 ( 3.482 0.069 -3.571) 4.988 2.618 ( 4.449 0.607 1.864) 4.862 2.650 ( 4.039 2.417 -0.704) 4.759 2.902 ( 3.353 -2.408 0.730) 4.192 2.925 ( 4.118 -2.153 -1.228) 4.807 3.079 ( 1.408 -3.228 2.628) 4.394 3.109 ( 0.420 -3.159 0.120) 3.189 3.547 ( -3.775 0.285 1.001) 3.916 3.576 ( -4.934 -0.060 -1.349) 5.116 3.802 ( 7.592 0.049 0.471) 7.606 3.810 ( 8.719 -0.773 -0.158) 8.754 4.005 ( -1.895 2.900 0.711) 3.537 4.020 ( -2.740 1.723 -0.403) 3.262 4.309 ( -3.360 0.288 2.717) 4.330 4.369 ( -1.921 2.005 -1.740) 3.277 4.488 ( -4.421 0.554 1.495) 4.700 4.532 ( -3.470 -2.133 -1.683) 4.407 4.596 ( -0.878 0.876 0.120) 1.246 4.622 ( -0.059 0.069 -1.761) 1.763 4.659 ( -0.514 0.335 0.874) 1.068 4.691 ( 1.739 -1.690 -1.924) 3.096 4.807 ( 2.106 -0.374 0.598) 2.221 4.823 ( 4.075 -0.319 -0.762) 4.158 4.912 ( -0.297 0.186 0.975) 1.036 4.936 ( 1.061 0.762 -0.891) 1.581 5.047 ( 4.131 0.426 -0.064) 4.153 5.062 ( 3.382 0.625 -1.088) 3.607 5.173 ( 1.068 -0.657 0.364) 1.306 5.185 ( 2.364 -0.602 -0.812) 2.571 5.319 ( 0.476 0.607 0.297) 0.826 5.321 ( 0.060 0.626 0.009) 0.629 5.408 ( 0.381 -2.795 5.107) 5.835 5.528 ( -0.120 -1.798 -5.435) 5.726 5.733 ( -4.505 -0.116 0.134) 4.508 5.739 ( -4.504 -0.493 -0.326) 4.542 5.975 ( -2.358 -0.301 8.119) 8.459 6.132 ( -3.167 -0.101 -5.303) 6.178 6.607 ( -0.801 -0.111 1.090) 1.357 6.634 ( -1.286 -0.424 -1.087) 1.736 ======================= Grid point 94 (39/42) ======================= q-point: ( 0.25 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 6.642 0.897 0.057) 6.702 0.812 ( 6.352 -0.326 -1.447) 6.523 0.942 ( 6.107 -0.868 3.279) 6.986 1.014 ( 7.888 0.394 -2.900) 8.414 1.140 ( 7.355 1.186 0.781) 7.491 1.171 ( 7.391 1.088 -0.807) 7.514 1.225 ( 4.992 -1.097 2.591) 5.731 1.285 ( 3.319 -0.069 0.905) 3.440 1.305 ( 3.744 1.791 -2.476) 4.833 1.335 ( 2.508 0.088 -2.680) 3.671 1.417 ( 3.729 -1.420 0.549) 4.027 1.450 ( 3.515 -1.128 -1.451) 3.967 1.531 ( 1.840 -1.200 0.913) 2.379 1.553 ( 2.264 -2.965 -1.065) 3.880 1.708 ( -0.910 1.179 1.273) 1.959 1.735 ( 1.232 0.104 -0.827) 1.488 1.890 ( 1.411 -1.581 3.081) 3.740 1.961 ( 0.818 -0.031 -3.162) 3.266 2.057 ( 2.805 -1.216 0.796) 3.159 2.074 ( 0.413 -0.300 -0.303) 0.593 2.176 ( 3.754 -0.036 1.077) 3.905 2.195 ( 2.217 0.825 -0.349) 2.391 2.265 ( 8.364 1.339 3.261) 9.076 2.310 ( 6.986 1.296 -0.640) 7.133 2.380 ( 2.230 0.064 0.759) 2.356 2.410 ( 1.584 -0.694 -1.375) 2.209 2.524 ( 5.265 0.029 -0.868) 5.336 2.527 ( 5.990 0.294 -1.152) 6.107 2.724 ( 5.864 0.960 1.000) 6.025 2.748 ( 5.479 1.656 -1.047) 5.819 2.944 ( -0.171 2.730 1.032) 2.924 2.963 ( -0.766 1.335 -0.486) 1.614 3.208 ( 10.793 -2.569 1.338) 11.175 3.237 ( 11.317 -2.493 -1.039) 11.635 3.484 ( -3.610 -0.578 1.091) 3.815 3.502 ( -0.904 -0.141 -0.424) 1.008 3.863 ( -3.293 -0.000 0.511) 3.332 3.886 ( -1.469 0.232 -1.292) 1.970 4.038 ( 6.803 1.778 0.953) 7.096 4.050 ( 6.284 1.020 0.041) 6.366 4.242 ( -2.760 0.231 3.516) 4.476 4.331 ( -1.712 1.728 -3.678) 4.410 4.421 ( -1.612 0.247 2.056) 2.625 4.479 ( -1.485 -2.031 -2.701) 3.692 4.589 ( 0.476 0.174 0.706) 0.870 4.608 ( -0.055 -0.467 -0.750) 0.885 4.645 ( 0.357 -0.249 2.003) 2.050 4.701 ( 0.044 -0.105 -2.572) 2.575 4.844 ( -1.201 1.386 1.118) 2.148 4.867 ( -0.909 0.226 -0.425) 1.028 4.903 ( 0.770 0.049 0.231) 0.805 4.929 ( -0.209 -0.811 -1.527) 1.741 5.108 ( 1.549 0.892 0.009) 1.787 5.117 ( 1.912 0.294 -0.772) 2.083 5.180 ( 0.179 -0.229 1.224) 1.258 5.207 ( 0.252 -1.278 -1.213) 1.779 5.320 ( 0.895 0.160 1.386) 1.658 5.350 ( 1.312 -0.083 -1.059) 1.688 5.440 ( 1.662 -1.795 4.147) 4.814 5.532 ( -0.051 -0.902 -3.932) 4.035 5.652 ( -3.354 -0.918 0.328) 3.492 5.665 ( -2.744 -0.849 -0.743) 2.967 5.938 ( -1.252 -0.149 6.641) 6.760 6.070 ( -2.798 -0.084 -4.570) 5.359 6.599 ( -0.074 0.130 0.650) 0.667 6.616 ( -0.486 -0.082 -0.780) 0.922 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 4.002 -0.552 -0.086) 4.041 0.916 ( 3.533 -0.953 -0.573) 3.704 1.022 ( 2.492 -0.768 4.188) 4.934 1.132 ( 1.952 -0.741 -5.327) 5.722 1.259 ( 2.389 0.558 0.765) 2.570 1.268 ( 3.932 1.147 0.366) 4.112 1.331 ( 4.230 0.586 -0.074) 4.271 1.352 ( 3.847 -1.524 -1.245) 4.321 1.391 ( 6.850 -0.279 0.946) 6.921 1.415 ( 5.225 -1.692 -0.791) 5.549 1.505 ( 2.639 2.394 1.509) 3.869 1.551 ( 3.271 1.684 -2.409) 4.398 1.582 ( 5.167 -2.468 0.350) 5.736 1.598 ( 3.165 -2.792 -1.068) 4.354 1.672 ( -1.127 0.991 2.796) 3.173 1.730 ( -1.399 0.833 -2.084) 2.644 1.889 ( -1.309 0.254 3.690) 3.924 1.959 ( -0.390 -1.160 -2.491) 2.776 2.033 ( -3.483 -1.448 0.460) 3.800 2.051 ( -2.198 -2.621 -1.427) 3.707 2.206 ( -0.324 1.199 1.000) 1.594 2.228 ( 0.407 1.173 -1.184) 1.716 2.343 ( -0.402 -1.691 0.450) 1.796 2.367 ( -1.847 -2.797 -1.423) 3.641 2.459 ( 4.372 1.111 2.300) 5.064 2.484 ( 4.780 -0.130 0.464) 4.804 2.571 ( 2.075 -1.199 2.402) 3.393 2.636 ( 3.581 -0.138 -2.399) 4.313 2.780 ( -2.050 0.344 0.524) 2.144 2.798 ( -2.091 0.353 -0.977) 2.335 2.953 ( 2.229 1.187 1.218) 2.804 2.979 ( 3.311 1.149 -1.016) 3.649 3.382 ( 1.389 1.029 2.339) 2.908 3.435 ( 4.960 2.916 -1.042) 5.847 3.473 ( 5.282 0.261 0.466) 5.309 3.502 ( 1.265 0.499 -1.367) 1.928 3.817 ( 2.210 -1.169 2.136) 3.289 3.878 ( 2.066 -0.607 -2.824) 3.552 4.182 ( 4.200 1.817 1.461) 4.803 4.191 ( 4.358 2.888 1.187) 5.361 4.222 ( 5.502 0.377 1.689) 5.768 4.294 ( -1.357 -1.050 -3.000) 3.456 4.431 ( 2.299 -0.398 0.911) 2.505 4.477 ( 1.394 -0.837 -2.530) 3.008 4.617 ( 2.177 -0.663 0.885) 2.442 4.633 ( 2.167 -0.391 -0.470) 2.251 4.679 ( 2.369 -0.223 1.596) 2.865 4.717 ( 1.457 0.220 -1.335) 1.988 4.810 ( -0.800 0.376 1.608) 1.835 4.845 ( -0.784 0.638 -0.976) 1.405 4.905 ( -0.378 -0.101 0.322) 0.507 4.923 ( -0.389 -1.141 -1.021) 1.580 5.116 ( -0.495 1.426 0.375) 1.556 5.134 ( -0.136 0.439 -1.118) 1.209 5.180 ( -0.580 0.184 0.854) 1.049 5.201 ( -1.023 -1.359 -0.855) 1.903 5.334 ( 0.108 -0.492 1.246) 1.343 5.361 ( -0.356 -0.564 -1.028) 1.226 5.457 ( 0.072 -0.448 2.635) 2.674 5.515 ( -1.442 -0.590 -2.283) 2.764 5.596 ( -2.266 -1.187 0.818) 2.686 5.621 ( -1.849 -0.657 -1.342) 2.377 5.924 ( -0.104 -0.197 4.551) 4.557 6.020 ( -2.147 -0.232 -3.443) 4.064 6.602 ( 0.345 0.361 0.357) 0.614 6.612 ( 0.024 0.271 -0.461) 0.535 ======================= Grid point 96 (41/42) ======================= q-point: ( 0.42 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.817 -0.234 0.465) 0.969 0.957 ( 0.860 -0.279 -0.414) 0.994 1.050 ( -0.293 -1.910 1.214) 2.282 1.098 ( -3.567 -1.887 -2.651) 4.828 1.299 ( 1.393 0.697 0.570) 1.659 1.312 ( 2.225 -0.029 -0.859) 2.386 1.433 ( 3.922 -1.056 -0.147) 4.064 1.437 ( 4.147 -0.934 -0.701) 4.308 1.498 ( 0.802 1.099 0.623) 1.496 1.510 ( 1.998 0.563 -0.335) 2.103 1.537 ( 2.650 -0.187 0.927) 2.813 1.556 ( 2.420 -1.295 -0.242) 2.755 1.656 ( 0.660 1.424 0.375) 1.614 1.676 ( -0.308 1.506 -1.417) 2.091 1.697 ( 2.748 -0.728 0.317) 2.860 1.723 ( 2.401 -1.162 -1.607) 3.114 1.866 ( -0.288 2.551 3.905) 4.674 1.931 ( -3.220 1.357 -1.470) 3.791 1.986 ( 0.754 -5.614 0.902) 5.736 2.011 ( -0.443 -4.161 -1.495) 4.444 2.170 ( -2.921 2.380 1.534) 4.068 2.207 ( -2.432 1.818 -1.399) 3.343 2.302 ( -2.127 -2.967 0.020) 3.651 2.334 ( -1.238 -4.232 -2.448) 5.043 2.514 ( 1.642 -0.403 1.186) 2.065 2.532 ( 0.974 -1.846 -0.490) 2.144 2.623 ( 1.867 -0.010 3.239) 3.738 2.669 ( -0.821 -1.687 -0.792) 2.036 2.702 ( -3.477 -0.157 0.431) 3.507 2.714 ( -4.435 -0.767 -0.585) 4.539 3.003 ( 2.209 0.822 1.356) 2.719 3.036 ( 1.491 0.790 -1.358) 2.166 3.386 ( 0.862 2.446 2.235) 3.424 3.439 ( -1.366 3.938 -1.728) 4.512 3.539 ( 1.439 1.204 0.334) 1.906 3.556 ( 1.296 1.776 -0.656) 2.294 3.940 ( 7.013 0.285 1.220) 7.125 3.973 ( 5.642 -0.593 -1.454) 5.856 4.174 ( -0.335 0.181 2.253) 2.285 4.229 ( -1.701 -0.012 -2.277) 2.843 4.376 ( 8.335 0.818 0.627) 8.398 4.390 ( 8.175 1.679 -0.544) 8.364 4.495 ( 3.304 0.291 0.534) 3.360 4.521 ( 2.157 0.089 -1.596) 2.685 4.657 ( 0.385 -0.553 0.542) 0.865 4.669 ( 0.512 -0.332 -0.327) 0.693 4.698 ( -0.716 0.105 1.474) 1.642 4.725 ( -1.344 0.088 -0.634) 1.489 4.814 ( 0.860 -0.723 1.532) 1.900 4.841 ( 0.412 -0.423 -0.492) 0.769 4.927 ( 3.068 -0.354 0.474) 3.124 4.942 ( 3.089 -0.395 -0.436) 3.144 5.099 ( -1.314 0.567 0.599) 1.551 5.122 ( -0.914 0.035 -1.092) 1.425 5.149 ( -2.127 0.084 0.133) 2.132 5.161 ( -2.744 -0.772 -0.742) 2.945 5.323 ( -0.915 -0.091 0.827) 1.237 5.338 ( -1.570 -0.206 -0.486) 1.656 5.454 ( -0.018 0.108 1.090) 1.096 5.484 ( -1.405 -0.451 -1.292) 1.961 5.558 ( -1.301 -1.136 0.923) 1.959 5.582 ( -1.957 -0.814 -1.061) 2.370 5.931 ( 0.688 -0.333 2.196) 2.325 5.982 ( -1.706 -0.386 -1.974) 2.638 6.610 ( 0.324 0.515 0.171) 0.632 6.614 ( 0.087 0.497 -0.185) 0.537 ======================= Grid point 97 (42/42) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.000 0.383 0.184) 0.425 0.963 ( 0.000 0.376 0.162) 0.409 1.040 ( 0.000 -2.615 -1.062) 2.823 1.043 ( 0.000 -2.657 -1.188) 2.910 1.328 ( -0.000 0.479 0.328) 0.581 1.329 ( 0.000 0.416 0.299) 0.512 1.480 ( 0.000 -1.040 -0.483) 1.147 1.483 ( 0.000 -1.133 -0.498) 1.238 1.490 ( -0.000 0.087 0.228) 0.244 1.501 ( -0.000 -0.742 -0.595) 0.952 1.610 ( 0.000 0.306 0.242) 0.390 1.611 ( 0.000 1.215 0.010) 1.215 1.631 ( 0.000 0.703 0.068) 0.706 1.644 ( 0.000 1.219 -0.983) 1.566 1.738 ( 0.000 -0.812 0.142) 0.824 1.744 ( 0.000 -1.929 -0.191) 1.938 1.874 ( -0.000 1.432 0.320) 1.467 1.879 ( 0.000 0.961 0.240) 0.991 2.023 ( 0.000 -3.821 1.616) 4.149 2.027 ( -0.000 -4.075 1.459) 4.328 2.134 ( 0.000 1.776 -0.487) 1.842 2.147 ( -0.000 2.436 -1.165) 2.700 2.287 ( 0.000 -2.896 -0.557) 2.950 2.318 ( 0.000 -4.127 -2.399) 4.773 2.537 ( 0.000 -1.688 0.319) 1.718 2.541 ( -0.000 -2.028 0.130) 2.032 2.624 ( 0.000 -0.921 0.215) 0.946 2.636 ( 0.000 -2.171 -0.669) 2.271 2.672 ( 0.000 0.158 1.415) 1.424 2.679 ( 0.000 -0.236 1.152) 1.176 3.036 ( 0.000 0.835 0.233) 0.867 3.039 ( 0.000 0.545 0.069) 0.550 3.410 ( -0.000 3.681 0.549) 3.722 3.415 ( 0.000 3.359 0.371) 3.379 3.552 ( 0.000 1.937 -0.296) 1.959 3.563 ( 0.000 1.088 -0.812) 1.358 4.027 ( 0.000 1.189 0.542) 1.307 4.031 ( 0.000 0.656 0.302) 0.722 4.190 ( 0.002 -0.994 -0.581) 1.151 4.190 ( -0.002 -0.807 -0.576) 0.991 4.506 ( 0.000 1.420 -0.314) 1.454 4.513 ( 0.000 0.855 -0.852) 1.207 4.531 ( -0.000 1.595 0.452) 1.658 4.537 ( 0.000 1.143 0.024) 1.144 4.624 ( -1.224 0.245 0.042) 1.249 4.624 ( 1.224 0.257 0.041) 1.251 4.704 ( 0.000 -0.471 0.822) 0.947 4.709 ( 0.000 -0.751 0.598) 0.960 4.835 ( 0.000 -1.118 0.280) 1.152 4.837 ( -0.000 -1.256 0.186) 1.269 4.998 ( 0.000 -0.335 1.040) 1.093 5.003 ( -0.000 -0.725 1.015) 1.247 5.065 ( -0.000 0.330 -0.976) 1.031 5.078 ( 0.000 -0.702 -1.425) 1.589 5.129 ( 0.000 -0.118 0.012) 0.119 5.131 ( 0.000 -0.287 -0.089) 0.300 5.313 ( 0.000 0.321 0.196) 0.376 5.316 ( 0.000 0.119 0.046) 0.128 5.459 ( -0.000 0.576 -0.141) 0.593 5.465 ( 0.000 0.144 -0.452) 0.475 5.551 ( 0.000 -1.285 0.128) 1.291 5.553 ( -0.000 -1.410 0.005) 1.410 5.951 ( -1.283 -0.427 -0.076) 1.354 5.951 ( 1.283 -0.427 -0.076) 1.354 6.614 ( 0.000 0.578 0.021) 0.578 6.614 ( 0.000 0.560 0.009) 0.560 =================== 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 3/11880 10.0 18.239 11.126 8.319 0.000 0.000 0.000 3/11880 20.0 6.851 2.696 2.217 0.000 0.000 0.000 3/11880 30.0 4.187 1.444 1.221 0.000 0.000 0.000 3/11880 40.0 3.046 1.001 0.846 0.000 0.000 0.000 3/11880 50.0 2.409 0.777 0.653 0.000 0.000 0.000 3/11880 60.0 2.001 0.639 0.536 0.000 0.000 0.000 3/11880 70.0 1.715 0.545 0.457 0.000 0.000 0.000 3/11880 80.0 1.503 0.476 0.400 0.000 0.000 0.000 3/11880 90.0 1.338 0.423 0.356 0.000 0.000 0.000 3/11880 100.0 1.207 0.380 0.322 0.000 0.000 0.000 3/11880 110.0 1.099 0.346 0.294 0.000 0.000 0.000 3/11880 120.0 1.010 0.317 0.270 0.000 0.000 0.000 3/11880 130.0 0.934 0.293 0.250 0.000 0.000 0.000 3/11880 140.0 0.868 0.272 0.233 0.000 0.000 0.000 3/11880 150.0 0.812 0.254 0.218 0.000 0.000 0.000 3/11880 160.0 0.762 0.238 0.205 0.000 0.000 0.000 3/11880 170.0 0.718 0.225 0.193 0.000 0.000 0.000 3/11880 180.0 0.679 0.212 0.183 0.000 0.000 0.000 3/11880 190.0 0.643 0.201 0.174 0.000 0.000 0.000 3/11880 200.0 0.612 0.191 0.165 0.000 0.000 0.000 3/11880 210.0 0.583 0.182 0.158 0.000 0.000 0.000 3/11880 220.0 0.557 0.174 0.151 0.000 0.000 0.000 3/11880 230.0 0.533 0.166 0.144 0.000 0.000 0.000 3/11880 240.0 0.511 0.159 0.139 0.000 0.000 0.000 3/11880 250.0 0.491 0.153 0.133 0.000 0.000 0.000 3/11880 260.0 0.472 0.147 0.128 0.000 0.000 0.000 3/11880 270.0 0.455 0.142 0.124 0.000 0.000 0.000 3/11880 280.0 0.439 0.137 0.119 0.000 0.000 0.000 3/11880 290.0 0.424 0.132 0.115 0.000 0.000 0.000 3/11880 300.0 0.410 0.128 0.111 0.000 0.000 0.000 3/11880 310.0 0.397 0.124 0.108 0.000 0.000 0.000 3/11880 320.0 0.385 0.120 0.105 0.000 0.000 0.000 3/11880 330.0 0.373 0.116 0.102 0.000 0.000 0.000 3/11880 340.0 0.362 0.113 0.099 0.000 0.000 0.000 3/11880 350.0 0.352 0.110 0.096 0.000 0.000 0.000 3/11880 360.0 0.342 0.107 0.093 0.000 0.000 0.000 3/11880 370.0 0.333 0.104 0.091 0.000 0.000 0.000 3/11880 380.0 0.324 0.101 0.088 0.000 0.000 0.000 3/11880 390.0 0.316 0.098 0.086 0.000 0.000 0.000 3/11880 400.0 0.308 0.096 0.084 0.000 0.000 0.000 3/11880 410.0 0.301 0.094 0.082 0.000 0.000 0.000 3/11880 420.0 0.294 0.091 0.080 0.000 0.000 0.000 3/11880 430.0 0.287 0.089 0.078 0.000 0.000 0.000 3/11880 440.0 0.280 0.087 0.076 0.000 0.000 0.000 3/11880 450.0 0.274 0.085 0.075 0.000 0.000 0.000 3/11880 460.0 0.268 0.083 0.073 0.000 0.000 0.000 3/11880 470.0 0.263 0.082 0.072 0.000 0.000 0.000 3/11880 480.0 0.257 0.080 0.070 0.000 0.000 0.000 3/11880 490.0 0.252 0.078 0.069 0.000 0.000 0.000 3/11880 500.0 0.247 0.077 0.067 0.000 0.000 0.000 3/11880 510.0 0.242 0.075 0.066 0.000 0.000 0.000 3/11880 520.0 0.238 0.074 0.065 0.000 0.000 0.000 3/11880 530.0 0.233 0.073 0.064 0.000 0.000 0.000 3/11880 540.0 0.229 0.071 0.062 0.000 0.000 0.000 3/11880 550.0 0.225 0.070 0.061 0.000 0.000 0.000 3/11880 560.0 0.221 0.069 0.060 0.000 0.000 0.000 3/11880 570.0 0.217 0.067 0.059 0.000 0.000 0.000 3/11880 580.0 0.213 0.066 0.058 0.000 0.000 0.000 3/11880 590.0 0.210 0.065 0.057 0.000 0.000 0.000 3/11880 600.0 0.206 0.064 0.056 0.000 0.000 0.000 3/11880 610.0 0.203 0.063 0.055 0.000 0.000 0.000 3/11880 620.0 0.199 0.062 0.054 0.000 0.000 0.000 3/11880 630.0 0.196 0.061 0.054 0.000 0.000 0.000 3/11880 640.0 0.193 0.060 0.053 0.000 0.000 0.000 3/11880 650.0 0.190 0.059 0.052 0.000 0.000 0.000 3/11880 660.0 0.187 0.058 0.051 0.000 0.000 0.000 3/11880 670.0 0.185 0.057 0.050 0.000 0.000 0.000 3/11880 680.0 0.182 0.057 0.050 0.000 0.000 0.000 3/11880 690.0 0.179 0.056 0.049 0.000 0.000 0.000 3/11880 700.0 0.177 0.055 0.048 0.000 0.000 0.000 3/11880 710.0 0.174 0.054 0.048 0.000 0.000 0.000 3/11880 720.0 0.172 0.053 0.047 0.000 0.000 0.000 3/11880 730.0 0.169 0.053 0.046 0.000 0.000 0.000 3/11880 740.0 0.167 0.052 0.046 0.000 0.000 0.000 3/11880 750.0 0.165 0.051 0.045 0.000 0.000 0.000 3/11880 760.0 0.163 0.051 0.044 0.000 0.000 0.000 3/11880 770.0 0.161 0.050 0.044 0.000 0.000 0.000 3/11880 780.0 0.159 0.049 0.043 0.000 0.000 0.000 3/11880 790.0 0.157 0.049 0.043 0.000 0.000 0.000 3/11880 800.0 0.155 0.048 0.042 0.000 0.000 0.000 3/11880 810.0 0.153 0.047 0.042 0.000 0.000 0.000 3/11880 820.0 0.151 0.047 0.041 0.000 0.000 0.000 3/11880 830.0 0.149 0.046 0.041 0.000 0.000 0.000 3/11880 840.0 0.147 0.046 0.040 0.000 0.000 0.000 3/11880 850.0 0.146 0.045 0.040 0.000 0.000 0.000 3/11880 860.0 0.144 0.045 0.039 0.000 0.000 0.000 3/11880 870.0 0.142 0.044 0.039 0.000 0.000 0.000 3/11880 880.0 0.141 0.044 0.038 0.000 0.000 0.000 3/11880 890.0 0.139 0.043 0.038 0.000 0.000 0.000 3/11880 900.0 0.138 0.043 0.038 0.000 0.000 0.000 3/11880 910.0 0.136 0.042 0.037 0.000 0.000 0.000 3/11880 920.0 0.135 0.042 0.037 0.000 0.000 0.000 3/11880 930.0 0.133 0.041 0.036 0.000 0.000 0.000 3/11880 940.0 0.132 0.041 0.036 0.000 0.000 0.000 3/11880 950.0 0.130 0.041 0.036 0.000 0.000 0.000 3/11880 960.0 0.129 0.040 0.035 0.000 0.000 0.000 3/11880 970.0 0.128 0.040 0.035 0.000 0.000 0.000 3/11880 980.0 0.126 0.039 0.035 0.000 0.000 0.000 3/11880 990.0 0.125 0.039 0.034 0.000 0.000 0.000 3/11880 1000.0 0.124 0.038 0.034 0.000 0.000 0.000 3/11880 Thermal conductivity related properties were written into "kappa-m1253.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|