----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:26:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.551492220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.253034869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): *1 K 0.17674728859828 0.25000000000000 0.51756531018189 39.098 *2 K 0.51251758408853 0.25000000000000 0.32252968576870 39.098 3 K 0.82325271140172 0.75000000000000 0.48243468981811 39.098 4 K 0.48748241591147 0.75000000000000 0.67747031423130 39.098 5 K 0.98748241591147 0.75000000000000 0.82252968576870 39.098 6 K 0.67674728859828 0.25000000000000 0.98243468981811 39.098 7 K 0.32325271140172 0.75000000000000 0.01756531018189 39.098 8 K 0.01251758408853 0.25000000000000 0.17747031423130 39.098 *9 Cu 0.74407660882458 0.75000000000000 0.19448814189676 63.546 10 Cu 0.24407660882458 0.75000000000000 0.30551185810324 63.546 11 Cu 0.25592339117542 0.25000000000000 0.80551185810324 63.546 12 Cu 0.75592339117542 0.25000000000000 0.69448814189676 63.546 *13 Br 0.72529196540286 0.75000000000000 0.78729122940033 79.904 14 Br 0.22529196540286 0.75000000000000 0.71270877059967 79.904 *15 Br 0.44033486141842 0.25000000000000 0.86200658384797 79.904 16 Br 0.94033486141842 0.25000000000000 0.63799341615203 79.904 17 Br 0.77470803459714 0.25000000000000 0.28729122940033 79.904 18 Br 0.27470803459714 0.25000000000000 0.21270877059967 79.904 *19 Br 0.63306577438666 0.25000000000000 0.55214958679791 79.904 20 Br 0.13306577438666 0.25000000000000 0.94785041320209 79.904 21 Br 0.05966513858158 0.75000000000000 0.36200658384797 79.904 22 Br 0.86693422561334 0.75000000000000 0.05214958679791 79.904 23 Br 0.36693422561334 0.75000000000000 0.44785041320209 79.904 24 Br 0.55966513858158 0.75000000000000 0.13799341615203 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.551492220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.253034869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): *1 K 0.17674728859828 0.25000000000000 0.51756531018189 39.098 > 1 *2 K 0.51251758408853 0.25000000000000 0.32252968576870 39.098 > 2 3 K 0.82325271140172 0.75000000000000 0.48243468981811 39.098 > 3 4 K 0.48748241591147 0.75000000000000 0.67747031423130 39.098 > 4 5 K 0.98748241591147 0.75000000000000 0.82252968576870 39.098 > 5 6 K 0.67674728859828 0.25000000000000 0.98243468981811 39.098 > 6 7 K 0.32325271140172 0.75000000000000 0.01756531018189 39.098 > 7 8 K 0.01251758408853 0.25000000000000 0.17747031423130 39.098 > 8 *9 Cu 0.74407660882458 0.75000000000000 0.19448814189676 63.546 > 9 10 Cu 0.24407660882458 0.75000000000000 0.30551185810324 63.546 > 10 11 Cu 0.25592339117542 0.25000000000000 0.80551185810324 63.546 > 11 12 Cu 0.75592339117542 0.25000000000000 0.69448814189676 63.546 > 12 *13 Br 0.72529196540286 0.75000000000000 0.78729122940033 79.904 > 13 14 Br 0.22529196540286 0.75000000000000 0.71270877059967 79.904 > 14 *15 Br 0.44033486141842 0.25000000000000 0.86200658384797 79.904 > 15 16 Br 0.94033486141842 0.25000000000000 0.63799341615203 79.904 > 16 17 Br 0.77470803459714 0.25000000000000 0.28729122940033 79.904 > 17 18 Br 0.27470803459714 0.25000000000000 0.21270877059967 79.904 > 18 *19 Br 0.63306577438666 0.25000000000000 0.55214958679791 79.904 > 19 20 Br 0.13306577438666 0.25000000000000 0.94785041320209 79.904 > 20 21 Br 0.05966513858158 0.75000000000000 0.36200658384797 79.904 > 21 22 Br 0.86693422561334 0.75000000000000 0.05214958679791 79.904 > 22 23 Br 0.36693422561334 0.75000000000000 0.44785041320209 79.904 > 23 24 Br 0.55966513858158 0.75000000000000 0.13799341615203 79.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 25.102984440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.759104609999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): *1 K 0.08837364429914 0.08333333333333 0.51756531018189 39.098 > 1 2 K 0.58837364429914 0.08333333333333 0.51756531018189 39.098 > 1 3 K 0.08837364429914 0.41666666666667 0.51756531018189 39.098 > 1 4 K 0.58837364429914 0.41666666666667 0.51756531018189 39.098 > 1 5 K 0.08837364429914 0.75000000000000 0.51756531018189 39.098 > 1 6 K 0.58837364429914 0.75000000000000 0.51756531018189 39.098 > 1 *7 K 0.25625879204426 0.08333333333333 0.32252968576870 39.098 > 2 8 K 0.75625879204426 0.08333333333333 0.32252968576870 39.098 > 2 9 K 0.25625879204426 0.41666666666667 0.32252968576870 39.098 > 2 10 K 0.75625879204426 0.41666666666667 0.32252968576870 39.098 > 2 11 K 0.25625879204426 0.75000000000000 0.32252968576870 39.098 > 2 12 K 0.75625879204426 0.75000000000000 0.32252968576870 39.098 > 2 13 K 0.41162635570086 0.25000000000000 0.48243468981811 39.098 > 3 14 K 0.91162635570086 0.25000000000000 0.48243468981811 39.098 > 3 15 K 0.41162635570086 0.58333333333333 0.48243468981811 39.098 > 3 16 K 0.91162635570086 0.58333333333333 0.48243468981811 39.098 > 3 17 K 0.41162635570086 0.91666666666667 0.48243468981811 39.098 > 3 18 K 0.91162635570086 0.91666666666667 0.48243468981811 39.098 > 3 19 K 0.24374120795574 0.25000000000000 0.67747031423130 39.098 > 4 20 K 0.74374120795574 0.25000000000000 0.67747031423130 39.098 > 4 21 K 0.24374120795574 0.58333333333333 0.67747031423130 39.098 > 4 22 K 0.74374120795574 0.58333333333333 0.67747031423130 39.098 > 4 23 K 0.24374120795574 0.91666666666667 0.67747031423130 39.098 > 4 24 K 0.74374120795574 0.91666666666667 0.67747031423130 39.098 > 4 25 K 0.49374120795574 0.25000000000000 0.82252968576870 39.098 > 5 26 K 0.99374120795574 0.25000000000000 0.82252968576870 39.098 > 5 27 K 0.49374120795574 0.58333333333333 0.82252968576870 39.098 > 5 28 K 0.99374120795574 0.58333333333333 0.82252968576870 39.098 > 5 29 K 0.49374120795574 0.91666666666667 0.82252968576870 39.098 > 5 30 K 0.99374120795574 0.91666666666667 0.82252968576870 39.098 > 5 31 K 0.33837364429914 0.08333333333333 0.98243468981811 39.098 > 6 32 K 0.83837364429914 0.08333333333333 0.98243468981811 39.098 > 6 33 K 0.33837364429914 0.41666666666667 0.98243468981811 39.098 > 6 34 K 0.83837364429914 0.41666666666667 0.98243468981811 39.098 > 6 35 K 0.33837364429914 0.75000000000000 0.98243468981811 39.098 > 6 36 K 0.83837364429914 0.75000000000000 0.98243468981811 39.098 > 6 37 K 0.16162635570086 0.25000000000000 0.01756531018189 39.098 > 7 38 K 0.66162635570086 0.25000000000000 0.01756531018189 39.098 > 7 39 K 0.16162635570086 0.58333333333333 0.01756531018189 39.098 > 7 40 K 0.66162635570086 0.58333333333333 0.01756531018189 39.098 > 7 41 K 0.16162635570086 0.91666666666667 0.01756531018189 39.098 > 7 42 K 0.66162635570086 0.91666666666667 0.01756531018189 39.098 > 7 43 K 0.00625879204426 0.08333333333333 0.17747031423130 39.098 > 8 44 K 0.50625879204426 0.08333333333333 0.17747031423130 39.098 > 8 45 K 0.00625879204426 0.41666666666667 0.17747031423130 39.098 > 8 46 K 0.50625879204426 0.41666666666667 0.17747031423130 39.098 > 8 47 K 0.00625879204426 0.75000000000000 0.17747031423130 39.098 > 8 48 K 0.50625879204426 0.75000000000000 0.17747031423130 39.098 > 8 *49 Cu 0.37203830441229 0.25000000000000 0.19448814189676 63.546 > 9 50 Cu 0.87203830441229 0.25000000000000 0.19448814189676 63.546 > 9 51 Cu 0.37203830441229 0.58333333333333 0.19448814189676 63.546 > 9 52 Cu 0.87203830441229 0.58333333333333 0.19448814189676 63.546 > 9 53 Cu 0.37203830441229 0.91666666666667 0.19448814189676 63.546 > 9 54 Cu 0.87203830441229 0.91666666666667 0.19448814189676 63.546 > 9 55 Cu 0.12203830441229 0.25000000000000 0.30551185810324 63.546 > 10 56 Cu 0.62203830441229 0.25000000000000 0.30551185810324 63.546 > 10 57 Cu 0.12203830441229 0.58333333333333 0.30551185810324 63.546 > 10 58 Cu 0.62203830441229 0.58333333333333 0.30551185810324 63.546 > 10 59 Cu 0.12203830441229 0.91666666666667 0.30551185810324 63.546 > 10 60 Cu 0.62203830441229 0.91666666666667 0.30551185810324 63.546 > 10 61 Cu 0.12796169558771 0.08333333333333 0.80551185810324 63.546 > 11 62 Cu 0.62796169558771 0.08333333333333 0.80551185810324 63.546 > 11 63 Cu 0.12796169558771 0.41666666666667 0.80551185810324 63.546 > 11 64 Cu 0.62796169558771 0.41666666666667 0.80551185810324 63.546 > 11 65 Cu 0.12796169558771 0.75000000000000 0.80551185810324 63.546 > 11 66 Cu 0.62796169558771 0.75000000000000 0.80551185810324 63.546 > 11 67 Cu 0.37796169558771 0.08333333333333 0.69448814189676 63.546 > 12 68 Cu 0.87796169558771 0.08333333333333 0.69448814189676 63.546 > 12 69 Cu 0.37796169558771 0.41666666666667 0.69448814189676 63.546 > 12 70 Cu 0.87796169558771 0.41666666666667 0.69448814189676 63.546 > 12 71 Cu 0.37796169558771 0.75000000000000 0.69448814189676 63.546 > 12 72 Cu 0.87796169558771 0.75000000000000 0.69448814189676 63.546 > 12 *73 Br 0.36264598270143 0.25000000000000 0.78729122940033 79.904 > 13 74 Br 0.86264598270143 0.25000000000000 0.78729122940033 79.904 > 13 75 Br 0.36264598270143 0.58333333333333 0.78729122940033 79.904 > 13 76 Br 0.86264598270143 0.58333333333333 0.78729122940033 79.904 > 13 77 Br 0.36264598270143 0.91666666666667 0.78729122940033 79.904 > 13 78 Br 0.86264598270143 0.91666666666667 0.78729122940033 79.904 > 13 79 Br 0.11264598270143 0.25000000000000 0.71270877059967 79.904 > 14 80 Br 0.61264598270143 0.25000000000000 0.71270877059967 79.904 > 14 81 Br 0.11264598270143 0.58333333333333 0.71270877059967 79.904 > 14 82 Br 0.61264598270143 0.58333333333333 0.71270877059967 79.904 > 14 83 Br 0.11264598270143 0.91666666666667 0.71270877059967 79.904 > 14 84 Br 0.61264598270143 0.91666666666667 0.71270877059967 79.904 > 14 *85 Br 0.22016743070921 0.08333333333333 0.86200658384797 79.904 > 15 86 Br 0.72016743070921 0.08333333333333 0.86200658384797 79.904 > 15 87 Br 0.22016743070921 0.41666666666667 0.86200658384797 79.904 > 15 88 Br 0.72016743070921 0.41666666666667 0.86200658384797 79.904 > 15 89 Br 0.22016743070921 0.75000000000000 0.86200658384797 79.904 > 15 90 Br 0.72016743070921 0.75000000000000 0.86200658384797 79.904 > 15 91 Br 0.47016743070921 0.08333333333333 0.63799341615203 79.904 > 16 92 Br 0.97016743070921 0.08333333333333 0.63799341615203 79.904 > 16 93 Br 0.47016743070921 0.41666666666667 0.63799341615203 79.904 > 16 94 Br 0.97016743070921 0.41666666666667 0.63799341615203 79.904 > 16 95 Br 0.47016743070921 0.75000000000000 0.63799341615203 79.904 > 16 96 Br 0.97016743070921 0.75000000000000 0.63799341615203 79.904 > 16 97 Br 0.38735401729857 0.08333333333333 0.28729122940033 79.904 > 17 98 Br 0.88735401729857 0.08333333333333 0.28729122940033 79.904 > 17 99 Br 0.38735401729857 0.41666666666667 0.28729122940033 79.904 > 17 100 Br 0.88735401729857 0.41666666666667 0.28729122940033 79.904 > 17 101 Br 0.38735401729857 0.75000000000000 0.28729122940033 79.904 > 17 102 Br 0.88735401729857 0.75000000000000 0.28729122940033 79.904 > 17 103 Br 0.13735401729857 0.08333333333333 0.21270877059967 79.904 > 18 104 Br 0.63735401729857 0.08333333333333 0.21270877059967 79.904 > 18 105 Br 0.13735401729857 0.41666666666667 0.21270877059967 79.904 > 18 106 Br 0.63735401729857 0.41666666666667 0.21270877059967 79.904 > 18 107 Br 0.13735401729857 0.75000000000000 0.21270877059967 79.904 > 18 108 Br 0.63735401729857 0.75000000000000 0.21270877059967 79.904 > 18 *109 Br 0.31653288719333 0.08333333333333 0.55214958679791 79.904 > 19 110 Br 0.81653288719333 0.08333333333333 0.55214958679791 79.904 > 19 111 Br 0.31653288719333 0.41666666666667 0.55214958679791 79.904 > 19 112 Br 0.81653288719333 0.41666666666667 0.55214958679791 79.904 > 19 113 Br 0.31653288719333 0.75000000000000 0.55214958679791 79.904 > 19 114 Br 0.81653288719333 0.75000000000000 0.55214958679791 79.904 > 19 115 Br 0.06653288719333 0.08333333333333 0.94785041320209 79.904 > 20 116 Br 0.56653288719333 0.08333333333333 0.94785041320209 79.904 > 20 117 Br 0.06653288719333 0.41666666666667 0.94785041320209 79.904 > 20 118 Br 0.56653288719333 0.41666666666667 0.94785041320209 79.904 > 20 119 Br 0.06653288719333 0.75000000000000 0.94785041320209 79.904 > 20 120 Br 0.56653288719333 0.75000000000000 0.94785041320209 79.904 > 20 121 Br 0.02983256929079 0.25000000000000 0.36200658384797 79.904 > 21 122 Br 0.52983256929079 0.25000000000000 0.36200658384797 79.904 > 21 123 Br 0.02983256929079 0.58333333333333 0.36200658384797 79.904 > 21 124 Br 0.52983256929079 0.58333333333333 0.36200658384797 79.904 > 21 125 Br 0.02983256929079 0.91666666666667 0.36200658384797 79.904 > 21 126 Br 0.52983256929079 0.91666666666667 0.36200658384797 79.904 > 21 127 Br 0.43346711280667 0.25000000000000 0.05214958679791 79.904 > 22 128 Br 0.93346711280667 0.25000000000000 0.05214958679791 79.904 > 22 129 Br 0.43346711280667 0.58333333333333 0.05214958679791 79.904 > 22 130 Br 0.93346711280667 0.58333333333333 0.05214958679791 79.904 > 22 131 Br 0.43346711280667 0.91666666666667 0.05214958679791 79.904 > 22 132 Br 0.93346711280667 0.91666666666667 0.05214958679791 79.904 > 22 133 Br 0.18346711280667 0.25000000000000 0.44785041320209 79.904 > 23 134 Br 0.68346711280667 0.25000000000000 0.44785041320209 79.904 > 23 135 Br 0.18346711280667 0.58333333333333 0.44785041320209 79.904 > 23 136 Br 0.68346711280667 0.58333333333333 0.44785041320209 79.904 > 23 137 Br 0.18346711280667 0.91666666666667 0.44785041320209 79.904 > 23 138 Br 0.68346711280667 0.91666666666667 0.44785041320209 79.904 > 23 139 Br 0.27983256929079 0.25000000000000 0.13799341615203 79.904 > 24 140 Br 0.77983256929079 0.25000000000000 0.13799341615203 79.904 > 24 141 Br 0.27983256929079 0.58333333333333 0.13799341615203 79.904 > 24 142 Br 0.77983256929079 0.58333333333333 0.13799341615203 79.904 > 24 143 Br 0.27983256929079 0.91666666666667 0.13799341615203 79.904 > 24 144 Br 0.77983256929079 0.91666666666667 0.13799341615203 79.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3210572 0.0000000 0.0000000 0.0000000 3.6652189 0.0000000 0.0000000 0.0000000 3.2249405 -------------------------- Born effective charges -------------------------- 1 K 1.1012299 0.0000000 -0.1089068 0.0000000 1.2181153 0.0000000 -0.0425712 0.0000000 1.3910750 2 K 1.3627537 0.0000000 -0.1427522 0.0000000 1.0554412 0.0000000 -0.1479159 0.0000000 1.1664874 3 K 1.1012299 0.0000000 -0.1089068 0.0000000 1.2181153 0.0000000 -0.0425712 0.0000000 1.3910750 4 K 1.3627537 0.0000000 -0.1427522 0.0000000 1.0554412 0.0000000 -0.1479159 0.0000000 1.1664874 5 K 1.3627537 0.0000000 0.1427522 0.0000000 1.0554412 0.0000000 0.1479159 0.0000000 1.1664874 6 K 1.1012299 0.0000000 0.1089068 0.0000000 1.2181153 0.0000000 0.0425712 0.0000000 1.3910750 7 K 1.1012299 0.0000000 0.1089068 0.0000000 1.2181153 0.0000000 0.0425712 0.0000000 1.3910750 8 K 1.3627537 0.0000000 0.1427522 0.0000000 1.0554412 0.0000000 0.1479159 0.0000000 1.1664874 9 Cu 0.9091913 0.0000000 -0.0022741 0.0000000 1.2462486 0.0000000 -0.0625012 0.0000000 0.6970970 10 Cu 0.9091913 0.0000000 0.0022741 0.0000000 1.2462486 0.0000000 0.0625012 0.0000000 0.6970970 11 Cu 0.9091913 0.0000000 -0.0022741 0.0000000 1.2462486 0.0000000 -0.0625012 0.0000000 0.6970970 12 Cu 0.9091913 0.0000000 0.0022741 0.0000000 1.2462486 0.0000000 0.0625012 0.0000000 0.6970970 13 Br -0.8516452 0.0000000 0.0685990 0.0000000 -1.6505279 0.0000000 0.0216215 0.0000000 -0.9999457 14 Br -0.8516452 0.0000000 -0.0685990 0.0000000 -1.6505279 0.0000000 -0.0216215 0.0000000 -0.9999457 15 Br -1.3540023 0.0000000 -0.1161123 0.0000000 -0.9359027 0.0000000 0.0060646 0.0000000 -1.0274443 16 Br -1.3540023 0.0000000 0.1161123 0.0000000 -0.9359027 0.0000000 -0.0060646 0.0000000 -1.0274443 17 Br -0.8516452 0.0000000 -0.0685990 0.0000000 -1.6505279 0.0000000 -0.0216215 0.0000000 -0.9999457 18 Br -0.8516452 0.0000000 0.0685990 0.0000000 -1.6505279 0.0000000 0.0216215 0.0000000 -0.9999457 19 Br -1.1675274 0.0000000 -0.1382975 0.0000000 -0.9333744 0.0000000 -0.1420240 0.0000000 -1.2272693 20 Br -1.1675274 0.0000000 0.1382975 0.0000000 -0.9333744 0.0000000 0.1420240 0.0000000 -1.2272693 21 Br -1.3540023 0.0000000 0.1161123 0.0000000 -0.9359027 0.0000000 -0.0060646 0.0000000 -1.0274443 22 Br -1.1675274 0.0000000 0.1382975 0.0000000 -0.9333744 0.0000000 0.1420240 0.0000000 -1.2272693 23 Br -1.1675274 0.0000000 -0.1382975 0.0000000 -0.9333744 0.0000000 -0.1420240 0.0000000 -1.2272693 24 Br -1.3540023 0.0000000 -0.1161123 0.0000000 -0.9359027 0.0000000 0.0060646 0.0000000 -1.0274443 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.749 Solver_block: 200 / 400 - Time: 0.714 Solver_block: 300 / 400 - Time: 0.713 Solver_block: 400 / 400 - Time: 0.715 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.966 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:27:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:27:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.551492220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.253034869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): 1 K 0.17674728859828 0.25000000000000 0.51756531018189 39.098 2 K 0.51251758408853 0.25000000000000 0.32252968576870 39.098 3 K 0.82325271140172 0.75000000000000 0.48243468981811 39.098 4 K 0.48748241591147 0.75000000000000 0.67747031423130 39.098 5 K 0.98748241591147 0.75000000000000 0.82252968576870 39.098 6 K 0.67674728859828 0.25000000000000 0.98243468981811 39.098 7 K 0.32325271140172 0.75000000000000 0.01756531018189 39.098 8 K 0.01251758408853 0.25000000000000 0.17747031423130 39.098 9 Cu 0.74407660882458 0.75000000000000 0.19448814189676 63.546 10 Cu 0.24407660882458 0.75000000000000 0.30551185810324 63.546 11 Cu 0.25592339117542 0.25000000000000 0.80551185810324 63.546 12 Cu 0.75592339117542 0.25000000000000 0.69448814189676 63.546 13 Br 0.72529196540286 0.75000000000000 0.78729122940033 79.904 14 Br 0.22529196540286 0.75000000000000 0.71270877059967 79.904 15 Br 0.44033486141842 0.25000000000000 0.86200658384797 79.904 16 Br 0.94033486141842 0.25000000000000 0.63799341615203 79.904 17 Br 0.77470803459714 0.25000000000000 0.28729122940033 79.904 18 Br 0.27470803459714 0.25000000000000 0.21270877059967 79.904 19 Br 0.63306577438666 0.25000000000000 0.55214958679791 79.904 20 Br 0.13306577438666 0.25000000000000 0.94785041320209 79.904 21 Br 0.05966513858158 0.75000000000000 0.36200658384797 79.904 22 Br 0.86693422561334 0.75000000000000 0.05214958679791 79.904 23 Br 0.36693422561334 0.75000000000000 0.44785041320209 79.904 24 Br 0.55966513858158 0.75000000000000 0.13799341615203 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 25.102984440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.759104609999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): 1 K 0.08837364429914 0.08333333333333 0.51756531018189 39.098 > 1 2 K 0.58837364429914 0.08333333333333 0.51756531018189 39.098 > 1 3 K 0.08837364429914 0.41666666666667 0.51756531018189 39.098 > 1 4 K 0.58837364429914 0.41666666666667 0.51756531018189 39.098 > 1 5 K 0.08837364429914 0.75000000000000 0.51756531018189 39.098 > 1 6 K 0.58837364429914 0.75000000000000 0.51756531018189 39.098 > 1 7 K 0.25625879204426 0.08333333333333 0.32252968576870 39.098 > 7 8 K 0.75625879204426 0.08333333333333 0.32252968576870 39.098 > 7 9 K 0.25625879204426 0.41666666666667 0.32252968576870 39.098 > 7 10 K 0.75625879204426 0.41666666666667 0.32252968576870 39.098 > 7 11 K 0.25625879204426 0.75000000000000 0.32252968576870 39.098 > 7 12 K 0.75625879204426 0.75000000000000 0.32252968576870 39.098 > 7 13 K 0.41162635570086 0.25000000000000 0.48243468981811 39.098 > 13 14 K 0.91162635570086 0.25000000000000 0.48243468981811 39.098 > 13 15 K 0.41162635570086 0.58333333333333 0.48243468981811 39.098 > 13 16 K 0.91162635570086 0.58333333333333 0.48243468981811 39.098 > 13 17 K 0.41162635570086 0.91666666666667 0.48243468981811 39.098 > 13 18 K 0.91162635570086 0.91666666666667 0.48243468981811 39.098 > 13 19 K 0.24374120795574 0.25000000000000 0.67747031423130 39.098 > 19 20 K 0.74374120795574 0.25000000000000 0.67747031423130 39.098 > 19 21 K 0.24374120795574 0.58333333333333 0.67747031423130 39.098 > 19 22 K 0.74374120795574 0.58333333333333 0.67747031423130 39.098 > 19 23 K 0.24374120795574 0.91666666666667 0.67747031423130 39.098 > 19 24 K 0.74374120795574 0.91666666666667 0.67747031423130 39.098 > 19 25 K 0.49374120795574 0.25000000000000 0.82252968576870 39.098 > 25 26 K 0.99374120795574 0.25000000000000 0.82252968576870 39.098 > 25 27 K 0.49374120795574 0.58333333333333 0.82252968576870 39.098 > 25 28 K 0.99374120795574 0.58333333333333 0.82252968576870 39.098 > 25 29 K 0.49374120795574 0.91666666666667 0.82252968576870 39.098 > 25 30 K 0.99374120795574 0.91666666666667 0.82252968576870 39.098 > 25 31 K 0.33837364429914 0.08333333333333 0.98243468981811 39.098 > 31 32 K 0.83837364429914 0.08333333333333 0.98243468981811 39.098 > 31 33 K 0.33837364429914 0.41666666666667 0.98243468981811 39.098 > 31 34 K 0.83837364429914 0.41666666666667 0.98243468981811 39.098 > 31 35 K 0.33837364429914 0.75000000000000 0.98243468981811 39.098 > 31 36 K 0.83837364429914 0.75000000000000 0.98243468981811 39.098 > 31 37 K 0.16162635570086 0.25000000000000 0.01756531018189 39.098 > 37 38 K 0.66162635570086 0.25000000000000 0.01756531018189 39.098 > 37 39 K 0.16162635570086 0.58333333333333 0.01756531018189 39.098 > 37 40 K 0.66162635570086 0.58333333333333 0.01756531018189 39.098 > 37 41 K 0.16162635570086 0.91666666666667 0.01756531018189 39.098 > 37 42 K 0.66162635570086 0.91666666666667 0.01756531018189 39.098 > 37 43 K 0.00625879204426 0.08333333333333 0.17747031423130 39.098 > 43 44 K 0.50625879204426 0.08333333333333 0.17747031423130 39.098 > 43 45 K 0.00625879204426 0.41666666666667 0.17747031423130 39.098 > 43 46 K 0.50625879204426 0.41666666666667 0.17747031423130 39.098 > 43 47 K 0.00625879204426 0.75000000000000 0.17747031423130 39.098 > 43 48 K 0.50625879204426 0.75000000000000 0.17747031423130 39.098 > 43 49 Cu 0.37203830441229 0.25000000000000 0.19448814189676 63.546 > 49 50 Cu 0.87203830441229 0.25000000000000 0.19448814189676 63.546 > 49 51 Cu 0.37203830441229 0.58333333333333 0.19448814189676 63.546 > 49 52 Cu 0.87203830441229 0.58333333333333 0.19448814189676 63.546 > 49 53 Cu 0.37203830441229 0.91666666666667 0.19448814189676 63.546 > 49 54 Cu 0.87203830441229 0.91666666666667 0.19448814189676 63.546 > 49 55 Cu 0.12203830441229 0.25000000000000 0.30551185810324 63.546 > 55 56 Cu 0.62203830441229 0.25000000000000 0.30551185810324 63.546 > 55 57 Cu 0.12203830441229 0.58333333333333 0.30551185810324 63.546 > 55 58 Cu 0.62203830441229 0.58333333333333 0.30551185810324 63.546 > 55 59 Cu 0.12203830441229 0.91666666666667 0.30551185810324 63.546 > 55 60 Cu 0.62203830441229 0.91666666666667 0.30551185810324 63.546 > 55 61 Cu 0.12796169558771 0.08333333333333 0.80551185810324 63.546 > 61 62 Cu 0.62796169558771 0.08333333333333 0.80551185810324 63.546 > 61 63 Cu 0.12796169558771 0.41666666666667 0.80551185810324 63.546 > 61 64 Cu 0.62796169558771 0.41666666666667 0.80551185810324 63.546 > 61 65 Cu 0.12796169558771 0.75000000000000 0.80551185810324 63.546 > 61 66 Cu 0.62796169558771 0.75000000000000 0.80551185810324 63.546 > 61 67 Cu 0.37796169558771 0.08333333333333 0.69448814189676 63.546 > 67 68 Cu 0.87796169558771 0.08333333333333 0.69448814189676 63.546 > 67 69 Cu 0.37796169558771 0.41666666666667 0.69448814189676 63.546 > 67 70 Cu 0.87796169558771 0.41666666666667 0.69448814189676 63.546 > 67 71 Cu 0.37796169558771 0.75000000000000 0.69448814189676 63.546 > 67 72 Cu 0.87796169558771 0.75000000000000 0.69448814189676 63.546 > 67 73 Br 0.36264598270143 0.25000000000000 0.78729122940033 79.904 > 73 74 Br 0.86264598270143 0.25000000000000 0.78729122940033 79.904 > 73 75 Br 0.36264598270143 0.58333333333333 0.78729122940033 79.904 > 73 76 Br 0.86264598270143 0.58333333333333 0.78729122940033 79.904 > 73 77 Br 0.36264598270143 0.91666666666667 0.78729122940033 79.904 > 73 78 Br 0.86264598270143 0.91666666666667 0.78729122940033 79.904 > 73 79 Br 0.11264598270143 0.25000000000000 0.71270877059967 79.904 > 79 80 Br 0.61264598270143 0.25000000000000 0.71270877059967 79.904 > 79 81 Br 0.11264598270143 0.58333333333333 0.71270877059967 79.904 > 79 82 Br 0.61264598270143 0.58333333333333 0.71270877059967 79.904 > 79 83 Br 0.11264598270143 0.91666666666667 0.71270877059967 79.904 > 79 84 Br 0.61264598270143 0.91666666666667 0.71270877059967 79.904 > 79 85 Br 0.22016743070921 0.08333333333333 0.86200658384797 79.904 > 85 86 Br 0.72016743070921 0.08333333333333 0.86200658384797 79.904 > 85 87 Br 0.22016743070921 0.41666666666667 0.86200658384797 79.904 > 85 88 Br 0.72016743070921 0.41666666666667 0.86200658384797 79.904 > 85 89 Br 0.22016743070921 0.75000000000000 0.86200658384797 79.904 > 85 90 Br 0.72016743070921 0.75000000000000 0.86200658384797 79.904 > 85 91 Br 0.47016743070921 0.08333333333333 0.63799341615203 79.904 > 91 92 Br 0.97016743070921 0.08333333333333 0.63799341615203 79.904 > 91 93 Br 0.47016743070921 0.41666666666667 0.63799341615203 79.904 > 91 94 Br 0.97016743070921 0.41666666666667 0.63799341615203 79.904 > 91 95 Br 0.47016743070921 0.75000000000000 0.63799341615203 79.904 > 91 96 Br 0.97016743070921 0.75000000000000 0.63799341615203 79.904 > 91 97 Br 0.38735401729857 0.08333333333333 0.28729122940033 79.904 > 97 98 Br 0.88735401729857 0.08333333333333 0.28729122940033 79.904 > 97 99 Br 0.38735401729857 0.41666666666667 0.28729122940033 79.904 > 97 100 Br 0.88735401729857 0.41666666666667 0.28729122940033 79.904 > 97 101 Br 0.38735401729857 0.75000000000000 0.28729122940033 79.904 > 97 102 Br 0.88735401729857 0.75000000000000 0.28729122940033 79.904 > 97 103 Br 0.13735401729857 0.08333333333333 0.21270877059967 79.904 > 103 104 Br 0.63735401729857 0.08333333333333 0.21270877059967 79.904 > 103 105 Br 0.13735401729857 0.41666666666667 0.21270877059967 79.904 > 103 106 Br 0.63735401729857 0.41666666666667 0.21270877059967 79.904 > 103 107 Br 0.13735401729857 0.75000000000000 0.21270877059967 79.904 > 103 108 Br 0.63735401729857 0.75000000000000 0.21270877059967 79.904 > 103 109 Br 0.31653288719333 0.08333333333333 0.55214958679791 79.904 > 109 110 Br 0.81653288719333 0.08333333333333 0.55214958679791 79.904 > 109 111 Br 0.31653288719333 0.41666666666667 0.55214958679791 79.904 > 109 112 Br 0.81653288719333 0.41666666666667 0.55214958679791 79.904 > 109 113 Br 0.31653288719333 0.75000000000000 0.55214958679791 79.904 > 109 114 Br 0.81653288719333 0.75000000000000 0.55214958679791 79.904 > 109 115 Br 0.06653288719333 0.08333333333333 0.94785041320209 79.904 > 115 116 Br 0.56653288719333 0.08333333333333 0.94785041320209 79.904 > 115 117 Br 0.06653288719333 0.41666666666667 0.94785041320209 79.904 > 115 118 Br 0.56653288719333 0.41666666666667 0.94785041320209 79.904 > 115 119 Br 0.06653288719333 0.75000000000000 0.94785041320209 79.904 > 115 120 Br 0.56653288719333 0.75000000000000 0.94785041320209 79.904 > 115 121 Br 0.02983256929079 0.25000000000000 0.36200658384797 79.904 > 121 122 Br 0.52983256929079 0.25000000000000 0.36200658384797 79.904 > 121 123 Br 0.02983256929079 0.58333333333333 0.36200658384797 79.904 > 121 124 Br 0.52983256929079 0.58333333333333 0.36200658384797 79.904 > 121 125 Br 0.02983256929079 0.91666666666667 0.36200658384797 79.904 > 121 126 Br 0.52983256929079 0.91666666666667 0.36200658384797 79.904 > 121 127 Br 0.43346711280667 0.25000000000000 0.05214958679791 79.904 > 127 128 Br 0.93346711280667 0.25000000000000 0.05214958679791 79.904 > 127 129 Br 0.43346711280667 0.58333333333333 0.05214958679791 79.904 > 127 130 Br 0.93346711280667 0.58333333333333 0.05214958679791 79.904 > 127 131 Br 0.43346711280667 0.91666666666667 0.05214958679791 79.904 > 127 132 Br 0.93346711280667 0.91666666666667 0.05214958679791 79.904 > 127 133 Br 0.18346711280667 0.25000000000000 0.44785041320209 79.904 > 133 134 Br 0.68346711280667 0.25000000000000 0.44785041320209 79.904 > 133 135 Br 0.18346711280667 0.58333333333333 0.44785041320209 79.904 > 133 136 Br 0.68346711280667 0.58333333333333 0.44785041320209 79.904 > 133 137 Br 0.18346711280667 0.91666666666667 0.44785041320209 79.904 > 133 138 Br 0.68346711280667 0.91666666666667 0.44785041320209 79.904 > 133 139 Br 0.27983256929079 0.25000000000000 0.13799341615203 79.904 > 139 140 Br 0.77983256929079 0.25000000000000 0.13799341615203 79.904 > 139 141 Br 0.27983256929079 0.58333333333333 0.13799341615203 79.904 > 139 142 Br 0.77983256929079 0.58333333333333 0.13799341615203 79.904 > 139 143 Br 0.27983256929079 0.91666666666667 0.13799341615203 79.904 > 139 144 Br 0.77983256929079 0.91666666666667 0.13799341615203 79.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3210572 0.0000000 0.0000000 0.0000000 3.6652189 0.0000000 0.0000000 0.0000000 3.2249405 -------------------------- Born effective charges -------------------------- 1 K 1.1012299 0.0000000 -0.1089068 0.0000000 1.2181153 0.0000000 -0.0425712 0.0000000 1.3910750 2 K 1.3627537 0.0000000 -0.1427522 0.0000000 1.0554412 0.0000000 -0.1479159 0.0000000 1.1664874 3 K 1.1012299 0.0000000 -0.1089068 0.0000000 1.2181153 0.0000000 -0.0425712 0.0000000 1.3910750 4 K 1.3627537 0.0000000 -0.1427522 0.0000000 1.0554412 0.0000000 -0.1479159 0.0000000 1.1664874 5 K 1.3627537 0.0000000 0.1427522 0.0000000 1.0554412 0.0000000 0.1479159 0.0000000 1.1664874 6 K 1.1012299 0.0000000 0.1089068 0.0000000 1.2181153 0.0000000 0.0425712 0.0000000 1.3910750 7 K 1.1012299 0.0000000 0.1089068 0.0000000 1.2181153 0.0000000 0.0425712 0.0000000 1.3910750 8 K 1.3627537 0.0000000 0.1427522 0.0000000 1.0554412 0.0000000 0.1479159 0.0000000 1.1664874 9 Cu 0.9091913 0.0000000 -0.0022741 0.0000000 1.2462486 0.0000000 -0.0625012 0.0000000 0.6970970 10 Cu 0.9091913 0.0000000 0.0022741 0.0000000 1.2462486 0.0000000 0.0625012 0.0000000 0.6970970 11 Cu 0.9091913 0.0000000 -0.0022741 0.0000000 1.2462486 0.0000000 -0.0625012 0.0000000 0.6970970 12 Cu 0.9091913 0.0000000 0.0022741 0.0000000 1.2462486 0.0000000 0.0625012 0.0000000 0.6970970 13 Br -0.8516452 0.0000000 0.0685990 0.0000000 -1.6505279 0.0000000 0.0216215 0.0000000 -0.9999457 14 Br -0.8516452 0.0000000 -0.0685990 0.0000000 -1.6505279 0.0000000 -0.0216215 0.0000000 -0.9999457 15 Br -1.3540023 0.0000000 -0.1161123 0.0000000 -0.9359027 0.0000000 0.0060646 0.0000000 -1.0274443 16 Br -1.3540023 0.0000000 0.1161123 0.0000000 -0.9359027 0.0000000 -0.0060646 0.0000000 -1.0274443 17 Br -0.8516452 0.0000000 -0.0685990 0.0000000 -1.6505279 0.0000000 -0.0216215 0.0000000 -0.9999457 18 Br -0.8516452 0.0000000 0.0685990 0.0000000 -1.6505279 0.0000000 0.0216215 0.0000000 -0.9999457 19 Br -1.1675274 0.0000000 -0.1382975 0.0000000 -0.9333744 0.0000000 -0.1420240 0.0000000 -1.2272693 20 Br -1.1675274 0.0000000 0.1382975 0.0000000 -0.9333744 0.0000000 0.1420240 0.0000000 -1.2272693 21 Br -1.3540023 0.0000000 0.1161123 0.0000000 -0.9359027 0.0000000 -0.0060646 0.0000000 -1.0274443 22 Br -1.1675274 0.0000000 0.1382975 0.0000000 -0.9333744 0.0000000 0.1420240 0.0000000 -1.2272693 23 Br -1.1675274 0.0000000 -0.1382975 0.0000000 -0.9333744 0.0000000 -0.1420240 0.0000000 -1.2272693 24 Br -1.3540023 0.0000000 -0.1161123 0.0000000 -0.9359027 0.0000000 0.0060646 0.0000000 -1.0274443 ---------------------------------------------------------------------------- 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[ 7, 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[ 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[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 19:27:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:27:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.551492220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.253034869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): 1 K 0.17674728859828 0.25000000000000 0.51756531018189 39.098 2 K 0.51251758408853 0.25000000000000 0.32252968576870 39.098 3 K 0.82325271140172 0.75000000000000 0.48243468981811 39.098 4 K 0.48748241591147 0.75000000000000 0.67747031423130 39.098 5 K 0.98748241591147 0.75000000000000 0.82252968576870 39.098 6 K 0.67674728859828 0.25000000000000 0.98243468981811 39.098 7 K 0.32325271140172 0.75000000000000 0.01756531018189 39.098 8 K 0.01251758408853 0.25000000000000 0.17747031423130 39.098 9 Cu 0.74407660882458 0.75000000000000 0.19448814189676 63.546 10 Cu 0.24407660882458 0.75000000000000 0.30551185810324 63.546 11 Cu 0.25592339117542 0.25000000000000 0.80551185810324 63.546 12 Cu 0.75592339117542 0.25000000000000 0.69448814189676 63.546 13 Br 0.72529196540286 0.75000000000000 0.78729122940033 79.904 14 Br 0.22529196540286 0.75000000000000 0.71270877059967 79.904 15 Br 0.44033486141842 0.25000000000000 0.86200658384797 79.904 16 Br 0.94033486141842 0.25000000000000 0.63799341615203 79.904 17 Br 0.77470803459714 0.25000000000000 0.28729122940033 79.904 18 Br 0.27470803459714 0.25000000000000 0.21270877059967 79.904 19 Br 0.63306577438666 0.25000000000000 0.55214958679791 79.904 20 Br 0.13306577438666 0.25000000000000 0.94785041320209 79.904 21 Br 0.05966513858158 0.75000000000000 0.36200658384797 79.904 22 Br 0.86693422561334 0.75000000000000 0.05214958679791 79.904 23 Br 0.36693422561334 0.75000000000000 0.44785041320209 79.904 24 Br 0.55966513858158 0.75000000000000 0.13799341615203 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 25.102984440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.759104609999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.140856540000003 Atomic positions (fractional): 1 K 0.08837364429914 0.08333333333333 0.51756531018189 39.098 > 1 2 K 0.58837364429914 0.08333333333333 0.51756531018189 39.098 > 1 3 K 0.08837364429914 0.41666666666667 0.51756531018189 39.098 > 1 4 K 0.58837364429914 0.41666666666667 0.51756531018189 39.098 > 1 5 K 0.08837364429914 0.75000000000000 0.51756531018189 39.098 > 1 6 K 0.58837364429914 0.75000000000000 0.51756531018189 39.098 > 1 7 K 0.25625879204426 0.08333333333333 0.32252968576870 39.098 > 7 8 K 0.75625879204426 0.08333333333333 0.32252968576870 39.098 > 7 9 K 0.25625879204426 0.41666666666667 0.32252968576870 39.098 > 7 10 K 0.75625879204426 0.41666666666667 0.32252968576870 39.098 > 7 11 K 0.25625879204426 0.75000000000000 0.32252968576870 39.098 > 7 12 K 0.75625879204426 0.75000000000000 0.32252968576870 39.098 > 7 13 K 0.41162635570086 0.25000000000000 0.48243468981811 39.098 > 13 14 K 0.91162635570086 0.25000000000000 0.48243468981811 39.098 > 13 15 K 0.41162635570086 0.58333333333333 0.48243468981811 39.098 > 13 16 K 0.91162635570086 0.58333333333333 0.48243468981811 39.098 > 13 17 K 0.41162635570086 0.91666666666667 0.48243468981811 39.098 > 13 18 K 0.91162635570086 0.91666666666667 0.48243468981811 39.098 > 13 19 K 0.24374120795574 0.25000000000000 0.67747031423130 39.098 > 19 20 K 0.74374120795574 0.25000000000000 0.67747031423130 39.098 > 19 21 K 0.24374120795574 0.58333333333333 0.67747031423130 39.098 > 19 22 K 0.74374120795574 0.58333333333333 0.67747031423130 39.098 > 19 23 K 0.24374120795574 0.91666666666667 0.67747031423130 39.098 > 19 24 K 0.74374120795574 0.91666666666667 0.67747031423130 39.098 > 19 25 K 0.49374120795574 0.25000000000000 0.82252968576870 39.098 > 25 26 K 0.99374120795574 0.25000000000000 0.82252968576870 39.098 > 25 27 K 0.49374120795574 0.58333333333333 0.82252968576870 39.098 > 25 28 K 0.99374120795574 0.58333333333333 0.82252968576870 39.098 > 25 29 K 0.49374120795574 0.91666666666667 0.82252968576870 39.098 > 25 30 K 0.99374120795574 0.91666666666667 0.82252968576870 39.098 > 25 31 K 0.33837364429914 0.08333333333333 0.98243468981811 39.098 > 31 32 K 0.83837364429914 0.08333333333333 0.98243468981811 39.098 > 31 33 K 0.33837364429914 0.41666666666667 0.98243468981811 39.098 > 31 34 K 0.83837364429914 0.41666666666667 0.98243468981811 39.098 > 31 35 K 0.33837364429914 0.75000000000000 0.98243468981811 39.098 > 31 36 K 0.83837364429914 0.75000000000000 0.98243468981811 39.098 > 31 37 K 0.16162635570086 0.25000000000000 0.01756531018189 39.098 > 37 38 K 0.66162635570086 0.25000000000000 0.01756531018189 39.098 > 37 39 K 0.16162635570086 0.58333333333333 0.01756531018189 39.098 > 37 40 K 0.66162635570086 0.58333333333333 0.01756531018189 39.098 > 37 41 K 0.16162635570086 0.91666666666667 0.01756531018189 39.098 > 37 42 K 0.66162635570086 0.91666666666667 0.01756531018189 39.098 > 37 43 K 0.00625879204426 0.08333333333333 0.17747031423130 39.098 > 43 44 K 0.50625879204426 0.08333333333333 0.17747031423130 39.098 > 43 45 K 0.00625879204426 0.41666666666667 0.17747031423130 39.098 > 43 46 K 0.50625879204426 0.41666666666667 0.17747031423130 39.098 > 43 47 K 0.00625879204426 0.75000000000000 0.17747031423130 39.098 > 43 48 K 0.50625879204426 0.75000000000000 0.17747031423130 39.098 > 43 49 Cu 0.37203830441229 0.25000000000000 0.19448814189676 63.546 > 49 50 Cu 0.87203830441229 0.25000000000000 0.19448814189676 63.546 > 49 51 Cu 0.37203830441229 0.58333333333333 0.19448814189676 63.546 > 49 52 Cu 0.87203830441229 0.58333333333333 0.19448814189676 63.546 > 49 53 Cu 0.37203830441229 0.91666666666667 0.19448814189676 63.546 > 49 54 Cu 0.87203830441229 0.91666666666667 0.19448814189676 63.546 > 49 55 Cu 0.12203830441229 0.25000000000000 0.30551185810324 63.546 > 55 56 Cu 0.62203830441229 0.25000000000000 0.30551185810324 63.546 > 55 57 Cu 0.12203830441229 0.58333333333333 0.30551185810324 63.546 > 55 58 Cu 0.62203830441229 0.58333333333333 0.30551185810324 63.546 > 55 59 Cu 0.12203830441229 0.91666666666667 0.30551185810324 63.546 > 55 60 Cu 0.62203830441229 0.91666666666667 0.30551185810324 63.546 > 55 61 Cu 0.12796169558771 0.08333333333333 0.80551185810324 63.546 > 61 62 Cu 0.62796169558771 0.08333333333333 0.80551185810324 63.546 > 61 63 Cu 0.12796169558771 0.41666666666667 0.80551185810324 63.546 > 61 64 Cu 0.62796169558771 0.41666666666667 0.80551185810324 63.546 > 61 65 Cu 0.12796169558771 0.75000000000000 0.80551185810324 63.546 > 61 66 Cu 0.62796169558771 0.75000000000000 0.80551185810324 63.546 > 61 67 Cu 0.37796169558771 0.08333333333333 0.69448814189676 63.546 > 67 68 Cu 0.87796169558771 0.08333333333333 0.69448814189676 63.546 > 67 69 Cu 0.37796169558771 0.41666666666667 0.69448814189676 63.546 > 67 70 Cu 0.87796169558771 0.41666666666667 0.69448814189676 63.546 > 67 71 Cu 0.37796169558771 0.75000000000000 0.69448814189676 63.546 > 67 72 Cu 0.87796169558771 0.75000000000000 0.69448814189676 63.546 > 67 73 Br 0.36264598270143 0.25000000000000 0.78729122940033 79.904 > 73 74 Br 0.86264598270143 0.25000000000000 0.78729122940033 79.904 > 73 75 Br 0.36264598270143 0.58333333333333 0.78729122940033 79.904 > 73 76 Br 0.86264598270143 0.58333333333333 0.78729122940033 79.904 > 73 77 Br 0.36264598270143 0.91666666666667 0.78729122940033 79.904 > 73 78 Br 0.86264598270143 0.91666666666667 0.78729122940033 79.904 > 73 79 Br 0.11264598270143 0.25000000000000 0.71270877059967 79.904 > 79 80 Br 0.61264598270143 0.25000000000000 0.71270877059967 79.904 > 79 81 Br 0.11264598270143 0.58333333333333 0.71270877059967 79.904 > 79 82 Br 0.61264598270143 0.58333333333333 0.71270877059967 79.904 > 79 83 Br 0.11264598270143 0.91666666666667 0.71270877059967 79.904 > 79 84 Br 0.61264598270143 0.91666666666667 0.71270877059967 79.904 > 79 85 Br 0.22016743070921 0.08333333333333 0.86200658384797 79.904 > 85 86 Br 0.72016743070921 0.08333333333333 0.86200658384797 79.904 > 85 87 Br 0.22016743070921 0.41666666666667 0.86200658384797 79.904 > 85 88 Br 0.72016743070921 0.41666666666667 0.86200658384797 79.904 > 85 89 Br 0.22016743070921 0.75000000000000 0.86200658384797 79.904 > 85 90 Br 0.72016743070921 0.75000000000000 0.86200658384797 79.904 > 85 91 Br 0.47016743070921 0.08333333333333 0.63799341615203 79.904 > 91 92 Br 0.97016743070921 0.08333333333333 0.63799341615203 79.904 > 91 93 Br 0.47016743070921 0.41666666666667 0.63799341615203 79.904 > 91 94 Br 0.97016743070921 0.41666666666667 0.63799341615203 79.904 > 91 95 Br 0.47016743070921 0.75000000000000 0.63799341615203 79.904 > 91 96 Br 0.97016743070921 0.75000000000000 0.63799341615203 79.904 > 91 97 Br 0.38735401729857 0.08333333333333 0.28729122940033 79.904 > 97 98 Br 0.88735401729857 0.08333333333333 0.28729122940033 79.904 > 97 99 Br 0.38735401729857 0.41666666666667 0.28729122940033 79.904 > 97 100 Br 0.88735401729857 0.41666666666667 0.28729122940033 79.904 > 97 101 Br 0.38735401729857 0.75000000000000 0.28729122940033 79.904 > 97 102 Br 0.88735401729857 0.75000000000000 0.28729122940033 79.904 > 97 103 Br 0.13735401729857 0.08333333333333 0.21270877059967 79.904 > 103 104 Br 0.63735401729857 0.08333333333333 0.21270877059967 79.904 > 103 105 Br 0.13735401729857 0.41666666666667 0.21270877059967 79.904 > 103 106 Br 0.63735401729857 0.41666666666667 0.21270877059967 79.904 > 103 107 Br 0.13735401729857 0.75000000000000 0.21270877059967 79.904 > 103 108 Br 0.63735401729857 0.75000000000000 0.21270877059967 79.904 > 103 109 Br 0.31653288719333 0.08333333333333 0.55214958679791 79.904 > 109 110 Br 0.81653288719333 0.08333333333333 0.55214958679791 79.904 > 109 111 Br 0.31653288719333 0.41666666666667 0.55214958679791 79.904 > 109 112 Br 0.81653288719333 0.41666666666667 0.55214958679791 79.904 > 109 113 Br 0.31653288719333 0.75000000000000 0.55214958679791 79.904 > 109 114 Br 0.81653288719333 0.75000000000000 0.55214958679791 79.904 > 109 115 Br 0.06653288719333 0.08333333333333 0.94785041320209 79.904 > 115 116 Br 0.56653288719333 0.08333333333333 0.94785041320209 79.904 > 115 117 Br 0.06653288719333 0.41666666666667 0.94785041320209 79.904 > 115 118 Br 0.56653288719333 0.41666666666667 0.94785041320209 79.904 > 115 119 Br 0.06653288719333 0.75000000000000 0.94785041320209 79.904 > 115 120 Br 0.56653288719333 0.75000000000000 0.94785041320209 79.904 > 115 121 Br 0.02983256929079 0.25000000000000 0.36200658384797 79.904 > 121 122 Br 0.52983256929079 0.25000000000000 0.36200658384797 79.904 > 121 123 Br 0.02983256929079 0.58333333333333 0.36200658384797 79.904 > 121 124 Br 0.52983256929079 0.58333333333333 0.36200658384797 79.904 > 121 125 Br 0.02983256929079 0.91666666666667 0.36200658384797 79.904 > 121 126 Br 0.52983256929079 0.91666666666667 0.36200658384797 79.904 > 121 127 Br 0.43346711280667 0.25000000000000 0.05214958679791 79.904 > 127 128 Br 0.93346711280667 0.25000000000000 0.05214958679791 79.904 > 127 129 Br 0.43346711280667 0.58333333333333 0.05214958679791 79.904 > 127 130 Br 0.93346711280667 0.58333333333333 0.05214958679791 79.904 > 127 131 Br 0.43346711280667 0.91666666666667 0.05214958679791 79.904 > 127 132 Br 0.93346711280667 0.91666666666667 0.05214958679791 79.904 > 127 133 Br 0.18346711280667 0.25000000000000 0.44785041320209 79.904 > 133 134 Br 0.68346711280667 0.25000000000000 0.44785041320209 79.904 > 133 135 Br 0.18346711280667 0.58333333333333 0.44785041320209 79.904 > 133 136 Br 0.68346711280667 0.58333333333333 0.44785041320209 79.904 > 133 137 Br 0.18346711280667 0.91666666666667 0.44785041320209 79.904 > 133 138 Br 0.68346711280667 0.91666666666667 0.44785041320209 79.904 > 133 139 Br 0.27983256929079 0.25000000000000 0.13799341615203 79.904 > 139 140 Br 0.77983256929079 0.25000000000000 0.13799341615203 79.904 > 139 141 Br 0.27983256929079 0.58333333333333 0.13799341615203 79.904 > 139 142 Br 0.77983256929079 0.58333333333333 0.13799341615203 79.904 > 139 143 Br 0.27983256929079 0.91666666666667 0.13799341615203 79.904 > 139 144 Br 0.77983256929079 0.91666666666667 0.13799341615203 79.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3210572 0.0000000 0.0000000 0.0000000 3.6652189 0.0000000 0.0000000 0.0000000 3.2249405 -------------------------- Born effective charges -------------------------- 1 K 1.1012299 0.0000000 -0.1089068 0.0000000 1.2181153 0.0000000 -0.0425712 0.0000000 1.3910750 2 K 1.3627537 0.0000000 -0.1427522 0.0000000 1.0554412 0.0000000 -0.1479159 0.0000000 1.1664874 3 K 1.1012299 0.0000000 -0.1089068 0.0000000 1.2181153 0.0000000 -0.0425712 0.0000000 1.3910750 4 K 1.3627537 0.0000000 -0.1427522 0.0000000 1.0554412 0.0000000 -0.1479159 0.0000000 1.1664874 5 K 1.3627537 0.0000000 0.1427522 0.0000000 1.0554412 0.0000000 0.1479159 0.0000000 1.1664874 6 K 1.1012299 0.0000000 0.1089068 0.0000000 1.2181153 0.0000000 0.0425712 0.0000000 1.3910750 7 K 1.1012299 0.0000000 0.1089068 0.0000000 1.2181153 0.0000000 0.0425712 0.0000000 1.3910750 8 K 1.3627537 0.0000000 0.1427522 0.0000000 1.0554412 0.0000000 0.1479159 0.0000000 1.1664874 9 Cu 0.9091913 0.0000000 -0.0022741 0.0000000 1.2462486 0.0000000 -0.0625012 0.0000000 0.6970970 10 Cu 0.9091913 0.0000000 0.0022741 0.0000000 1.2462486 0.0000000 0.0625012 0.0000000 0.6970970 11 Cu 0.9091913 0.0000000 -0.0022741 0.0000000 1.2462486 0.0000000 -0.0625012 0.0000000 0.6970970 12 Cu 0.9091913 0.0000000 0.0022741 0.0000000 1.2462486 0.0000000 0.0625012 0.0000000 0.6970970 13 Br -0.8516452 0.0000000 0.0685990 0.0000000 -1.6505279 0.0000000 0.0216215 0.0000000 -0.9999457 14 Br -0.8516452 0.0000000 -0.0685990 0.0000000 -1.6505279 0.0000000 -0.0216215 0.0000000 -0.9999457 15 Br -1.3540023 0.0000000 -0.1161123 0.0000000 -0.9359027 0.0000000 0.0060646 0.0000000 -1.0274443 16 Br -1.3540023 0.0000000 0.1161123 0.0000000 -0.9359027 0.0000000 -0.0060646 0.0000000 -1.0274443 17 Br -0.8516452 0.0000000 -0.0685990 0.0000000 -1.6505279 0.0000000 -0.0216215 0.0000000 -0.9999457 18 Br -0.8516452 0.0000000 0.0685990 0.0000000 -1.6505279 0.0000000 0.0216215 0.0000000 -0.9999457 19 Br -1.1675274 0.0000000 -0.1382975 0.0000000 -0.9333744 0.0000000 -0.1420240 0.0000000 -1.2272693 20 Br -1.1675274 0.0000000 0.1382975 0.0000000 -0.9333744 0.0000000 0.1420240 0.0000000 -1.2272693 21 Br -1.3540023 0.0000000 0.1161123 0.0000000 -0.9359027 0.0000000 -0.0060646 0.0000000 -1.0274443 22 Br -1.1675274 0.0000000 0.1382975 0.0000000 -0.9333744 0.0000000 0.1420240 0.0000000 -1.2272693 23 Br -1.1675274 0.0000000 -0.1382975 0.0000000 -0.9333744 0.0000000 -0.1420240 0.0000000 -1.2272693 24 Br -1.3540023 0.0000000 -0.1161123 0.0000000 -0.9359027 0.0000000 0.0060646 0.0000000 -1.0274443 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 285, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.802 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.311 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.183 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.789 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 14.945 0.000 0.000) 14.945 0.336 ( 16.590 0.000 0.000) 16.590 0.574 ( 27.585 0.000 0.000) 27.585 0.822 ( -9.794 0.000 0.000) 9.794 0.851 ( 4.566 0.000 0.000) 4.566 0.927 ( -10.445 0.000 0.000) 10.445 1.094 ( -5.398 0.000 0.000) 5.398 1.137 ( 0.786 0.000 0.000) 0.786 1.140 ( -4.447 0.000 0.000) 4.447 1.296 ( 0.086 0.000 0.000) 0.086 1.358 ( 1.995 0.000 0.000) 1.995 1.386 ( 0.194 0.000 0.000) 0.194 1.392 ( -4.334 0.000 0.000) 4.334 1.405 ( 2.816 0.000 0.000) 2.816 1.476 ( 2.946 0.000 0.000) 2.946 1.495 ( -1.084 0.000 0.000) 1.084 1.537 ( 8.004 0.000 0.000) 8.004 1.551 ( -4.934 0.000 0.000) 4.934 1.576 ( -10.081 0.000 0.000) 10.081 1.783 ( 4.685 0.000 0.000) 4.685 1.846 ( -5.977 0.000 0.000) 5.977 1.872 ( 2.634 0.000 0.000) 2.634 1.920 ( 6.264 0.000 0.000) 6.264 1.984 ( -3.629 0.000 0.000) 3.629 2.018 ( -3.065 0.000 0.000) 3.065 2.038 ( 6.675 0.000 0.000) 6.675 2.172 ( -3.119 0.000 0.000) 3.119 2.196 ( 8.269 0.000 0.000) 8.269 2.410 ( -1.482 0.000 0.000) 1.482 2.421 ( -6.974 0.000 0.000) 6.974 2.495 ( -1.534 0.000 0.000) 1.534 2.554 ( -5.888 0.000 0.000) 5.888 2.871 ( 2.414 0.000 0.000) 2.414 2.919 ( 6.071 0.000 0.000) 6.071 2.942 ( 3.070 0.000 0.000) 3.070 2.959 ( 0.556 0.000 0.000) 0.556 2.992 ( -2.576 0.000 0.000) 2.576 3.059 ( 2.607 0.000 0.000) 2.607 3.104 ( -0.742 0.000 0.000) 0.742 3.104 ( -4.120 0.000 0.000) 4.120 3.213 ( -7.961 0.000 0.000) 7.961 3.249 ( 1.798 0.000 0.000) 1.798 3.259 ( 2.366 0.000 0.000) 2.366 3.274 ( -5.079 0.000 0.000) 5.079 3.298 ( -0.483 0.000 0.000) 0.483 3.326 ( -0.846 0.000 0.000) 0.846 3.381 ( 3.322 0.000 0.000) 3.322 3.398 ( -1.038 0.000 0.000) 1.038 3.481 ( 1.361 0.000 0.000) 1.361 3.490 ( 1.189 0.000 0.000) 1.189 3.581 ( 3.876 0.000 0.000) 3.876 3.663 ( 1.099 0.000 0.000) 1.099 3.755 ( 0.608 0.000 0.000) 0.608 3.796 ( 1.801 0.000 0.000) 1.801 3.827 ( -0.321 0.000 0.000) 0.321 3.895 ( -2.463 0.000 0.000) 2.463 3.998 ( 0.192 0.000 0.000) 0.192 4.007 ( -0.137 0.000 0.000) 0.137 4.054 ( 0.314 0.000 0.000) 0.314 4.070 ( -0.291 0.000 0.000) 0.291 4.108 ( 6.131 0.000 0.000) 6.131 4.231 ( 4.440 0.000 0.000) 4.440 4.387 ( -5.525 0.000 0.000) 5.525 4.426 ( -2.931 0.000 0.000) 2.931 4.735 ( 1.852 0.000 0.000) 1.852 4.753 ( -0.193 0.000 0.000) 0.193 4.841 ( -1.996 0.000 0.000) 1.996 4.876 ( 1.079 0.000 0.000) 1.079 5.003 ( -0.448 0.000 0.000) 0.448 5.152 ( -2.744 0.000 0.000) 2.744 5.233 ( 4.205 0.000 0.000) 4.205 5.370 ( -2.214 0.000 0.000) 2.214 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -13.221 0.000 0.000) 13.221 0.588 ( 13.221 0.000 0.000) 13.221 0.653 ( -14.838 0.000 0.000) 14.838 0.653 ( 14.838 0.000 0.000) 14.838 0.967 ( -6.643 0.000 0.000) 6.643 0.967 ( 6.643 0.000 0.000) 6.643 1.051 ( -11.912 0.000 0.000) 11.912 1.051 ( 11.912 0.000 0.000) 11.912 1.168 ( -9.158 0.000 0.000) 9.158 1.168 ( 9.158 0.000 0.000) 9.158 1.384 ( -7.775 0.000 0.000) 7.775 1.384 ( 7.775 0.000 0.000) 7.775 1.385 ( -0.507 0.000 0.000) 0.507 1.385 ( 0.507 0.000 0.000) 0.507 1.460 ( -2.427 0.000 0.000) 2.427 1.460 ( 2.427 0.000 0.000) 2.427 1.509 ( -0.816 0.000 0.000) 0.816 1.509 ( 0.816 0.000 0.000) 0.816 1.705 ( -8.204 0.000 0.000) 8.204 1.705 ( 8.204 0.000 0.000) 8.204 1.890 ( -5.491 0.000 0.000) 5.491 1.890 ( 5.491 0.000 0.000) 5.491 1.942 ( -4.092 0.000 0.000) 4.092 1.942 ( 4.092 0.000 0.000) 4.092 2.037 ( -5.054 0.000 0.000) 5.054 2.037 ( 5.054 0.000 0.000) 5.054 2.237 ( -5.881 0.000 0.000) 5.881 2.237 ( 5.881 0.000 0.000) 5.881 2.385 ( -3.240 0.000 0.000) 3.240 2.385 ( 3.240 0.000 0.000) 3.240 2.455 ( -1.690 0.000 0.000) 1.690 2.455 ( 1.690 0.000 0.000) 1.690 2.931 ( -3.306 0.000 0.000) 3.306 2.931 ( 3.306 0.000 0.000) 3.306 2.996 ( -0.563 0.000 0.000) 0.563 2.996 ( 0.563 0.000 0.000) 0.563 3.019 ( -4.296 0.000 0.000) 4.296 3.019 ( 4.296 0.000 0.000) 4.296 3.092 ( -1.763 0.000 0.000) 1.763 3.092 ( 1.763 0.000 0.000) 1.763 3.144 ( -6.145 0.000 0.000) 6.145 3.144 ( 6.145 0.000 0.000) 6.145 3.281 ( -1.275 0.000 0.000) 1.275 3.281 ( 1.275 0.000 0.000) 1.275 3.301 ( -1.722 0.000 0.000) 1.722 3.301 ( 1.722 0.000 0.000) 1.722 3.412 ( -0.635 0.000 0.000) 0.635 3.412 ( 0.635 0.000 0.000) 0.635 3.497 ( -0.123 0.000 0.000) 0.123 3.497 ( 0.123 0.000 0.000) 0.123 3.644 ( -2.494 0.000 0.000) 2.494 3.644 ( 2.494 0.000 0.000) 2.494 3.795 ( -2.688 0.000 0.000) 2.688 3.795 ( 2.688 0.000 0.000) 2.688 3.845 ( -2.532 0.000 0.000) 2.532 3.845 ( 2.532 0.000 0.000) 2.532 4.003 ( -0.232 0.000 0.000) 0.232 4.003 ( 0.232 0.000 0.000) 0.232 4.062 ( -0.432 0.000 0.000) 0.432 4.062 ( 0.432 0.000 0.000) 0.432 4.247 ( -7.146 0.000 0.000) 7.146 4.247 ( 7.146 0.000 0.000) 7.146 4.342 ( -5.129 0.000 0.000) 5.129 4.342 ( 5.129 0.000 0.000) 5.129 4.767 ( -0.353 0.000 0.000) 0.353 4.767 ( 0.353 0.000 0.000) 0.353 4.826 ( -2.417 0.000 0.000) 2.417 4.826 ( 2.417 0.000 0.000) 2.417 5.073 ( -4.844 0.000 0.000) 4.844 5.073 ( 4.844 0.000 0.000) 4.844 5.311 ( -3.534 0.000 0.000) 3.534 5.311 ( 3.534 0.000 0.000) 3.534 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 0.000 14.008 0.000) 14.008 0.286 ( 0.000 15.326 0.000) 15.326 0.571 ( 0.000 28.111 0.000) 28.111 0.852 ( 0.000 4.216 0.000) 4.216 1.058 ( 0.000 2.994 0.000) 2.994 1.062 ( 0.000 10.428 0.000) 10.428 1.166 ( 0.000 -0.620 0.000) 0.620 1.175 ( 0.000 3.278 0.000) 3.278 1.181 ( 0.000 2.745 0.000) 2.745 1.302 ( 0.000 -2.837 0.000) 2.837 1.353 ( 0.000 2.651 0.000) 2.651 1.426 ( 0.000 3.192 0.000) 3.192 1.427 ( 0.000 -1.271 0.000) 1.271 1.436 ( 0.000 4.118 0.000) 4.118 1.441 ( 0.000 6.187 0.000) 6.187 1.543 ( 0.000 9.555 0.000) 9.555 1.581 ( 0.000 6.077 0.000) 6.077 1.591 ( 0.000 -0.908 0.000) 0.908 1.652 ( 0.000 0.072 0.000) 0.072 1.743 ( 0.000 1.864 0.000) 1.864 1.893 ( 0.000 4.009 0.000) 4.009 1.945 ( 0.000 -1.042 0.000) 1.042 1.991 ( 0.000 12.819 0.000) 12.819 2.033 ( 0.000 0.843 0.000) 0.843 2.036 ( 0.000 -1.594 0.000) 1.594 2.039 ( 0.000 3.067 0.000) 3.067 2.062 ( 0.000 4.114 0.000) 4.114 2.186 ( 0.000 -1.204 0.000) 1.204 2.404 ( 0.000 -1.906 0.000) 1.906 2.454 ( 0.000 -4.078 0.000) 4.078 2.492 ( 0.000 -1.017 0.000) 1.017 2.649 ( 0.000 0.089 0.000) 0.089 2.840 ( 0.000 1.911 0.000) 1.911 2.868 ( 0.000 2.199 0.000) 2.199 2.901 ( 0.000 -1.473 0.000) 1.473 2.985 ( 0.000 -3.533 0.000) 3.533 3.018 ( 0.000 5.191 0.000) 5.191 3.038 ( 0.000 7.350 0.000) 7.350 3.097 ( 0.000 7.006 0.000) 7.006 3.122 ( 0.000 -3.964 0.000) 3.964 3.254 ( 0.000 -0.118 0.000) 0.118 3.283 ( 0.000 6.129 0.000) 6.129 3.299 ( 0.000 -1.347 0.000) 1.347 3.339 ( 0.000 3.106 0.000) 3.106 3.354 ( 0.000 4.593 0.000) 4.593 3.382 ( 0.000 3.293 0.000) 3.293 3.401 ( 0.000 -4.107 0.000) 4.107 3.417 ( 0.000 -3.041 0.000) 3.041 3.464 ( 0.000 -1.081 0.000) 1.081 3.481 ( 0.000 -0.064 0.000) 0.064 3.664 ( 0.000 2.487 0.000) 2.487 3.711 ( 0.000 -3.210 0.000) 3.210 3.761 ( 0.000 -2.381 0.000) 2.381 3.767 ( 0.000 -2.154 0.000) 2.154 3.874 ( 0.000 4.557 0.000) 4.557 3.882 ( 0.000 -1.586 0.000) 1.586 3.918 ( 0.000 -0.737 0.000) 0.737 3.998 ( 0.000 -0.619 0.000) 0.619 4.002 ( 0.000 -3.830 0.000) 3.830 4.100 ( 0.000 3.992 0.000) 3.992 4.136 ( 0.000 4.074 0.000) 4.074 4.192 ( 0.000 1.349 0.000) 1.349 4.376 ( 0.000 -6.963 0.000) 6.963 4.660 ( 0.000 -0.742 0.000) 0.742 4.704 ( 0.000 -1.216 0.000) 1.216 4.776 ( 0.000 -1.113 0.000) 1.113 4.789 ( 0.000 0.077 0.000) 0.077 4.797 ( 0.000 -0.753 0.000) 0.753 5.017 ( 0.000 -3.044 0.000) 3.044 5.050 ( 0.000 -2.257 0.000) 2.257 5.148 ( 0.000 -2.198 0.000) 2.198 5.157 ( 0.000 -2.213 0.000) 2.213 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 12.197 9.622 0.000) 15.535 0.478 ( 12.235 10.669 0.000) 16.233 0.766 ( 17.895 18.770 0.000) 25.934 0.855 ( -1.342 1.926 0.000) 2.347 0.925 ( -10.315 7.781 0.000) 12.921 1.010 ( -4.098 6.779 0.000) 7.922 1.088 ( -5.137 0.608 0.000) 5.173 1.158 ( -0.187 2.182 0.000) 2.190 1.160 ( -2.925 3.044 0.000) 4.222 1.293 ( -0.823 1.301 0.000) 1.540 1.348 ( 1.076 0.925 0.000) 1.419 1.420 ( -0.380 0.554 0.000) 0.672 1.459 ( 2.435 2.789 0.000) 3.702 1.479 ( 2.258 5.302 0.000) 5.763 1.535 ( 1.938 8.300 0.000) 8.523 1.563 ( -0.647 6.199 0.000) 6.233 1.564 ( -4.641 1.981 0.000) 5.046 1.579 ( 5.785 4.705 0.000) 7.457 1.612 ( -3.975 3.278 0.000) 5.152 1.752 ( 3.188 0.133 0.000) 3.191 1.876 ( -4.006 2.537 0.000) 4.742 1.908 ( -2.060 4.530 0.000) 4.976 1.976 ( -4.124 -2.023 0.000) 4.593 2.010 ( -1.372 0.097 0.000) 1.375 2.027 ( 4.960 -0.457 0.000) 4.981 2.036 ( 2.965 8.660 0.000) 9.154 2.162 ( -1.699 -0.663 0.000) 1.824 2.208 ( 6.183 0.952 0.000) 6.256 2.387 ( -0.874 -1.532 0.000) 1.764 2.411 ( -5.850 -0.500 0.000) 5.871 2.466 ( 0.260 -2.053 0.000) 2.070 2.559 ( -6.174 0.715 0.000) 6.216 2.907 ( 3.086 -0.013 0.000) 3.086 2.910 ( 4.520 -0.483 0.000) 4.545 2.940 ( 3.519 -0.146 0.000) 3.522 2.991 ( -0.124 6.069 0.000) 6.070 3.015 ( 2.377 -2.642 0.000) 3.554 3.073 ( -1.555 6.541 0.000) 6.723 3.090 ( 1.181 2.325 0.000) 2.608 3.120 ( -2.078 -0.134 0.000) 2.082 3.182 ( -6.066 -1.436 0.000) 6.234 3.255 ( -4.764 -1.357 0.000) 4.954 3.275 ( 0.457 2.826 0.000) 2.863 3.316 ( 0.817 4.189 0.000) 4.268 3.317 ( -3.287 1.282 0.000) 3.528 3.372 ( -1.344 4.850 0.000) 5.033 3.430 ( 3.023 3.536 0.000) 4.652 3.447 ( 1.219 -2.051 0.000) 2.386 3.461 ( 2.587 -2.182 0.000) 3.384 3.524 ( -1.251 0.663 0.000) 1.415 3.653 ( -2.087 5.889 0.000) 6.248 3.664 ( 0.520 -0.617 0.000) 0.807 3.730 ( 0.606 -1.008 0.000) 1.176 3.777 ( 2.337 -1.409 0.000) 2.729 3.818 ( -2.237 0.578 0.000) 2.310 3.879 ( -2.191 -1.440 0.000) 2.622 3.982 ( 2.153 -1.947 0.000) 2.903 3.999 ( 0.082 -0.701 0.000) 0.706 4.061 ( 4.800 -2.461 0.000) 5.394 4.100 ( 0.144 3.816 0.000) 3.819 4.135 ( 0.389 3.645 0.000) 3.666 4.241 ( 4.489 1.282 0.000) 4.669 4.327 ( -4.564 -5.884 0.000) 7.446 4.481 ( -7.293 3.626 0.000) 8.145 4.722 ( 1.790 -1.259 0.000) 2.188 4.752 ( -0.570 -0.128 0.000) 0.584 4.809 ( -0.732 -2.678 0.000) 2.776 4.856 ( 0.485 -1.943 0.000) 2.003 4.983 ( 0.069 -1.852 0.000) 1.853 5.123 ( -2.351 -2.930 0.000) 3.757 5.198 ( 3.388 -3.209 0.000) 4.666 5.221 ( 5.592 -8.514 0.000) 10.186 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -3.859 5.160 0.000) 6.444 0.677 ( 3.859 5.160 0.000) 6.444 0.724 ( -2.566 8.776 0.000) 9.143 0.724 ( 2.566 8.776 0.000) 9.143 0.996 ( -4.148 4.074 0.000) 5.814 0.996 ( 4.148 4.074 0.000) 5.814 1.115 ( -2.908 4.648 0.000) 5.482 1.115 ( 2.908 4.648 0.000) 5.482 1.199 ( -13.421 5.063 0.000) 14.344 1.199 ( 13.421 5.063 0.000) 14.344 1.361 ( -5.382 0.691 0.000) 5.426 1.361 ( 5.382 0.691 0.000) 5.426 1.500 ( -1.977 2.878 0.000) 3.492 1.500 ( 1.977 2.878 0.000) 3.492 1.524 ( -2.394 5.421 0.000) 5.926 1.524 ( 2.394 5.421 0.000) 5.926 1.547 ( -0.584 8.257 0.000) 8.278 1.547 ( 0.584 8.257 0.000) 8.278 1.736 ( -7.839 3.400 0.000) 8.545 1.736 ( 7.839 3.400 0.000) 8.545 1.866 ( -6.128 -2.098 0.000) 6.477 1.866 ( 6.128 -2.098 0.000) 6.477 1.944 ( -3.371 1.240 0.000) 3.592 1.944 ( 3.371 1.240 0.000) 3.592 2.082 ( -1.510 3.631 0.000) 3.932 2.082 ( 1.510 3.631 0.000) 3.932 2.212 ( -5.302 -2.246 0.000) 5.758 2.212 ( 5.302 -2.246 0.000) 5.758 2.381 ( -0.777 0.004 0.000) 0.777 2.381 ( 0.777 0.004 0.000) 0.777 2.460 ( -1.551 0.461 0.000) 1.618 2.460 ( 1.551 0.461 0.000) 1.618 2.965 ( -0.602 -0.960 0.000) 1.133 2.965 ( 0.602 -0.960 0.000) 1.133 3.009 ( -2.129 4.662 0.000) 5.125 3.009 ( 2.129 4.662 0.000) 5.125 3.028 ( -4.830 -0.038 0.000) 4.830 3.028 ( 4.830 -0.038 0.000) 4.830 3.088 ( -0.951 0.619 0.000) 1.134 3.088 ( 0.951 0.619 0.000) 1.134 3.132 ( -5.386 0.623 0.000) 5.422 3.132 ( 5.386 0.623 0.000) 5.422 3.307 ( -0.386 1.069 0.000) 1.137 3.307 ( 0.386 1.069 0.000) 1.137 3.333 ( -1.910 4.181 0.000) 4.597 3.333 ( 1.910 4.181 0.000) 4.597 3.458 ( -0.189 1.303 0.000) 1.317 3.458 ( 0.189 1.303 0.000) 1.317 3.496 ( -1.034 0.941 0.000) 1.398 3.496 ( 1.034 0.941 0.000) 1.398 3.665 ( -0.953 0.947 0.000) 1.344 3.665 ( 0.953 0.947 0.000) 1.344 3.761 ( -2.873 -1.393 0.000) 3.193 3.761 ( 2.873 -1.393 0.000) 3.193 3.832 ( -2.645 -0.854 0.000) 2.779 3.832 ( 2.645 -0.854 0.000) 2.779 3.999 ( -0.157 -0.930 0.000) 0.943 3.999 ( 0.157 -0.930 0.000) 0.943 4.105 ( -0.140 3.481 0.000) 3.484 4.105 ( 0.140 3.481 0.000) 3.484 4.210 ( -6.284 -3.545 0.000) 7.215 4.210 ( 6.284 -3.545 0.000) 7.215 4.354 ( -6.083 1.292 0.000) 6.219 4.354 ( 6.083 1.292 0.000) 6.219 4.755 ( -0.145 -1.121 0.000) 1.130 4.755 ( 0.145 -1.121 0.000) 1.130 4.808 ( -2.319 -1.674 0.000) 2.860 4.808 ( 2.319 -1.674 0.000) 2.860 5.050 ( -4.518 -2.219 0.000) 5.034 5.050 ( 4.518 -2.219 0.000) 5.034 5.251 ( -1.374 -5.215 0.000) 5.393 5.251 ( 1.374 -5.215 0.000) 5.393 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 0.000 13.530 0.000) 13.530 0.602 ( 0.000 16.753 0.000) 16.753 0.951 ( 0.000 6.004 0.000) 6.004 1.069 ( 0.000 20.957 0.000) 20.957 1.137 ( 0.000 1.677 0.000) 1.677 1.141 ( 0.000 5.374 0.000) 5.374 1.201 ( 0.000 -1.899 0.000) 1.899 1.278 ( 0.000 0.713 0.000) 0.713 1.278 ( 0.000 8.269 0.000) 8.269 1.348 ( 0.000 13.074 0.000) 13.074 1.403 ( 0.000 2.526 0.000) 2.526 1.407 ( 0.000 2.145 0.000) 2.145 1.537 ( 0.000 7.054 0.000) 7.054 1.548 ( 0.000 5.097 0.000) 5.097 1.552 ( 0.000 7.339 0.000) 7.339 1.625 ( 0.000 2.345 0.000) 2.345 1.684 ( 0.000 3.444 0.000) 3.444 1.733 ( 0.000 8.820 0.000) 8.820 1.787 ( 0.000 14.234 0.000) 14.234 1.819 ( 0.000 5.192 0.000) 5.192 1.922 ( 0.000 -1.078 0.000) 1.078 1.980 ( 0.000 4.454 0.000) 4.454 1.984 ( 0.000 -3.501 0.000) 3.501 2.044 ( 0.000 -0.009 0.000) 0.009 2.108 ( 0.000 3.337 0.000) 3.337 2.147 ( 0.000 -2.770 0.000) 2.770 2.163 ( 0.000 5.666 0.000) 5.666 2.233 ( 0.000 11.009 0.000) 11.009 2.362 ( 0.000 -4.921 0.000) 4.921 2.372 ( 0.000 -1.123 0.000) 1.123 2.489 ( 0.000 1.338 0.000) 1.338 2.668 ( 0.000 2.024 0.000) 2.024 2.859 ( 0.000 -2.409 0.000) 2.409 2.905 ( 0.000 4.538 0.000) 4.538 2.923 ( 0.000 3.110 0.000) 3.110 2.926 ( 0.000 -2.321 0.000) 2.321 3.035 ( 0.000 -4.361 0.000) 4.361 3.136 ( 0.000 6.059 0.000) 6.059 3.191 ( 0.000 -4.831 0.000) 4.831 3.213 ( 0.000 9.523 0.000) 9.523 3.222 ( 0.000 1.081 0.000) 1.081 3.260 ( 0.000 -2.449 0.000) 2.449 3.327 ( 0.000 2.098 0.000) 2.098 3.350 ( 0.000 -2.809 0.000) 2.809 3.422 ( 0.000 -0.030 0.000) 0.030 3.435 ( 0.000 2.041 0.000) 2.041 3.440 ( 0.000 7.867 0.000) 7.867 3.456 ( 0.000 7.314 0.000) 7.314 3.487 ( 0.000 5.014 0.000) 5.014 3.500 ( 0.000 1.434 0.000) 1.434 3.620 ( 0.000 -6.169 0.000) 6.169 3.717 ( 0.000 -2.041 0.000) 2.041 3.725 ( 0.000 -0.425 0.000) 0.425 3.736 ( 0.000 3.910 0.000) 3.910 3.843 ( 0.000 -2.226 0.000) 2.226 3.896 ( 0.000 -0.991 0.000) 0.991 3.917 ( 0.000 -4.312 0.000) 4.312 3.958 ( 0.000 -2.685 0.000) 2.685 3.978 ( 0.000 5.079 0.000) 5.079 4.157 ( 0.000 -2.442 0.000) 2.442 4.212 ( 0.000 -5.278 0.000) 5.278 4.212 ( 0.000 3.229 0.000) 3.229 4.238 ( 0.000 2.723 0.000) 2.723 4.646 ( 0.000 -0.492 0.000) 0.492 4.672 ( 0.000 -1.878 0.000) 1.878 4.743 ( 0.000 -2.363 0.000) 2.363 4.774 ( 0.000 -1.648 0.000) 1.648 4.791 ( 0.000 -0.010 0.000) 0.010 4.949 ( 0.000 -3.365 0.000) 3.365 4.996 ( 0.000 -2.984 0.000) 2.984 5.094 ( 0.000 -3.093 0.000) 3.093 5.099 ( 0.000 -3.430 0.000) 3.430 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 7.056 14.447 0.000) 16.078 0.683 ( 10.176 10.641 0.000) 14.723 0.938 ( -1.534 6.226 0.000) 6.412 1.024 ( -7.722 3.585 0.000) 8.514 1.150 ( 0.046 8.022 0.000) 8.022 1.161 ( -3.702 4.005 0.000) 5.454 1.173 ( 7.639 17.122 0.000) 18.749 1.229 ( -1.384 7.138 0.000) 7.271 1.230 ( -2.280 4.011 0.000) 4.614 1.351 ( -2.369 4.190 0.000) 4.814 1.409 ( 0.323 0.079 0.000) 0.333 1.454 ( 4.552 8.693 0.000) 9.813 1.516 ( 0.668 3.983 0.000) 4.039 1.549 ( -0.304 3.453 0.000) 3.466 1.631 ( -0.802 3.524 0.000) 3.614 1.669 ( 5.423 6.419 0.000) 8.403 1.681 ( 0.449 3.634 0.000) 3.661 1.713 ( -1.168 7.355 0.000) 7.447 1.775 ( -1.177 11.381 0.000) 11.442 1.824 ( 1.066 5.742 0.000) 5.840 1.924 ( -2.737 -1.287 0.000) 3.025 1.957 ( -2.651 5.070 0.000) 5.721 2.000 ( 6.679 -0.594 0.000) 6.705 2.023 ( -4.565 6.878 0.000) 8.254 2.045 ( -1.827 1.886 0.000) 2.626 2.145 ( 0.372 -1.105 0.000) 1.166 2.208 ( -1.408 2.693 0.000) 3.039 2.221 ( 0.105 5.775 0.000) 5.776 2.360 ( 0.615 -1.383 0.000) 1.513 2.419 ( 2.961 -2.916 0.000) 4.155 2.424 ( -3.234 1.960 0.000) 3.782 2.585 ( -7.610 1.674 0.000) 7.791 2.881 ( 2.007 -2.112 0.000) 2.913 2.895 ( 2.462 -1.262 0.000) 2.766 2.945 ( 2.339 1.246 0.000) 2.650 2.994 ( 3.187 1.125 0.000) 3.379 3.087 ( 1.446 -1.621 0.000) 2.172 3.123 ( -3.143 -2.251 0.000) 3.866 3.131 ( -0.343 5.349 0.000) 5.360 3.162 ( -4.107 2.956 0.000) 5.060 3.260 ( -0.822 8.145 0.000) 8.186 3.265 ( -0.511 4.914 0.000) 4.941 3.306 ( 0.983 -4.118 0.000) 4.234 3.341 ( -2.950 0.751 0.000) 3.044 3.370 ( -1.795 5.202 0.000) 5.503 3.398 ( 1.645 -2.417 0.000) 2.924 3.475 ( 2.074 3.134 0.000) 3.759 3.484 ( -0.189 5.561 0.000) 5.564 3.510 ( 1.946 5.136 0.000) 5.492 3.530 ( 0.878 0.867 0.000) 1.234 3.599 ( -1.226 -5.056 0.000) 5.202 3.657 ( -3.816 -2.583 0.000) 4.608 3.733 ( 1.313 -0.013 0.000) 1.313 3.800 ( 4.406 4.153 0.000) 6.054 3.831 ( -3.311 -1.432 0.000) 3.607 3.878 ( 1.105 0.873 0.000) 1.408 3.957 ( 0.005 -3.033 0.000) 3.033 3.965 ( 0.983 0.100 0.000) 0.988 3.997 ( 3.289 -2.121 0.000) 3.914 4.144 ( -1.602 -5.008 0.000) 5.258 4.200 ( -0.673 -1.269 0.000) 1.437 4.209 ( -0.348 3.197 0.000) 3.216 4.279 ( 3.877 2.158 0.000) 4.437 4.531 ( -7.840 1.456 0.000) 7.974 4.690 ( 1.686 -1.898 0.000) 2.539 4.746 ( -1.161 -0.588 0.000) 1.301 4.756 ( 0.313 -2.547 0.000) 2.566 4.810 ( -0.685 -2.417 0.000) 2.512 4.940 ( 0.996 -2.221 0.000) 2.434 5.047 ( 0.233 -4.219 0.000) 4.225 5.103 ( 2.265 -4.449 0.000) 4.992 5.124 ( 2.015 -3.953 0.000) 4.437 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -2.442 9.194 0.000) 9.512 0.820 ( 2.442 9.194 0.000) 9.512 0.894 ( -2.703 8.484 0.000) 8.904 0.894 ( 2.703 8.484 0.000) 8.904 1.116 ( -0.189 6.651 0.000) 6.654 1.116 ( 0.189 6.651 0.000) 6.654 1.198 ( -0.156 4.831 0.000) 4.834 1.198 ( 0.156 4.831 0.000) 4.834 1.365 ( -5.776 6.192 0.000) 8.468 1.365 ( 5.776 6.192 0.000) 8.468 1.426 ( -8.005 9.265 0.000) 12.245 1.426 ( 8.005 9.265 0.000) 12.245 1.526 ( -0.640 1.793 0.000) 1.904 1.526 ( 0.640 1.793 0.000) 1.904 1.642 ( -2.877 5.142 0.000) 5.892 1.642 ( 2.877 5.142 0.000) 5.892 1.710 ( -2.514 5.364 0.000) 5.924 1.710 ( 2.514 5.364 0.000) 5.924 1.826 ( -4.449 2.854 0.000) 5.285 1.826 ( 4.449 2.854 0.000) 5.285 1.897 ( -0.142 9.325 0.000) 9.326 1.897 ( 0.142 9.325 0.000) 9.326 1.989 ( -1.559 3.220 0.000) 3.578 1.989 ( 1.559 3.220 0.000) 3.578 2.156 ( -6.563 -1.092 0.000) 6.653 2.156 ( 6.563 -1.092 0.000) 6.653 2.164 ( -1.815 2.472 0.000) 3.066 2.164 ( 1.815 2.472 0.000) 3.066 2.395 ( -2.186 1.362 0.000) 2.576 2.395 ( 2.186 1.362 0.000) 2.576 2.461 ( -2.562 -0.882 0.000) 2.709 2.461 ( 2.562 -0.882 0.000) 2.709 2.923 ( -1.125 -2.341 0.000) 2.597 2.923 ( 1.125 -2.341 0.000) 2.597 3.008 ( -2.916 -0.702 0.000) 3.000 3.008 ( 2.916 -0.702 0.000) 3.000 3.090 ( -1.979 1.715 0.000) 2.619 3.090 ( 1.979 1.715 0.000) 2.619 3.109 ( -1.790 1.148 0.000) 2.127 3.109 ( 1.790 1.148 0.000) 2.127 3.233 ( -0.198 9.197 0.000) 9.199 3.233 ( 0.198 9.197 0.000) 9.199 3.333 ( -0.554 0.208 0.000) 0.591 3.333 ( 0.554 0.208 0.000) 0.591 3.388 ( -2.940 1.113 0.000) 3.144 3.388 ( 2.940 1.113 0.000) 3.144 3.492 ( -0.633 3.698 0.000) 3.752 3.492 ( 0.633 3.698 0.000) 3.752 3.529 ( -0.428 2.652 0.000) 2.687 3.529 ( 0.428 2.652 0.000) 2.687 3.602 ( -1.709 -5.661 0.000) 5.913 3.602 ( 1.709 -5.661 0.000) 5.913 3.772 ( -2.532 -0.029 0.000) 2.532 3.772 ( 2.532 -0.029 0.000) 2.532 3.869 ( -2.051 5.095 0.000) 5.492 3.869 ( 2.051 5.095 0.000) 5.492 3.962 ( -0.480 -2.591 0.000) 2.635 3.962 ( 0.480 -2.591 0.000) 2.635 4.083 ( -4.254 -6.090 0.000) 7.429 4.083 ( 4.254 -6.090 0.000) 7.429 4.199 ( -0.452 2.763 0.000) 2.800 4.199 ( 0.452 2.763 0.000) 2.800 4.385 ( -6.540 1.527 0.000) 6.716 4.385 ( 6.540 1.527 0.000) 6.716 4.727 ( -1.346 -1.670 0.000) 2.145 4.727 ( 1.346 -1.670 0.000) 2.145 4.770 ( -1.790 -1.960 0.000) 2.654 4.770 ( 1.790 -1.960 0.000) 2.654 4.997 ( -3.610 -2.900 0.000) 4.630 4.997 ( 3.610 -2.900 0.000) 4.630 5.144 ( -0.493 -5.159 0.000) 5.182 5.144 ( 0.493 -5.159 0.000) 5.182 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 13.191 0.000) 13.191 0.928 ( 0.000 16.123 0.000) 16.123 1.084 ( 0.000 7.219 0.000) 7.219 1.149 ( 0.000 -1.976 0.000) 1.976 1.199 ( 0.000 4.504 0.000) 4.504 1.243 ( 0.000 5.224 0.000) 5.224 1.324 ( 0.000 3.918 0.000) 3.918 1.333 ( 0.000 8.325 0.000) 8.325 1.466 ( 0.000 3.947 0.000) 3.947 1.501 ( 0.000 5.929 0.000) 5.929 1.541 ( 0.000 14.751 0.000) 14.751 1.550 ( 0.000 7.125 0.000) 7.125 1.657 ( 0.000 1.292 0.000) 1.292 1.662 ( 0.000 5.210 0.000) 5.210 1.672 ( 0.000 7.691 0.000) 7.691 1.691 ( 0.000 5.354 0.000) 5.354 1.789 ( 0.000 6.947 0.000) 6.947 1.887 ( 0.000 5.155 0.000) 5.155 1.901 ( 0.000 -3.688 0.000) 3.688 1.911 ( 0.000 3.490 0.000) 3.490 1.938 ( 0.000 4.837 0.000) 4.837 2.025 ( 0.000 -1.931 0.000) 1.931 2.038 ( 0.000 6.712 0.000) 6.712 2.048 ( 0.000 2.309 0.000) 2.309 2.095 ( 0.000 -0.844 0.000) 0.844 2.148 ( 0.000 0.717 0.000) 0.717 2.269 ( 0.000 4.874 0.000) 4.874 2.277 ( 0.000 -3.233 0.000) 3.233 2.378 ( 0.000 3.357 0.000) 3.357 2.389 ( 0.000 4.536 0.000) 4.536 2.553 ( 0.000 4.434 0.000) 4.434 2.722 ( 0.000 2.902 0.000) 2.902 2.824 ( 0.000 -0.730 0.000) 0.730 2.865 ( 0.000 -4.570 0.000) 4.570 2.974 ( 0.000 1.644 0.000) 1.644 3.001 ( 0.000 1.592 0.000) 1.592 3.003 ( 0.000 4.869 0.000) 4.869 3.094 ( 0.000 -4.308 0.000) 4.308 3.149 ( 0.000 -4.778 0.000) 4.778 3.177 ( 0.000 -3.645 0.000) 3.645 3.275 ( 0.000 5.888 0.000) 5.888 3.280 ( 0.000 -3.384 0.000) 3.384 3.361 ( 0.000 2.117 0.000) 2.117 3.440 ( 0.000 4.855 0.000) 4.855 3.470 ( 0.000 6.130 0.000) 6.130 3.473 ( 0.000 -7.398 0.000) 7.398 3.476 ( 0.000 2.536 0.000) 2.536 3.487 ( 0.000 -3.183 0.000) 3.183 3.574 ( 0.000 3.679 0.000) 3.679 3.590 ( 0.000 6.658 0.000) 6.658 3.597 ( 0.000 6.615 0.000) 6.615 3.737 ( 0.000 4.255 0.000) 4.255 3.751 ( 0.000 -2.902 0.000) 2.902 3.769 ( 0.000 5.213 0.000) 5.213 3.818 ( 0.000 0.624 0.000) 0.624 3.860 ( 0.000 -0.997 0.000) 0.997 3.882 ( 0.000 -0.313 0.000) 0.313 3.957 ( 0.000 3.232 0.000) 3.232 3.973 ( 0.000 -9.976 0.000) 9.976 4.058 ( 0.000 2.719 0.000) 2.719 4.224 ( 0.000 0.900 0.000) 0.900 4.254 ( 0.000 1.108 0.000) 1.108 4.277 ( 0.000 1.035 0.000) 1.035 4.636 ( 0.000 -1.643 0.000) 1.643 4.642 ( 0.000 -0.045 0.000) 0.045 4.682 ( 0.000 -3.801 0.000) 3.801 4.735 ( 0.000 -2.180 0.000) 2.180 4.784 ( 0.000 -0.892 0.000) 0.892 4.899 ( 0.000 -1.581 0.000) 1.581 4.941 ( 0.000 -2.549 0.000) 2.549 5.029 ( 0.000 -3.542 0.000) 3.542 5.034 ( 0.000 -2.868 0.000) 2.868 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 7.066 11.028 0.000) 13.097 0.972 ( 3.788 14.578 0.000) 15.062 1.081 ( -0.031 7.799 0.000) 7.799 1.113 ( -3.472 5.326 0.000) 6.358 1.196 ( 1.165 1.069 0.000) 1.581 1.294 ( 0.859 6.826 0.000) 6.880 1.310 ( -0.722 5.758 0.000) 5.803 1.326 ( -0.686 5.475 0.000) 5.518 1.439 ( -1.815 4.712 0.000) 5.050 1.446 ( -2.786 3.601 0.000) 4.553 1.531 ( 2.069 13.327 0.000) 13.487 1.604 ( -2.733 3.905 0.000) 4.767 1.607 ( 0.812 6.005 0.000) 6.059 1.644 ( 3.455 4.810 0.000) 5.922 1.707 ( 0.393 4.627 0.000) 4.643 1.763 ( -2.273 5.273 0.000) 5.742 1.782 ( 0.819 0.685 0.000) 1.067 1.801 ( -0.223 4.920 0.000) 4.925 1.878 ( -4.683 3.730 0.000) 5.987 1.934 ( 1.374 5.189 0.000) 5.368 1.971 ( 5.511 1.132 0.000) 5.626 2.036 ( -1.064 2.719 0.000) 2.920 2.043 ( 3.150 4.613 0.000) 5.586 2.086 ( -0.691 0.580 0.000) 0.902 2.129 ( -1.657 1.236 0.000) 2.067 2.171 ( 6.771 5.233 0.000) 8.558 2.221 ( -4.821 3.794 0.000) 6.135 2.324 ( 4.015 -2.543 0.000) 4.753 2.368 ( -2.177 5.350 0.000) 5.776 2.368 ( 0.054 0.143 0.000) 0.152 2.475 ( -4.480 2.712 0.000) 5.237 2.607 ( -10.608 0.475 0.000) 10.618 2.846 ( 2.003 -0.897 0.000) 2.194 2.879 ( 2.715 0.037 0.000) 2.715 2.978 ( 0.495 1.588 0.000) 1.663 3.027 ( 1.119 0.465 0.000) 1.211 3.056 ( 0.204 -1.994 0.000) 2.004 3.106 ( 1.399 2.192 0.000) 2.601 3.138 ( -2.809 -2.651 0.000) 3.862 3.186 ( 5.455 -5.532 0.000) 7.769 3.237 ( -3.253 4.321 0.000) 5.409 3.304 ( 0.982 -3.690 0.000) 3.819 3.378 ( 1.508 1.822 0.000) 2.365 3.430 ( -0.847 7.246 0.000) 7.296 3.442 ( -1.793 -1.600 0.000) 2.403 3.442 ( -1.455 7.286 0.000) 7.430 3.469 ( -0.356 -2.578 0.000) 2.602 3.493 ( -0.301 -3.483 0.000) 3.496 3.562 ( 0.342 5.038 0.000) 5.050 3.573 ( 0.023 3.229 0.000) 3.229 3.630 ( -0.862 5.379 0.000) 5.447 3.677 ( -4.122 4.883 0.000) 6.390 3.775 ( 1.175 4.727 0.000) 4.871 3.818 ( 5.266 -3.566 0.000) 6.360 3.825 ( -1.596 1.571 0.000) 2.239 3.869 ( 2.647 -0.608 0.000) 2.716 3.916 ( 1.995 -2.161 0.000) 2.941 3.949 ( -0.452 0.646 0.000) 0.789 3.985 ( 0.622 -4.839 0.000) 4.878 4.041 ( -1.697 2.769 0.000) 3.247 4.227 ( 0.384 0.972 0.000) 1.045 4.250 ( -0.446 1.026 0.000) 1.119 4.310 ( 3.225 0.766 0.000) 3.314 4.541 ( -7.057 -0.411 0.000) 7.069 4.654 ( 1.589 -1.700 0.000) 2.327 4.711 ( 1.225 -2.158 0.000) 2.482 4.722 ( -1.167 -1.850 0.000) 2.187 4.772 ( -1.414 -1.500 0.000) 2.061 4.903 ( 1.077 -1.460 0.000) 1.815 4.973 ( 0.923 -3.228 0.000) 3.357 5.025 ( 0.583 -3.628 0.000) 3.674 5.052 ( 1.068 -3.370 0.000) 3.535 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -2.877 9.693 0.000) 10.111 1.010 ( 2.877 9.693 0.000) 10.111 1.073 ( -0.761 9.460 0.000) 9.490 1.073 ( 0.761 9.460 0.000) 9.490 1.232 ( -2.647 5.558 0.000) 6.156 1.232 ( 2.647 5.558 0.000) 6.156 1.316 ( -0.506 6.773 0.000) 6.792 1.316 ( 0.506 6.773 0.000) 6.792 1.424 ( -0.024 1.668 0.000) 1.669 1.424 ( 0.024 1.668 0.000) 1.669 1.584 ( -1.263 4.824 0.000) 4.987 1.584 ( 1.263 4.824 0.000) 4.987 1.650 ( -7.022 9.454 0.000) 11.776 1.650 ( 7.022 9.454 0.000) 11.776 1.721 ( -2.584 3.459 0.000) 4.318 1.721 ( 2.584 3.459 0.000) 4.318 1.770 ( -4.690 1.798 0.000) 5.023 1.770 ( 4.690 1.798 0.000) 5.023 1.899 ( -4.414 4.361 0.000) 6.205 1.899 ( 4.414 4.361 0.000) 6.205 2.045 ( -1.477 2.066 0.000) 2.540 2.045 ( 1.477 2.066 0.000) 2.540 2.095 ( -2.142 0.213 0.000) 2.153 2.095 ( 2.142 0.213 0.000) 2.153 2.114 ( -5.423 7.372 0.000) 9.152 2.114 ( 5.423 7.372 0.000) 9.152 2.282 ( -5.257 7.684 0.000) 9.310 2.282 ( 5.257 7.684 0.000) 9.310 2.413 ( -3.930 -3.934 0.000) 5.560 2.413 ( 3.930 -3.934 0.000) 5.560 2.419 ( -5.877 0.783 0.000) 5.929 2.419 ( 5.877 0.783 0.000) 5.929 2.889 ( -1.687 -0.901 0.000) 1.912 2.889 ( 1.687 -0.901 0.000) 1.912 3.002 ( -2.086 -0.060 0.000) 2.087 3.002 ( 2.086 -0.060 0.000) 2.087 3.084 ( -2.537 -1.822 0.000) 3.123 3.084 ( 2.537 -1.822 0.000) 3.123 3.161 ( -3.959 3.610 0.000) 5.358 3.161 ( 3.959 3.610 0.000) 5.358 3.288 ( -3.016 -3.489 0.000) 4.612 3.288 ( 3.016 -3.489 0.000) 4.612 3.412 ( -1.572 0.568 0.000) 1.671 3.412 ( 1.572 0.568 0.000) 1.671 3.426 ( -0.411 8.724 0.000) 8.734 3.426 ( 0.411 8.724 0.000) 8.734 3.474 ( -1.037 -5.302 0.000) 5.402 3.474 ( 1.037 -5.302 0.000) 5.402 3.577 ( -0.154 4.028 0.000) 4.031 3.577 ( 0.154 4.028 0.000) 4.031 3.614 ( -1.117 5.207 0.000) 5.325 3.614 ( 1.117 5.207 0.000) 5.325 3.796 ( -1.194 3.149 0.000) 3.368 3.796 ( 1.194 3.149 0.000) 3.368 3.897 ( -0.918 -3.326 0.000) 3.450 3.897 ( 0.918 -3.326 0.000) 3.450 3.942 ( -0.364 -1.684 0.000) 1.722 3.942 ( 0.364 -1.684 0.000) 1.722 4.000 ( -1.576 1.539 0.000) 2.203 4.000 ( 1.576 1.539 0.000) 2.203 4.238 ( -0.671 0.976 0.000) 1.185 4.238 ( 0.671 0.976 0.000) 1.185 4.404 ( -6.140 0.273 0.000) 6.146 4.404 ( 6.140 0.273 0.000) 6.146 4.691 ( -1.894 -1.867 0.000) 2.659 4.691 ( 1.894 -1.867 0.000) 2.659 4.737 ( -1.640 -1.508 0.000) 2.228 4.737 ( 1.640 -1.508 0.000) 2.228 4.944 ( -2.511 -2.403 0.000) 3.476 4.944 ( 2.511 -2.403 0.000) 3.476 5.055 ( -1.025 -3.969 0.000) 4.099 5.055 ( 1.025 -3.969 0.000) 4.099 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 12.685 0.000) 12.685 1.152 ( 0.000 2.447 0.000) 2.447 1.210 ( 0.000 11.638 0.000) 11.638 1.216 ( 0.000 6.029 0.000) 6.029 1.309 ( 0.000 6.877 0.000) 6.877 1.333 ( 0.000 3.771 0.000) 3.771 1.421 ( 0.000 5.501 0.000) 5.501 1.473 ( 0.000 5.862 0.000) 5.862 1.553 ( 0.000 4.684 0.000) 4.684 1.602 ( 0.000 3.917 0.000) 3.917 1.643 ( 0.000 2.040 0.000) 2.040 1.682 ( 0.000 1.418 0.000) 1.418 1.718 ( 0.000 0.046 0.000) 0.046 1.727 ( 0.000 -0.463 0.000) 0.463 1.738 ( 0.000 4.307 0.000) 4.307 1.824 ( 0.000 7.657 0.000) 7.657 1.847 ( 0.000 -1.282 0.000) 1.282 1.940 ( 0.000 -0.360 0.000) 0.360 1.953 ( 0.000 9.534 0.000) 9.534 1.957 ( 0.000 -1.722 0.000) 1.722 1.990 ( 0.000 1.857 0.000) 1.857 2.039 ( 0.000 -2.518 0.000) 2.518 2.061 ( 0.000 6.258 0.000) 6.258 2.082 ( 0.000 1.806 0.000) 1.806 2.118 ( 0.000 1.861 0.000) 1.861 2.148 ( 0.000 -0.304 0.000) 0.304 2.273 ( 0.000 3.962 0.000) 3.962 2.356 ( 0.000 4.076 0.000) 4.076 2.424 ( 0.000 -0.549 0.000) 0.549 2.528 ( 0.000 9.347 0.000) 9.347 2.609 ( 0.000 0.463 0.000) 0.463 2.695 ( 0.000 -6.348 0.000) 6.348 2.835 ( 0.000 2.311 0.000) 2.311 2.841 ( 0.000 2.328 0.000) 2.328 2.971 ( 0.000 -2.170 0.000) 2.170 2.980 ( 0.000 -3.863 0.000) 3.863 3.019 ( 0.000 -4.057 0.000) 4.057 3.080 ( 0.000 -5.659 0.000) 5.659 3.111 ( 0.000 4.895 0.000) 4.895 3.129 ( 0.000 3.321 0.000) 3.321 3.191 ( 0.000 -5.541 0.000) 5.541 3.289 ( 0.000 -9.375 0.000) 9.375 3.343 ( 0.000 -2.618 0.000) 2.618 3.408 ( 0.000 -2.586 0.000) 2.586 3.413 ( 0.000 6.240 0.000) 6.240 3.543 ( 0.000 4.175 0.000) 4.175 3.548 ( 0.000 4.969 0.000) 4.969 3.573 ( 0.000 4.444 0.000) 4.444 3.656 ( 0.000 -2.250 0.000) 2.250 3.686 ( 0.000 2.202 0.000) 2.202 3.695 ( 0.000 8.025 0.000) 8.025 3.733 ( 0.000 3.973 0.000) 3.973 3.823 ( 0.000 -4.045 0.000) 4.045 3.828 ( 0.000 3.280 0.000) 3.280 3.837 ( 0.000 0.920 0.000) 0.920 3.896 ( 0.000 2.498 0.000) 2.498 3.905 ( 0.000 4.932 0.000) 4.932 3.915 ( 0.000 8.713 0.000) 8.713 4.033 ( 0.000 3.503 0.000) 3.503 4.079 ( 0.000 -0.417 0.000) 0.417 4.223 ( 0.000 -0.890 0.000) 0.890 4.261 ( 0.000 -0.230 0.000) 0.230 4.284 ( 0.000 0.015 0.000) 0.015 4.590 ( 0.000 -5.240 0.000) 5.240 4.615 ( 0.000 -0.966 0.000) 0.966 4.639 ( 0.000 -0.407 0.000) 0.407 4.690 ( 0.000 -2.351 0.000) 2.351 4.752 ( 0.000 -2.400 0.000) 2.400 4.884 ( 0.000 -0.082 0.000) 0.082 4.899 ( 0.000 -1.622 0.000) 1.622 4.965 ( 0.000 -2.990 0.000) 2.990 4.984 ( 0.000 -2.297 0.000) 2.297 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 3.974 10.472 0.000) 11.201 1.176 ( 2.183 3.333 0.000) 3.985 1.224 ( 0.957 6.566 0.000) 6.635 1.238 ( 1.089 10.290 0.000) 10.347 1.280 ( -0.123 7.041 0.000) 7.042 1.395 ( 3.683 3.436 0.000) 5.037 1.435 ( 0.016 5.131 0.000) 5.131 1.440 ( -2.716 6.914 0.000) 7.428 1.520 ( -4.217 3.319 0.000) 5.366 1.527 ( -3.179 3.761 0.000) 4.925 1.632 ( -2.852 -0.201 0.000) 2.859 1.700 ( 1.146 3.995 0.000) 4.156 1.703 ( 2.295 3.825 0.000) 4.461 1.723 ( 4.185 3.411 0.000) 5.399 1.787 ( 0.782 1.162 0.000) 1.401 1.787 ( -3.297 3.471 0.000) 4.788 1.862 ( -3.445 3.429 0.000) 4.861 1.874 ( 0.858 1.440 0.000) 1.677 1.932 ( -2.117 -0.706 0.000) 2.232 2.005 ( 0.097 5.122 0.000) 5.123 2.038 ( 1.245 5.800 0.000) 5.932 2.069 ( -1.677 0.513 0.000) 1.753 2.100 ( 4.376 2.033 0.000) 4.825 2.114 ( 8.204 -0.864 0.000) 8.249 2.126 ( -0.089 1.598 0.000) 1.600 2.196 ( 5.408 -0.492 0.000) 5.431 2.289 ( 1.711 2.092 0.000) 2.703 2.319 ( -2.698 4.840 0.000) 5.542 2.399 ( -2.804 -1.687 0.000) 3.272 2.494 ( -2.881 8.486 0.000) 8.962 2.495 ( -7.813 -1.407 0.000) 7.939 2.616 ( -7.570 0.056 0.000) 7.570 2.858 ( 1.568 1.997 0.000) 2.539 2.888 ( 1.785 0.451 0.000) 1.841 2.959 ( 0.967 -4.742 0.000) 4.840 2.983 ( 0.964 -1.557 0.000) 1.831 3.034 ( -0.277 -3.657 0.000) 3.668 3.067 ( -1.527 -4.045 0.000) 4.324 3.137 ( 3.719 3.031 0.000) 4.798 3.181 ( 2.965 2.928 0.000) 4.167 3.199 ( 0.878 -6.384 0.000) 6.444 3.291 ( 0.410 -8.426 0.000) 8.436 3.298 ( -3.336 0.542 0.000) 3.380 3.377 ( -2.881 -4.262 0.000) 5.144 3.450 ( 2.572 4.989 0.000) 5.613 3.530 ( -1.228 4.428 0.000) 4.595 3.549 ( 0.261 5.207 0.000) 5.214 3.570 ( -0.330 4.591 0.000) 4.602 3.649 ( 0.506 2.937 0.000) 2.980 3.683 ( -1.176 6.791 0.000) 6.892 3.689 ( -0.815 -1.316 0.000) 1.547 3.772 ( 4.148 2.175 0.000) 4.683 3.778 ( -3.193 4.561 0.000) 5.567 3.850 ( -0.200 0.293 0.000) 0.355 3.863 ( 2.628 -2.796 0.000) 3.838 3.906 ( 0.522 3.486 0.000) 3.525 3.910 ( -0.298 8.187 0.000) 8.193 3.913 ( 0.547 2.847 0.000) 2.899 4.039 ( 0.490 3.215 0.000) 3.252 4.069 ( -0.895 0.210 0.000) 0.919 4.227 ( 0.446 -0.813 0.000) 0.927 4.254 ( -0.590 -0.360 0.000) 0.691 4.312 ( 2.834 -0.282 0.000) 2.848 4.511 ( -5.843 -2.765 0.000) 6.465 4.624 ( 1.305 -1.215 0.000) 1.783 4.672 ( 1.655 -1.811 0.000) 2.453 4.681 ( -0.918 -2.189 0.000) 2.374 4.738 ( -1.356 -2.225 0.000) 2.606 4.885 ( 0.469 -0.333 0.000) 0.575 4.921 ( 0.868 -2.037 0.000) 2.214 4.961 ( 0.367 -2.834 0.000) 2.857 4.993 ( 0.465 -2.659 0.000) 2.700 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -3.238 7.966 0.000) 8.599 1.188 ( 3.238 7.966 0.000) 8.599 1.228 ( -1.150 6.021 0.000) 6.130 1.228 ( 1.150 6.021 0.000) 6.130 1.354 ( -4.755 6.913 0.000) 8.390 1.354 ( 4.755 6.913 0.000) 8.390 1.430 ( -0.078 2.821 0.000) 2.822 1.430 ( 0.078 2.821 0.000) 2.822 1.471 ( -0.418 5.270 0.000) 5.287 1.471 ( 0.418 5.270 0.000) 5.287 1.674 ( -5.512 3.089 0.000) 6.319 1.674 ( 5.512 3.089 0.000) 6.319 1.759 ( -0.009 2.368 0.000) 2.368 1.759 ( 0.009 2.368 0.000) 2.368 1.792 ( -2.252 4.151 0.000) 4.723 1.792 ( 2.252 4.151 0.000) 4.723 1.820 ( -4.427 3.042 0.000) 5.372 1.820 ( 4.427 3.042 0.000) 5.372 1.952 ( -4.828 -0.047 0.000) 4.828 1.952 ( 4.828 -0.047 0.000) 4.828 2.043 ( -1.966 1.397 0.000) 2.412 2.043 ( 1.966 1.397 0.000) 2.412 2.154 ( -0.098 5.979 0.000) 5.980 2.154 ( 0.098 5.979 0.000) 5.980 2.257 ( -5.130 4.847 0.000) 7.058 2.257 ( 5.130 4.847 0.000) 7.058 2.316 ( -4.831 -5.100 0.000) 7.025 2.316 ( 4.831 -5.100 0.000) 7.025 2.358 ( -5.849 -1.242 0.000) 5.980 2.358 ( 5.849 -1.242 0.000) 5.980 2.474 ( -3.488 4.888 0.000) 6.005 2.474 ( 3.488 4.888 0.000) 6.005 2.890 ( -1.053 0.664 0.000) 1.245 2.890 ( 1.053 0.664 0.000) 1.245 2.989 ( -0.766 -1.650 0.000) 1.819 2.989 ( 0.766 -1.650 0.000) 1.819 3.035 ( -1.003 -3.011 0.000) 3.174 3.035 ( 1.003 -3.011 0.000) 3.174 3.211 ( -0.718 -3.888 0.000) 3.954 3.211 ( 0.718 -3.888 0.000) 3.954 3.226 ( -3.570 1.835 0.000) 4.014 3.226 ( 3.570 1.835 0.000) 4.014 3.317 ( -2.426 -5.460 0.000) 5.974 3.317 ( 2.426 -5.460 0.000) 5.974 3.497 ( -2.074 4.419 0.000) 4.882 3.497 ( 2.074 4.419 0.000) 4.882 3.560 ( -0.679 5.130 0.000) 5.175 3.560 ( 0.679 5.130 0.000) 5.175 3.660 ( -0.723 4.144 0.000) 4.207 3.660 ( 0.723 4.144 0.000) 4.207 3.712 ( -3.001 3.539 0.000) 4.640 3.712 ( 3.001 3.539 0.000) 4.640 3.836 ( -1.592 0.271 0.000) 1.615 3.836 ( 1.592 0.271 0.000) 1.615 3.899 ( -1.084 2.266 0.000) 2.512 3.899 ( 1.084 2.266 0.000) 2.512 3.914 ( -0.530 2.932 0.000) 2.980 3.914 ( 0.530 2.932 0.000) 2.980 4.051 ( -0.794 2.027 0.000) 2.177 4.051 ( 0.794 2.027 0.000) 2.177 4.240 ( -0.757 -0.629 0.000) 0.984 4.240 ( 0.757 -0.629 0.000) 0.984 4.395 ( -5.325 -1.162 0.000) 5.451 4.395 ( 5.325 -1.162 0.000) 5.451 4.655 ( -1.587 -1.766 0.000) 2.374 4.655 ( 1.587 -1.766 0.000) 2.374 4.705 ( -1.750 -1.916 0.000) 2.595 4.705 ( 1.750 -1.916 0.000) 2.595 4.907 ( -1.428 -1.339 0.000) 1.958 4.907 ( 1.428 -1.339 0.000) 1.958 4.987 ( -1.178 -2.973 0.000) 3.198 4.987 ( 1.178 -2.973 0.000) 3.198 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 6.099 0.000) 6.099 1.272 ( 0.000 6.907 0.000) 6.907 1.347 ( 0.000 9.043 0.000) 9.043 1.360 ( 0.000 4.260 0.000) 4.260 1.380 ( 0.000 0.722 0.000) 0.722 1.459 ( 0.000 6.606 0.000) 6.606 1.513 ( 0.000 3.055 0.000) 3.055 1.549 ( 0.000 1.792 0.000) 1.792 1.616 ( 0.000 0.473 0.000) 0.473 1.626 ( 0.000 -2.555 0.000) 2.555 1.642 ( 0.000 0.086 0.000) 0.086 1.699 ( 0.000 -3.448 0.000) 3.448 1.716 ( 0.000 2.043 0.000) 2.043 1.727 ( 0.000 3.540 0.000) 3.540 1.747 ( 0.000 -0.416 0.000) 0.416 1.837 ( 0.000 -0.472 0.000) 0.472 1.890 ( 0.000 -3.785 0.000) 3.785 1.897 ( 0.000 -2.981 0.000) 2.981 1.967 ( 0.000 -3.387 0.000) 3.387 1.984 ( 0.000 7.244 0.000) 7.244 1.990 ( 0.000 -1.943 0.000) 1.943 2.112 ( 0.000 2.771 0.000) 2.771 2.142 ( 0.000 4.347 0.000) 4.347 2.174 ( 0.000 5.876 0.000) 5.876 2.199 ( 0.000 6.730 0.000) 6.730 2.205 ( 0.000 5.615 0.000) 5.615 2.380 ( 0.000 -3.384 0.000) 3.384 2.414 ( 0.000 9.076 0.000) 9.076 2.420 ( 0.000 1.688 0.000) 1.688 2.564 ( 0.000 -5.552 0.000) 5.552 2.578 ( 0.000 -2.837 0.000) 2.837 2.652 ( 0.000 1.896 0.000) 1.896 2.861 ( 0.000 -1.197 0.000) 1.197 2.878 ( 0.000 -0.342 0.000) 0.342 2.901 ( 0.000 -4.171 0.000) 4.171 2.926 ( 0.000 -4.923 0.000) 4.923 2.929 ( 0.000 0.525 0.000) 0.525 2.990 ( 0.000 -1.826 0.000) 1.826 3.075 ( 0.000 -5.341 0.000) 5.341 3.104 ( 0.000 -7.451 0.000) 7.451 3.196 ( 0.000 3.191 0.000) 3.191 3.205 ( 0.000 2.160 0.000) 2.160 3.308 ( 0.000 -0.719 0.000) 0.719 3.342 ( 0.000 -2.542 0.000) 2.542 3.562 ( 0.000 6.899 0.000) 6.899 3.602 ( 0.000 0.777 0.000) 0.777 3.637 ( 0.000 3.741 0.000) 3.741 3.647 ( 0.000 2.570 0.000) 2.570 3.651 ( 0.000 2.827 0.000) 2.827 3.666 ( 0.000 -2.333 0.000) 2.333 3.806 ( 0.000 2.709 0.000) 2.709 3.818 ( 0.000 1.451 0.000) 1.451 3.821 ( 0.000 3.627 0.000) 3.627 3.856 ( 0.000 0.476 0.000) 0.476 3.879 ( 0.000 3.811 0.000) 3.811 3.961 ( 0.000 2.504 0.000) 2.504 4.005 ( 0.000 4.337 0.000) 4.337 4.053 ( 0.000 -1.690 0.000) 1.690 4.084 ( 0.000 2.039 0.000) 2.039 4.085 ( 0.000 7.828 0.000) 7.828 4.193 ( 0.000 -1.823 0.000) 1.823 4.262 ( 0.000 1.170 0.000) 1.170 4.281 ( 0.000 -0.717 0.000) 0.717 4.469 ( 0.000 -6.807 0.000) 6.807 4.606 ( 0.000 -0.036 0.000) 0.036 4.626 ( 0.000 -0.810 0.000) 0.810 4.648 ( 0.000 -1.655 0.000) 1.655 4.694 ( 0.000 -3.193 0.000) 3.193 4.879 ( 0.000 -0.392 0.000) 0.392 4.892 ( 0.000 0.800 0.000) 0.800 4.914 ( 0.000 -2.090 0.000) 2.090 4.944 ( 0.000 -1.788 0.000) 1.788 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 1.310 4.863 0.000) 5.036 1.294 ( 1.517 8.031 0.000) 8.173 1.336 ( -0.187 4.809 0.000) 4.813 1.388 ( 2.101 3.515 0.000) 4.095 1.421 ( -2.693 6.742 0.000) 7.260 1.426 ( 1.797 0.049 0.000) 1.798 1.487 ( -2.470 0.638 0.000) 2.551 1.532 ( -2.971 -2.956 0.000) 4.191 1.573 ( 0.777 6.039 0.000) 6.089 1.584 ( 0.089 3.332 0.000) 3.333 1.656 ( -1.669 3.114 0.000) 3.533 1.731 ( 4.003 -2.384 0.000) 4.659 1.767 ( 3.729 3.442 0.000) 5.075 1.777 ( 4.364 3.241 0.000) 5.436 1.784 ( 1.118 -1.616 0.000) 1.965 1.829 ( -5.578 0.659 0.000) 5.617 1.848 ( 1.408 -3.255 0.000) 3.547 1.923 ( 1.730 0.993 0.000) 1.994 1.934 ( -3.885 4.677 0.000) 6.080 2.030 ( 7.200 -5.899 0.000) 9.308 2.039 ( 3.523 -3.645 0.000) 5.069 2.058 ( -4.901 -0.897 0.000) 4.982 2.138 ( -0.842 4.558 0.000) 4.635 2.176 ( 0.324 7.398 0.000) 7.405 2.239 ( 4.727 7.329 0.000) 8.721 2.253 ( 2.877 4.717 0.000) 5.525 2.340 ( -4.467 -2.608 0.000) 5.173 2.402 ( -2.000 2.950 0.000) 3.564 2.403 ( -0.791 7.366 0.000) 7.408 2.441 ( -7.544 -2.851 0.000) 8.065 2.569 ( -3.908 -4.903 0.000) 6.270 2.591 ( -5.018 0.580 0.000) 5.051 2.860 ( -0.311 -3.240 0.000) 3.254 2.898 ( 1.758 -2.246 0.000) 2.852 2.899 ( 1.203 1.266 0.000) 1.746 2.923 ( 1.796 -3.604 0.000) 4.027 2.970 ( 1.608 -0.929 0.000) 1.857 3.006 ( 0.382 -1.710 0.000) 1.752 3.063 ( -0.218 -6.372 0.000) 6.376 3.115 ( -0.048 -7.057 0.000) 7.057 3.211 ( 1.494 3.198 0.000) 3.530 3.243 ( 2.686 1.505 0.000) 3.079 3.292 ( -1.410 -0.322 0.000) 1.447 3.315 ( -2.184 -1.858 0.000) 2.867 3.577 ( 1.196 6.522 0.000) 6.631 3.614 ( 0.130 3.102 0.000) 3.104 3.640 ( 0.197 3.805 0.000) 3.811 3.649 ( 0.065 3.006 0.000) 3.007 3.651 ( 1.830 -0.470 0.000) 1.889 3.681 ( 1.336 0.462 0.000) 1.414 3.774 ( -3.283 2.649 0.000) 4.218 3.826 ( -3.436 0.212 0.000) 3.442 3.831 ( 2.167 2.428 0.000) 3.254 3.849 ( 2.658 0.611 0.000) 2.728 3.891 ( 0.373 3.615 0.000) 3.634 3.948 ( -1.429 1.377 0.000) 1.984 4.011 ( 0.896 4.766 0.000) 4.849 4.063 ( 0.864 -0.256 0.000) 0.901 4.071 ( -1.156 6.720 0.000) 6.819 4.086 ( -0.105 2.570 0.000) 2.572 4.201 ( 0.777 -1.437 0.000) 1.634 4.250 ( -1.121 0.667 0.000) 1.304 4.299 ( 1.859 -1.436 0.000) 2.348 4.430 ( -3.485 -5.440 0.000) 6.461 4.610 ( 0.583 -0.181 0.000) 0.611 4.639 ( 1.034 -1.461 0.000) 1.790 4.642 ( -0.542 -1.448 0.000) 1.546 4.685 ( -0.865 -2.884 0.000) 3.011 4.890 ( -0.051 0.730 0.000) 0.732 4.894 ( 0.766 -0.756 0.000) 1.076 4.915 ( 0.488 -1.795 0.000) 1.861 4.947 ( 0.044 -2.063 0.000) 2.063 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -1.992 3.585 0.000) 4.101 1.290 ( 1.992 3.585 0.000) 4.101 1.358 ( -2.352 6.848 0.000) 7.241 1.358 ( 2.352 6.848 0.000) 7.241 1.418 ( -0.305 -1.456 0.000) 1.487 1.418 ( 0.305 -1.456 0.000) 1.487 1.489 ( -2.446 3.302 0.000) 4.109 1.489 ( 2.446 3.302 0.000) 4.109 1.589 ( -0.060 5.626 0.000) 5.627 1.589 ( 0.060 5.626 0.000) 5.627 1.701 ( -5.720 1.128 0.000) 5.830 1.701 ( 5.720 1.128 0.000) 5.830 1.789 ( -0.525 -0.737 0.000) 0.905 1.789 ( 0.525 -0.737 0.000) 0.905 1.838 ( -1.374 -0.708 0.000) 1.546 1.838 ( 1.374 -0.708 0.000) 1.546 1.880 ( -0.790 4.315 0.000) 4.387 1.880 ( 0.790 4.315 0.000) 4.387 1.947 ( -5.094 1.816 0.000) 5.408 1.947 ( 5.094 1.816 0.000) 5.408 2.100 ( -2.736 0.879 0.000) 2.874 2.100 ( 2.736 0.879 0.000) 2.874 2.217 ( -6.999 -3.990 0.000) 8.056 2.217 ( 6.999 -3.990 0.000) 8.056 2.246 ( -8.607 -0.267 0.000) 8.611 2.246 ( 8.607 -0.267 0.000) 8.611 2.299 ( -0.800 5.803 0.000) 5.857 2.299 ( 0.800 5.803 0.000) 5.857 2.399 ( -0.446 4.389 0.000) 4.412 2.399 ( 0.446 4.389 0.000) 4.412 2.507 ( -1.334 -2.002 0.000) 2.405 2.507 ( 1.334 -2.002 0.000) 2.405 2.894 ( -1.855 -0.735 0.000) 1.996 2.894 ( 1.855 -0.735 0.000) 1.996 2.940 ( -1.521 -3.304 0.000) 3.637 2.940 ( 1.521 -3.304 0.000) 3.637 2.984 ( -0.504 -0.966 0.000) 1.089 2.984 ( 0.504 -0.966 0.000) 1.089 3.092 ( -1.965 -6.488 0.000) 6.779 3.092 ( 1.965 -6.488 0.000) 6.779 3.252 ( -2.317 1.132 0.000) 2.578 3.252 ( 2.317 1.132 0.000) 2.578 3.281 ( -1.324 0.121 0.000) 1.329 3.281 ( 1.324 0.121 0.000) 1.329 3.600 ( -1.025 5.385 0.000) 5.481 3.600 ( 1.025 5.385 0.000) 5.481 3.647 ( -0.279 3.616 0.000) 3.626 3.647 ( 0.279 3.616 0.000) 3.626 3.711 ( -2.956 1.098 0.000) 3.154 3.711 ( 2.956 1.098 0.000) 3.154 3.739 ( -4.641 0.047 0.000) 4.642 3.739 ( 4.641 0.047 0.000) 4.642 3.875 ( -1.853 2.420 0.000) 3.048 3.875 ( 1.853 2.420 0.000) 3.048 3.905 ( -2.704 0.373 0.000) 2.729 3.905 ( 2.704 0.373 0.000) 2.729 4.040 ( -1.752 6.194 0.000) 6.437 4.040 ( 1.752 6.194 0.000) 6.437 4.079 ( -0.644 1.283 0.000) 1.435 4.079 ( 0.644 1.283 0.000) 1.435 4.223 ( -1.388 -0.432 0.000) 1.454 4.223 ( 1.388 -0.432 0.000) 1.454 4.355 ( -3.588 -3.205 0.000) 4.811 4.355 ( 3.588 -3.205 0.000) 4.811 4.627 ( -0.932 -0.886 0.000) 1.286 4.627 ( 0.932 -0.886 0.000) 1.286 4.663 ( -1.264 -2.178 0.000) 2.518 4.663 ( 1.264 -2.178 0.000) 2.518 4.893 ( -0.341 -0.012 0.000) 0.341 4.893 ( 0.341 -0.012 0.000) 0.341 4.937 ( -1.051 -2.107 0.000) 2.355 4.937 ( 1.051 -2.107 0.000) 2.355 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.000 -2.816 0.000) 2.816 1.358 ( 0.000 2.816 0.000) 2.816 1.359 ( 0.000 -4.619 0.000) 4.619 1.359 ( 0.000 4.619 0.000) 4.619 1.526 ( 0.000 -1.238 0.000) 1.238 1.526 ( 0.000 1.238 0.000) 1.238 1.527 ( 0.000 -6.568 0.000) 6.568 1.527 ( 0.000 6.568 0.000) 6.568 1.611 ( 0.000 -1.437 0.000) 1.437 1.611 ( 0.000 1.437 0.000) 1.437 1.621 ( 0.000 -1.751 0.000) 1.751 1.621 ( 0.000 1.751 0.000) 1.751 1.763 ( 0.000 -0.160 0.000) 0.160 1.763 ( 0.000 0.160 0.000) 0.160 1.815 ( 0.000 -4.851 0.000) 4.851 1.815 ( 0.000 4.851 0.000) 4.851 1.829 ( 0.000 -1.341 0.000) 1.341 1.829 ( 0.000 1.341 0.000) 1.341 1.948 ( 0.000 -1.409 0.000) 1.409 1.948 ( 0.000 1.409 0.000) 1.409 2.095 ( 0.000 -3.380 0.000) 3.380 2.095 ( 0.000 3.380 0.000) 3.380 2.233 ( 0.000 -3.517 0.000) 3.517 2.233 ( 0.000 3.517 0.000) 3.517 2.274 ( 0.000 -0.062 0.000) 0.062 2.274 ( 0.000 0.062 0.000) 0.062 2.374 ( 0.000 -4.576 0.000) 4.576 2.374 ( 0.000 4.576 0.000) 4.576 2.532 ( 0.000 -1.348 0.000) 1.348 2.532 ( 0.000 1.348 0.000) 1.348 2.587 ( 0.000 -7.485 0.000) 7.485 2.587 ( 0.000 7.485 0.000) 7.485 2.849 ( 0.000 -1.829 0.000) 1.829 2.849 ( 0.000 1.829 0.000) 1.829 2.850 ( 0.000 -0.021 0.000) 0.021 2.850 ( 0.000 0.021 0.000) 0.021 2.985 ( 0.000 -4.479 0.000) 4.479 2.985 ( 0.000 4.479 0.000) 4.479 3.007 ( 0.000 -2.079 0.000) 2.079 3.007 ( 0.000 2.079 0.000) 2.079 3.228 ( 0.000 -0.114 0.000) 0.114 3.228 ( 0.000 0.114 0.000) 0.114 3.310 ( 0.000 -0.807 0.000) 0.807 3.310 ( 0.000 0.807 0.000) 0.807 3.623 ( 0.000 -1.617 0.000) 1.617 3.623 ( 0.000 1.617 0.000) 1.617 3.655 ( 0.000 -2.119 0.000) 2.119 3.655 ( 0.000 2.119 0.000) 2.119 3.685 ( 0.000 -0.352 0.000) 0.352 3.685 ( 0.000 0.352 0.000) 0.352 3.834 ( 0.000 -0.189 0.000) 0.189 3.834 ( 0.000 0.189 0.000) 0.189 3.856 ( 0.000 -0.626 0.000) 0.626 3.856 ( 0.000 0.626 0.000) 0.626 3.952 ( 0.000 -2.915 0.000) 2.915 3.952 ( 0.000 2.915 0.000) 2.915 4.044 ( 0.000 -0.090 0.000) 0.090 4.044 ( 0.000 0.090 0.000) 0.090 4.127 ( 0.000 -2.311 0.000) 2.311 4.127 ( 0.000 2.311 0.000) 2.311 4.233 ( 0.000 -4.445 0.000) 4.445 4.233 ( 0.000 4.445 0.000) 4.445 4.336 ( 0.000 -6.148 0.000) 6.148 4.336 ( 0.000 6.148 0.000) 6.148 4.612 ( 0.000 -0.544 0.000) 0.544 4.612 ( 0.000 0.544 0.000) 0.544 4.644 ( 0.000 -1.451 0.000) 1.451 4.644 ( 0.000 1.451 0.000) 1.451 4.885 ( 0.000 -0.928 0.000) 0.928 4.885 ( 0.000 0.928 0.000) 0.928 4.913 ( 0.000 -1.343 0.000) 1.343 4.913 ( 0.000 1.343 0.000) 1.343 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -0.288 -5.004 0.000) 5.012 1.355 ( -0.288 5.004 0.000) 5.012 1.395 ( 1.525 -1.850 0.000) 2.398 1.395 ( 1.525 1.850 0.000) 2.398 1.444 ( -2.783 -4.978 0.000) 5.703 1.444 ( -2.783 4.978 0.000) 5.703 1.502 ( -1.605 -1.157 0.000) 1.979 1.502 ( -1.605 1.157 0.000) 1.979 1.654 ( 2.498 -4.394 0.000) 5.054 1.654 ( 2.498 4.394 0.000) 5.054 1.684 ( 2.333 -4.115 0.000) 4.731 1.684 ( 2.333 4.115 0.000) 4.731 1.751 ( 0.356 -2.823 0.000) 2.845 1.751 ( 0.356 2.823 0.000) 2.845 1.823 ( 0.136 -1.260 0.000) 1.268 1.823 ( 0.136 1.260 0.000) 1.268 1.899 ( 6.893 -6.192 0.000) 9.266 1.899 ( 6.893 6.192 0.000) 9.266 1.968 ( 1.607 -2.782 0.000) 3.213 1.968 ( 1.607 2.782 0.000) 3.213 2.019 ( -4.965 -3.436 0.000) 6.038 2.019 ( -4.965 3.436 0.000) 6.038 2.234 ( -1.835 -5.019 0.000) 5.344 2.234 ( -1.835 5.019 0.000) 5.344 2.289 ( 1.563 -2.367 0.000) 2.836 2.289 ( 1.563 2.367 0.000) 2.836 2.394 ( 1.033 -3.989 0.000) 4.121 2.394 ( 1.033 3.989 0.000) 4.121 2.461 ( -5.906 -4.538 0.000) 7.448 2.461 ( -5.906 4.538 0.000) 7.448 2.534 ( -4.212 -5.378 0.000) 6.831 2.534 ( -4.212 5.378 0.000) 6.831 2.839 ( 0.950 -1.783 0.000) 2.020 2.839 ( 0.950 1.783 0.000) 2.020 2.888 ( 2.255 -0.744 0.000) 2.374 2.888 ( 2.255 0.744 0.000) 2.374 2.998 ( -0.590 -0.720 0.000) 0.931 2.998 ( -0.590 0.720 0.000) 0.931 3.007 ( 0.758 -3.829 0.000) 3.903 3.007 ( 0.758 3.829 0.000) 3.903 3.252 ( 1.680 -0.795 0.000) 1.859 3.252 ( 1.680 0.795 0.000) 1.859 3.294 ( -1.191 -0.505 0.000) 1.293 3.294 ( -1.191 0.505 0.000) 1.293 3.642 ( 2.046 -0.672 0.000) 2.153 3.642 ( 2.046 0.672 0.000) 2.153 3.665 ( 0.762 -1.854 0.000) 2.005 3.665 ( 0.762 1.854 0.000) 2.005 3.689 ( 0.438 -0.600 0.000) 0.743 3.689 ( 0.438 0.600 0.000) 0.743 3.812 ( -3.836 -1.475 0.000) 4.109 3.812 ( -3.836 1.475 0.000) 4.109 3.857 ( 2.096 -0.275 0.000) 2.114 3.857 ( 2.096 0.275 0.000) 2.114 3.944 ( -1.184 -1.611 0.000) 2.000 3.944 ( -1.184 1.611 0.000) 2.000 4.062 ( 1.659 -0.773 0.000) 1.830 4.062 ( 1.659 0.773 0.000) 1.830 4.122 ( -0.662 -1.851 0.000) 1.965 4.122 ( -0.662 1.851 0.000) 1.965 4.240 ( 0.838 -4.559 0.000) 4.635 4.240 ( 0.838 4.559 0.000) 4.635 4.314 ( -2.007 -5.621 0.000) 5.968 4.314 ( -2.007 5.621 0.000) 5.968 4.617 ( 0.473 -0.792 0.000) 0.922 4.617 ( 0.473 0.792 0.000) 0.922 4.640 ( -0.396 -1.329 0.000) 1.386 4.640 ( -0.396 1.329 0.000) 1.386 4.892 ( 0.649 -0.562 0.000) 0.858 4.892 ( 0.649 0.562 0.000) 0.858 4.912 ( -0.167 -1.482 0.000) 1.492 4.912 ( -0.167 1.482 0.000) 1.492 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -1.392 -3.623 0.000) 3.882 1.361 ( 1.392 -3.623 0.000) 3.882 1.361 ( -1.392 3.623 0.000) 3.882 1.361 ( 1.392 3.623 0.000) 3.882 1.472 ( -1.787 -4.273 0.000) 4.632 1.472 ( 1.787 -4.273 0.000) 4.632 1.472 ( -1.787 4.273 0.000) 4.632 1.472 ( 1.787 4.273 0.000) 4.632 1.692 ( -0.880 -4.055 0.000) 4.149 1.692 ( 0.880 -4.055 0.000) 4.149 1.692 ( -0.880 4.055 0.000) 4.149 1.692 ( 0.880 4.055 0.000) 4.149 1.789 ( -2.961 -2.506 0.000) 3.879 1.789 ( 2.961 -2.506 0.000) 3.879 1.789 ( -2.961 2.506 0.000) 3.879 1.789 ( 2.961 2.506 0.000) 3.879 1.967 ( -0.535 -2.768 0.000) 2.819 1.967 ( 0.535 -2.768 0.000) 2.819 1.967 ( -0.535 2.768 0.000) 2.819 1.967 ( 0.535 2.768 0.000) 2.819 2.106 ( -10.248 -4.280 0.000) 11.106 2.106 ( -10.248 4.280 0.000) 11.106 2.106 ( 10.248 -4.280 0.000) 11.106 2.106 ( 10.248 4.280 0.000) 11.106 2.337 ( -3.388 -4.387 0.000) 5.543 2.337 ( 3.388 -4.387 0.000) 5.543 2.337 ( -3.388 4.387 0.000) 5.543 2.337 ( 3.388 4.387 0.000) 5.543 2.456 ( -3.154 -1.451 0.000) 3.472 2.456 ( -3.154 1.451 0.000) 3.472 2.456 ( 3.154 -1.451 0.000) 3.472 2.456 ( 3.154 1.451 0.000) 3.472 2.885 ( -2.441 -1.291 0.000) 2.761 2.885 ( 2.441 -1.291 0.000) 2.761 2.885 ( -2.441 1.291 0.000) 2.761 2.885 ( 2.441 1.291 0.000) 2.761 3.003 ( -0.859 -2.579 0.000) 2.718 3.003 ( 0.859 -2.579 0.000) 2.718 3.003 ( -0.859 2.579 0.000) 2.718 3.003 ( 0.859 2.579 0.000) 2.718 3.275 ( -0.756 -0.890 0.000) 1.168 3.275 ( 0.756 -0.890 0.000) 1.168 3.275 ( -0.756 0.890 0.000) 1.168 3.275 ( 0.756 0.890 0.000) 1.168 3.675 ( -0.125 -1.516 0.000) 1.521 3.675 ( 0.125 -1.516 0.000) 1.521 3.675 ( -0.125 1.516 0.000) 1.521 3.675 ( 0.125 1.516 0.000) 1.521 3.727 ( -4.034 -1.066 0.000) 4.173 3.727 ( -4.034 1.066 0.000) 4.173 3.727 ( 4.034 -1.066 0.000) 4.173 3.727 ( 4.034 1.066 0.000) 4.173 3.905 ( -2.470 -0.622 0.000) 2.547 3.905 ( -2.470 0.622 0.000) 2.547 3.905 ( 2.470 -0.622 0.000) 2.547 3.905 ( 2.470 0.622 0.000) 2.547 4.098 ( -1.674 -0.824 0.000) 1.866 4.098 ( -1.674 0.824 0.000) 1.866 4.098 ( 1.674 -0.824 0.000) 1.866 4.098 ( 1.674 0.824 0.000) 1.866 4.270 ( -2.106 -4.830 0.000) 5.269 4.270 ( 2.106 -4.830 0.000) 5.269 4.270 ( -2.106 4.830 0.000) 5.269 4.270 ( 2.106 4.830 0.000) 5.269 4.629 ( -0.660 -1.068 0.000) 1.255 4.629 ( 0.660 -1.068 0.000) 1.255 4.629 ( -0.660 1.068 0.000) 1.255 4.629 ( 0.660 1.068 0.000) 1.255 4.905 ( -0.548 -1.165 0.000) 1.288 4.905 ( 0.548 -1.165 0.000) 1.288 4.905 ( -0.548 1.165 0.000) 1.288 4.905 ( 0.548 1.165 0.000) 1.288 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 0.000 0.000 14.629) 14.629 0.305 ( 0.000 0.000 16.029) 16.029 0.550 ( 0.000 0.000 28.051) 28.051 0.732 ( 0.000 0.000 -7.138) 7.138 0.896 ( 0.000 0.000 -13.409) 13.409 0.966 ( 0.000 0.000 2.967) 2.967 1.102 ( 0.000 0.000 3.381) 3.381 1.116 ( 0.000 0.000 -3.238) 3.238 1.270 ( 0.000 0.000 -5.371) 5.371 1.330 ( 0.000 0.000 3.192) 3.192 1.341 ( 0.000 0.000 -0.439) 0.439 1.347 ( 0.000 0.000 -0.361) 0.361 1.397 ( 0.000 0.000 -2.347) 2.347 1.408 ( 0.000 0.000 2.014) 2.014 1.418 ( 0.000 0.000 4.027) 4.027 1.447 ( 0.000 0.000 -5.701) 5.701 1.490 ( 0.000 0.000 -1.567) 1.567 1.545 ( 0.000 0.000 -6.285) 6.285 1.729 ( 0.000 0.000 -0.045) 0.045 1.756 ( 0.000 0.000 2.330) 2.330 1.799 ( 0.000 0.000 5.569) 5.569 1.834 ( 0.000 0.000 -1.104) 1.104 1.916 ( 0.000 0.000 -4.403) 4.403 1.992 ( 0.000 0.000 -1.484) 1.484 2.027 ( 0.000 0.000 0.449) 0.449 2.030 ( 0.000 0.000 1.113) 1.113 2.047 ( 0.000 0.000 -0.360) 0.360 2.147 ( 0.000 0.000 -4.192) 4.192 2.412 ( 0.000 0.000 -0.538) 0.538 2.470 ( 0.000 0.000 -2.664) 2.664 2.593 ( 0.000 0.000 5.760) 5.760 2.670 ( 0.000 0.000 1.111) 1.111 2.853 ( 0.000 0.000 2.861) 2.861 2.854 ( 0.000 0.000 0.927) 0.927 2.900 ( 0.000 0.000 -0.930) 0.930 2.969 ( 0.000 0.000 -0.493) 0.493 3.014 ( 0.000 0.000 5.229) 5.229 3.042 ( 0.000 0.000 2.098) 2.098 3.068 ( 0.000 0.000 0.334) 0.334 3.142 ( 0.000 0.000 -2.083) 2.083 3.217 ( 0.000 0.000 0.231) 0.231 3.229 ( 0.000 0.000 -0.276) 0.276 3.256 ( 0.000 0.000 -4.961) 4.961 3.305 ( 0.000 0.000 -8.661) 8.661 3.307 ( 0.000 0.000 0.388) 0.388 3.329 ( 0.000 0.000 -0.551) 0.551 3.366 ( 0.000 0.000 4.096) 4.096 3.452 ( 0.000 0.000 -0.640) 0.640 3.489 ( 0.000 0.000 1.230) 1.230 3.543 ( 0.000 0.000 1.643) 1.643 3.671 ( 0.000 0.000 4.552) 4.552 3.740 ( 0.000 0.000 -0.673) 0.673 3.779 ( 0.000 0.000 -0.821) 0.821 3.794 ( 0.000 0.000 -2.760) 2.760 3.921 ( 0.000 0.000 2.009) 2.009 3.931 ( 0.000 0.000 0.845) 0.845 3.988 ( 0.000 0.000 -0.250) 0.250 4.005 ( 0.000 0.000 0.859) 0.859 4.019 ( 0.000 0.000 1.018) 1.018 4.030 ( 0.000 0.000 -2.710) 2.710 4.044 ( 0.000 0.000 -0.738) 0.738 4.064 ( 0.000 0.000 -0.872) 0.872 4.481 ( 0.000 0.000 3.060) 3.060 4.569 ( 0.000 0.000 -0.769) 0.769 4.675 ( 0.000 0.000 0.685) 0.685 4.709 ( 0.000 0.000 -0.688) 0.688 4.823 ( 0.000 0.000 3.329) 3.329 4.974 ( 0.000 0.000 -2.858) 2.858 5.069 ( 0.000 0.000 -0.393) 0.393 5.091 ( 0.000 0.000 -1.532) 1.532 5.174 ( 0.000 0.000 0.260) 0.260 5.181 ( 0.000 0.000 0.068) 0.068 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 10.662 0.000 9.830) 14.502 0.456 ( 11.349 0.000 10.577) 15.513 0.772 ( 17.984 0.000 17.477) 25.077 0.785 ( 4.910 0.000 -6.525) 8.166 0.860 ( -8.933 0.000 3.748) 9.688 0.905 ( -1.488 0.000 -7.988) 8.126 0.993 ( -6.038 0.000 -0.219) 6.042 1.050 ( -6.000 0.000 -4.260) 7.358 1.166 ( -7.171 0.000 -6.053) 9.384 1.298 ( -0.852 0.000 4.517) 4.597 1.365 ( 2.414 0.000 0.697) 2.513 1.390 ( 1.983 0.000 -0.132) 1.987 1.414 ( 0.923 0.000 1.268) 1.569 1.441 ( 0.342 0.000 -4.619) 4.632 1.458 ( 2.099 0.000 -2.891) 3.573 1.482 ( -0.870 0.000 -1.350) 1.606 1.505 ( -4.260 0.000 -0.406) 4.280 1.538 ( 7.512 0.000 0.836) 7.558 1.616 ( -6.430 0.000 4.062) 7.606 1.801 ( 4.125 0.000 1.716) 4.467 1.815 ( -5.461 0.000 -4.403) 7.015 1.863 ( 2.761 0.000 -0.939) 2.916 1.908 ( 6.148 0.000 2.115) 6.501 1.990 ( -3.523 0.000 0.551) 3.565 2.014 ( -3.131 0.000 -0.439) 3.162 2.067 ( 5.148 0.000 2.160) 5.583 2.124 ( 4.135 0.000 -2.704) 4.941 2.145 ( 2.331 0.000 -4.917) 5.442 2.350 ( -5.178 0.000 -2.219) 5.633 2.425 ( -4.419 0.000 -4.806) 6.529 2.506 ( -6.453 0.000 4.466) 7.848 2.593 ( -5.105 0.000 1.268) 5.260 2.881 ( 2.548 0.000 1.067) 2.762 2.929 ( 4.533 0.000 1.263) 4.706 2.932 ( 2.987 0.000 -1.014) 3.154 2.970 ( 0.878 0.000 0.419) 0.973 3.010 ( -2.765 0.000 1.818) 3.309 3.053 ( 1.782 0.000 -0.183) 1.791 3.090 ( -3.904 0.000 -1.447) 4.164 3.116 ( 4.054 0.000 3.838) 5.582 3.186 ( -6.880 0.000 -3.749) 7.835 3.248 ( 1.881 0.000 -0.053) 1.882 3.250 ( -2.155 0.000 -1.553) 2.656 3.255 ( 2.242 0.000 -0.364) 2.271 3.302 ( -0.533 0.000 0.328) 0.626 3.321 ( -0.803 0.000 -0.500) 0.946 3.419 ( -0.811 0.000 3.401) 3.496 3.435 ( 4.156 0.000 0.695) 4.214 3.480 ( -2.881 0.000 -1.055) 3.068 3.534 ( -0.395 0.000 2.682) 2.711 3.675 ( -1.037 0.000 6.701) 6.780 3.707 ( 1.710 0.000 2.364) 2.917 3.735 ( -1.360 0.000 -0.819) 1.588 3.801 ( 1.416 0.000 0.168) 1.426 3.815 ( -2.656 0.000 -0.642) 2.733 3.881 ( -3.240 0.000 -1.533) 3.584 4.007 ( 0.211 0.000 0.877) 0.902 4.017 ( -0.164 0.000 0.990) 1.003 4.047 ( 0.298 0.000 -0.754) 0.811 4.061 ( -0.271 0.000 -0.850) 0.893 4.105 ( 7.366 0.000 0.069) 7.366 4.175 ( 7.957 0.000 -3.795) 8.815 4.412 ( -6.010 0.000 2.739) 6.605 4.467 ( -5.785 0.000 1.794) 6.057 4.731 ( 2.159 0.000 -0.177) 2.167 4.763 ( 2.341 0.000 -1.150) 2.608 4.799 ( -0.020 0.000 0.943) 0.943 4.894 ( -3.999 0.000 -0.879) 4.095 5.039 ( 0.368 0.000 3.216) 3.237 5.148 ( -2.290 0.000 -0.619) 2.372 5.215 ( 3.676 0.000 -1.636) 4.023 5.267 ( 3.711 0.000 -6.245) 7.264 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -11.642 0.000 5.792) 13.003 0.648 ( 11.642 0.000 5.792) 13.003 0.701 ( -12.595 0.000 4.853) 13.497 0.701 ( 12.595 0.000 4.853) 13.497 0.912 ( -7.164 0.000 -5.378) 8.958 0.912 ( 7.164 0.000 -5.378) 8.958 1.013 ( -4.529 0.000 -6.725) 8.108 1.013 ( 4.529 0.000 -6.725) 8.108 1.181 ( -14.000 0.000 5.733) 15.128 1.181 ( 14.000 0.000 5.733) 15.128 1.398 ( -0.681 0.000 1.169) 1.353 1.398 ( 0.681 0.000 1.169) 1.353 1.421 ( -1.052 0.000 -0.267) 1.085 1.421 ( 1.052 0.000 -0.267) 1.085 1.453 ( -2.064 0.000 -0.740) 2.193 1.453 ( 2.064 0.000 -0.740) 2.193 1.519 ( -3.029 0.000 2.745) 4.088 1.519 ( 3.029 0.000 2.745) 4.088 1.693 ( -7.216 0.000 -1.740) 7.423 1.693 ( 7.216 0.000 -1.740) 7.423 1.899 ( -5.135 0.000 0.879) 5.210 1.899 ( 5.135 0.000 0.879) 5.210 1.936 ( -4.168 0.000 -0.611) 4.213 1.936 ( 4.168 0.000 -0.611) 4.213 2.034 ( -5.721 0.000 0.295) 5.729 2.034 ( 5.721 0.000 0.295) 5.729 2.215 ( -1.911 0.000 -3.394) 3.895 2.215 ( 1.911 0.000 -3.394) 3.895 2.305 ( -4.798 0.000 -3.395) 5.877 2.305 ( 4.798 0.000 -3.395) 5.877 2.481 ( -4.432 0.000 0.354) 4.446 2.481 ( 4.432 0.000 0.354) 4.446 2.944 ( -3.461 0.000 1.352) 3.716 2.944 ( 3.461 0.000 1.352) 3.716 2.990 ( -1.148 0.000 0.056) 1.150 2.990 ( 1.148 0.000 0.056) 1.150 3.008 ( -4.164 0.000 -1.118) 4.312 3.008 ( 4.164 0.000 -1.118) 4.312 3.076 ( -2.667 0.000 -1.722) 3.175 3.076 ( 2.667 0.000 -1.722) 3.175 3.199 ( -3.424 0.000 4.397) 5.573 3.199 ( 3.424 0.000 4.397) 5.573 3.281 ( -1.170 0.000 0.018) 1.170 3.281 ( 1.170 0.000 0.018) 1.170 3.297 ( -1.503 0.000 -0.319) 1.536 3.297 ( 1.503 0.000 -0.319) 1.536 3.421 ( -1.841 0.000 0.726) 1.979 3.421 ( 1.841 0.000 0.726) 1.979 3.513 ( -2.334 0.000 2.175) 3.190 3.513 ( 2.334 0.000 2.175) 3.190 3.699 ( -1.919 0.000 4.068) 4.498 3.699 ( 1.919 0.000 4.068) 4.498 3.754 ( -2.794 0.000 -3.820) 4.733 3.754 ( 2.794 0.000 -3.820) 4.733 3.836 ( -1.736 0.000 -0.854) 1.935 3.836 ( 1.736 0.000 -0.854) 1.935 4.012 ( -0.264 0.000 0.929) 0.965 4.012 ( 0.264 0.000 0.929) 0.965 4.054 ( -0.406 0.000 -0.800) 0.897 4.054 ( 0.406 0.000 -0.800) 0.897 4.264 ( -8.093 0.000 1.374) 8.209 4.264 ( 8.093 0.000 1.374) 8.209 4.335 ( -7.488 0.000 -0.594) 7.511 4.335 ( 7.488 0.000 -0.594) 7.511 4.773 ( -0.830 0.000 0.674) 1.069 4.773 ( 0.830 0.000 0.674) 1.069 4.821 ( -2.564 0.000 -0.576) 2.628 4.821 ( 2.564 0.000 -0.576) 2.628 5.085 ( -3.505 0.000 1.137) 3.685 5.085 ( 3.505 0.000 1.137) 3.685 5.275 ( -1.921 0.000 -3.121) 3.665 5.275 ( 1.921 0.000 -3.121) 3.665 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 9.139 10.162) 13.667 0.403 ( 0.000 8.748 11.267) 14.265 0.783 ( 0.000 19.117 17.273) 25.764 0.784 ( 0.000 4.351 -6.900) 8.157 0.907 ( 0.000 1.610 -12.204) 12.309 1.059 ( 0.000 6.809 1.147) 6.905 1.155 ( 0.000 3.594 -2.611) 4.442 1.158 ( 0.000 7.149 3.520) 7.969 1.271 ( 0.000 -0.118 -2.313) 2.316 1.310 ( 0.000 0.786 4.811) 4.874 1.363 ( 0.000 1.853 -2.746) 3.312 1.390 ( 0.000 -0.655 -1.898) 2.008 1.413 ( 0.000 3.864 -1.270) 4.067 1.426 ( 0.000 1.333 -0.618) 1.469 1.467 ( 0.000 4.832 2.356) 5.376 1.497 ( 0.000 7.674 -3.162) 8.300 1.556 ( 0.000 6.222 -1.812) 6.481 1.586 ( 0.000 3.748 -1.466) 4.025 1.685 ( 0.000 0.757 3.229) 3.316 1.779 ( 0.000 0.312 1.965) 1.990 1.899 ( 0.000 4.255 1.370) 4.470 1.932 ( 0.000 11.011 -3.723) 11.624 1.937 ( 0.000 1.358 -1.175) 1.796 2.018 ( 0.000 1.867 -1.282) 2.265 2.028 ( 0.000 0.717 -0.168) 0.737 2.045 ( 0.000 0.723 -0.129) 0.735 2.061 ( 0.000 3.124 0.235) 3.133 2.143 ( 0.000 -0.346 -3.547) 3.564 2.386 ( 0.000 -2.317 -0.889) 2.482 2.424 ( 0.000 -3.917 -2.359) 4.572 2.564 ( 0.000 -1.984 4.987) 5.367 2.654 ( 0.000 -0.890 0.041) 0.891 2.847 ( 0.000 0.766 1.555) 1.733 2.906 ( 0.000 2.592 2.848) 3.851 2.908 ( 0.000 -0.713 0.742) 1.029 2.994 ( 0.000 3.128 -0.650) 3.195 3.034 ( 0.000 -1.817 1.768) 2.535 3.069 ( 0.000 6.686 2.111) 7.011 3.110 ( 0.000 5.787 2.022) 6.130 3.112 ( 0.000 -3.513 -1.154) 3.698 3.257 ( 0.000 3.134 -3.196) 4.476 3.269 ( 0.000 -1.308 -6.509) 6.639 3.297 ( 0.000 5.815 -0.750) 5.863 3.301 ( 0.000 1.910 2.331) 3.013 3.363 ( 0.000 4.131 0.588) 4.173 3.374 ( 0.000 2.085 1.704) 2.693 3.381 ( 0.000 0.911 0.619) 1.102 3.417 ( 0.000 -2.899 -0.521) 2.946 3.498 ( 0.000 1.225 1.664) 2.067 3.522 ( 0.000 -1.574 2.408) 2.876 3.687 ( 0.000 1.573 2.308) 2.793 3.708 ( 0.000 -3.269 -0.721) 3.348 3.738 ( 0.000 -3.434 -2.389) 4.183 3.754 ( 0.000 -1.701 -0.308) 1.728 3.874 ( 0.000 0.259 0.175) 0.313 3.891 ( 0.000 -2.429 0.627) 2.509 3.927 ( 0.000 -1.080 0.785) 1.335 3.974 ( 0.000 -3.331 -2.426) 4.120 4.020 ( 0.000 0.030 1.914) 1.914 4.099 ( 0.000 3.379 -0.976) 3.517 4.122 ( 0.000 3.919 -0.363) 3.936 4.166 ( 0.000 4.434 -1.960) 4.847 4.417 ( 0.000 -5.915 3.780) 7.019 4.593 ( 0.000 1.120 -6.550) 6.645 4.666 ( 0.000 -0.782 0.636) 1.008 4.698 ( 0.000 -1.147 -0.632) 1.309 4.820 ( 0.000 -0.293 2.963) 2.978 4.931 ( 0.000 -3.611 1.026) 3.754 5.012 ( 0.000 -4.294 0.397) 4.312 5.042 ( 0.000 -2.427 -0.740) 2.537 5.151 ( 0.000 -2.236 0.222) 2.247 5.156 ( 0.000 -2.269 -0.004) 2.269 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 9.914 7.493 6.640) 14.089 0.564 ( 11.173 8.042 7.808) 15.827 0.812 ( 1.964 2.698 -5.229) 6.203 0.915 ( 9.208 11.830 9.030) 17.501 0.921 ( -0.892 4.310 -2.465) 5.045 0.959 ( -4.150 7.627 -0.716) 8.712 1.044 ( -6.366 5.125 1.408) 8.293 1.090 ( -5.764 3.388 -4.062) 7.824 1.193 ( -6.485 3.237 -2.844) 7.786 1.309 ( 0.649 2.734 4.451) 5.264 1.393 ( 2.502 0.690 -1.490) 2.993 1.413 ( 0.843 0.745 1.587) 1.945 1.442 ( 1.916 3.002 -0.888) 3.670 1.473 ( 3.717 3.889 -1.516) 5.589 1.518 ( 0.744 8.084 -2.259) 8.427 1.541 ( -0.243 5.465 -1.632) 5.709 1.556 ( 2.001 3.153 0.257) 3.743 1.586 ( 2.159 5.041 -0.116) 5.485 1.644 ( -4.324 3.284 3.382) 6.396 1.775 ( 1.588 -0.434 0.684) 1.783 1.854 ( -4.753 3.655 -1.352) 6.147 1.891 ( -0.228 3.527 -1.230) 3.742 1.964 ( -2.208 -0.410 -0.888) 2.414 2.002 ( -2.234 0.407 -1.082) 2.515 2.031 ( 1.782 6.112 0.757) 6.411 2.062 ( 4.560 -0.269 2.459) 5.187 2.132 ( 0.729 0.313 -1.731) 1.904 2.167 ( 5.224 2.385 -3.734) 6.850 2.334 ( -3.985 -1.227 -1.900) 4.582 2.409 ( -2.363 -1.329 -4.346) 5.122 2.492 ( -5.195 -1.046 4.485) 6.942 2.581 ( -5.157 -0.596 0.682) 5.235 2.904 ( 4.329 0.885 0.436) 4.440 2.926 ( 2.322 -0.564 -0.037) 2.389 2.936 ( 2.171 -0.291 2.008) 2.972 2.987 ( 0.425 3.190 -0.401) 3.243 3.049 ( 0.567 -0.139 -1.112) 1.256 3.072 ( -2.704 4.435 0.051) 5.194 3.103 ( -0.631 1.782 1.316) 2.303 3.123 ( 1.272 1.067 2.947) 3.383 3.178 ( -6.281 0.189 -1.614) 6.487 3.242 ( -0.642 1.522 -1.002) 1.932 3.292 ( 0.519 2.239 0.896) 2.467 3.326 ( 0.535 3.556 1.283) 3.819 3.338 ( -2.223 1.966 1.608) 3.376 3.358 ( 0.299 4.532 -0.687) 4.593 3.433 ( 1.002 0.352 0.335) 1.114 3.437 ( 3.478 -0.048 -0.778) 3.564 3.487 ( -0.939 0.930 1.762) 2.203 3.535 ( 0.144 0.531 1.045) 1.181 3.673 ( -1.332 -0.456 1.185) 1.840 3.682 ( -0.029 -2.679 0.475) 2.721 3.721 ( 0.001 -0.337 0.323) 0.467 3.782 ( 2.128 -1.184 0.326) 2.457 3.808 ( -3.764 0.637 -0.647) 3.872 3.864 ( -2.451 -1.396 -1.580) 3.234 3.979 ( 2.552 -2.476 0.143) 3.558 4.010 ( 0.715 -1.347 0.218) 1.541 4.042 ( 2.825 -0.883 -0.614) 3.023 4.096 ( -0.389 2.798 -1.501) 3.199 4.140 ( 2.793 3.135 1.429) 4.435 4.217 ( 4.921 2.890 -2.096) 6.079 4.366 ( -4.803 -4.425 3.566) 7.441 4.477 ( -6.612 1.013 -0.868) 6.745 4.718 ( 2.010 -1.253 -0.256) 2.382 4.746 ( 2.724 -1.698 -1.933) 3.747 4.790 ( -0.946 -0.731 1.696) 2.075 4.873 ( -3.627 -1.953 -0.508) 4.151 5.010 ( 1.004 -2.528 2.642) 3.792 5.114 ( -1.127 -3.414 -1.278) 3.815 5.180 ( 3.608 -3.575 -1.606) 5.327 5.195 ( 3.427 -4.539 -1.628) 5.916 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -11.006 4.834 3.492) 12.517 0.713 ( 11.006 4.834 3.492) 12.517 0.773 ( -9.089 7.415 4.946) 12.730 0.773 ( 9.089 7.415 4.946) 12.730 0.946 ( -3.336 3.768 -4.945) 7.056 0.946 ( 3.336 3.768 -4.945) 7.056 1.053 ( -3.664 3.707 -6.126) 8.043 1.053 ( 3.664 3.707 -6.126) 8.043 1.243 ( -10.732 6.551 5.580) 13.756 1.243 ( 10.732 6.551 5.580) 13.756 1.405 ( -0.398 1.029 1.893) 2.191 1.405 ( 0.398 1.029 1.893) 2.191 1.493 ( -2.134 4.743 -0.666) 5.244 1.493 ( 2.134 4.743 -0.666) 5.244 1.529 ( -0.794 6.281 -0.698) 6.369 1.529 ( 0.794 6.281 -0.698) 6.369 1.552 ( -3.362 5.435 2.390) 6.823 1.552 ( 3.362 5.435 2.390) 6.823 1.720 ( -7.130 2.987 -2.147) 8.024 1.720 ( 7.130 2.987 -2.147) 8.024 1.867 ( -5.302 -2.286 0.459) 5.792 1.867 ( 5.302 -2.286 0.459) 5.792 1.937 ( -3.209 0.729 -0.830) 3.393 1.937 ( 3.209 0.729 -0.830) 3.393 2.080 ( -1.911 3.604 0.043) 4.079 2.080 ( 1.911 3.604 0.043) 4.079 2.208 ( -3.461 -0.962 -0.725) 3.664 2.208 ( 3.461 -0.962 -0.725) 3.664 2.316 ( -4.163 1.275 -3.893) 5.840 2.316 ( 4.163 1.275 -3.893) 5.840 2.480 ( -3.889 0.062 0.494) 3.921 2.480 ( 3.889 0.062 0.494) 3.921 2.963 ( -0.386 -0.928 0.068) 1.007 2.963 ( 0.386 -0.928 0.068) 1.007 3.003 ( -3.065 3.944 0.153) 4.997 3.003 ( 3.065 3.944 0.153) 4.997 3.026 ( -4.221 -0.726 -0.382) 4.300 3.026 ( 4.221 -0.726 -0.382) 4.300 3.072 ( -2.557 2.094 -1.575) 3.661 3.072 ( 2.557 2.094 -1.575) 3.661 3.193 ( -3.598 0.167 4.486) 5.753 3.193 ( 3.598 0.167 4.486) 5.753 3.317 ( -0.879 1.516 0.868) 1.956 3.317 ( 0.879 1.516 0.868) 1.956 3.347 ( -1.723 4.997 1.131) 5.405 3.347 ( 1.723 4.997 1.131) 5.405 3.443 ( -0.523 1.074 -1.034) 1.579 3.443 ( 0.523 1.074 -1.034) 1.579 3.518 ( -1.972 0.923 1.885) 2.879 3.518 ( 1.972 0.923 1.885) 2.879 3.685 ( -0.848 -2.730 0.840) 2.979 3.685 ( 0.848 -2.730 0.840) 2.979 3.734 ( -2.708 0.404 -1.812) 3.283 3.734 ( 2.708 0.404 -1.812) 3.283 3.824 ( -1.920 -0.716 -0.723) 2.173 3.824 ( 1.920 -0.716 -0.723) 2.173 4.007 ( -0.711 -1.142 0.756) 1.543 4.007 ( 0.711 -1.142 0.756) 1.543 4.082 ( -1.087 1.724 -1.767) 2.698 4.082 ( 1.087 1.724 -1.767) 2.698 4.245 ( -6.654 -1.543 2.901) 7.421 4.245 ( 6.654 -1.543 2.901) 7.421 4.342 ( -6.941 0.942 -1.272) 7.120 4.342 ( 6.941 0.942 -1.272) 7.120 4.758 ( -0.990 -1.444 0.350) 1.786 4.758 ( 0.990 -1.444 0.350) 1.786 4.805 ( -2.486 -1.489 -0.387) 2.924 4.805 ( 2.486 -1.489 -0.387) 2.924 5.059 ( -3.319 -2.408 0.882) 4.195 5.059 ( 3.319 -2.408 0.882) 4.195 5.225 ( -0.721 -4.358 -2.187) 4.929 5.225 ( 0.721 -4.358 -2.187) 4.929 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 11.513 6.156) 13.055 0.620 ( 0.000 14.369 2.961) 14.671 0.880 ( 0.000 5.352 -6.794) 8.648 0.960 ( 0.000 4.546 -10.391) 11.342 1.154 ( 0.000 13.020 5.405) 14.097 1.206 ( 0.000 11.196 3.180) 11.639 1.220 ( 0.000 2.189 1.288) 2.540 1.282 ( 0.000 2.028 -0.199) 2.038 1.332 ( 0.000 6.849 2.660) 7.347 1.376 ( 0.000 1.794 -1.337) 2.237 1.382 ( 0.000 8.124 3.191) 8.728 1.419 ( 0.000 3.049 0.939) 3.190 1.512 ( 0.000 6.446 -1.298) 6.576 1.525 ( 0.000 6.444 -0.781) 6.492 1.578 ( 0.000 6.542 0.925) 6.607 1.635 ( 0.000 4.740 -0.320) 4.751 1.677 ( 0.000 5.125 -0.594) 5.160 1.706 ( 0.000 8.056 -2.368) 8.396 1.800 ( 0.000 11.445 1.213) 11.509 1.820 ( 0.000 3.474 0.433) 3.501 1.950 ( 0.000 0.864 1.930) 2.114 1.986 ( 0.000 -2.381 0.200) 2.389 1.989 ( 0.000 4.388 0.996) 4.500 2.037 ( 0.000 -0.208 -0.273) 0.343 2.082 ( 0.000 1.286 -3.949) 4.153 2.106 ( 0.000 1.089 -2.347) 2.587 2.161 ( 0.000 6.177 0.117) 6.178 2.215 ( 0.000 10.829 -1.753) 10.970 2.342 ( 0.000 -1.746 -1.915) 2.591 2.343 ( 0.000 -3.756 -1.490) 4.041 2.540 ( 0.000 -0.253 4.064) 4.072 2.658 ( 0.000 1.478 -1.198) 1.903 2.883 ( 0.000 2.960 -0.134) 2.963 2.896 ( 0.000 -0.403 3.146) 3.171 2.951 ( 0.000 -3.922 1.410) 4.167 2.956 ( 0.000 2.767 1.249) 3.036 3.007 ( 0.000 -3.020 -1.701) 3.466 3.149 ( 0.000 5.484 1.707) 5.744 3.162 ( 0.000 -2.391 -5.382) 5.889 3.229 ( 0.000 -3.863 2.835) 4.791 3.248 ( 0.000 8.912 3.021) 9.410 3.282 ( 0.000 5.780 -3.664) 6.844 3.302 ( 0.000 -2.769 4.237) 5.061 3.347 ( 0.000 -3.187 -0.805) 3.287 3.414 ( 0.000 2.935 -1.812) 3.450 3.419 ( 0.000 0.620 -0.099) 0.628 3.448 ( 0.000 7.555 0.618) 7.580 3.461 ( 0.000 6.352 0.456) 6.369 3.526 ( 0.000 2.385 3.324) 4.091 3.532 ( 0.000 1.515 2.338) 2.786 3.616 ( 0.000 -5.620 -0.762) 5.671 3.683 ( 0.000 -1.841 -3.240) 3.726 3.739 ( 0.000 3.224 0.402) 3.249 3.741 ( 0.000 0.864 1.442) 1.681 3.841 ( 0.000 -2.116 -0.087) 2.118 3.898 ( 0.000 -0.965 -0.172) 0.980 3.910 ( 0.000 -2.828 -0.306) 2.844 3.923 ( 0.000 1.675 -2.286) 2.834 4.000 ( 0.000 -0.566 1.470) 1.576 4.107 ( 0.000 -4.571 -3.981) 6.061 4.192 ( 0.000 2.996 0.962) 3.147 4.233 ( 0.000 2.866 -0.566) 2.922 4.310 ( 0.000 -2.833 5.923) 6.565 4.591 ( 0.000 -1.159 -8.822) 8.898 4.650 ( 0.000 -0.689 0.380) 0.787 4.669 ( 0.000 -1.670 -0.385) 1.714 4.812 ( 0.000 -0.540 2.057) 2.127 4.864 ( 0.000 -3.119 2.559) 4.034 4.944 ( 0.000 -2.844 0.036) 2.845 4.987 ( 0.000 -2.878 -0.892) 3.013 5.095 ( 0.000 -3.190 0.105) 3.192 5.099 ( 0.000 -3.415 -0.044) 3.415 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 6.770 12.226 2.609) 14.217 0.735 ( 10.002 9.795 4.675) 14.759 0.900 ( 2.046 6.205 -4.529) 7.950 0.981 ( -0.370 4.375 -4.844) 6.538 1.096 ( -4.040 5.647 -2.474) 7.371 1.156 ( -6.031 7.289 0.609) 9.480 1.175 ( -6.869 5.262 -1.960) 8.872 1.227 ( 1.686 11.428 2.010) 11.725 1.297 ( -0.413 9.413 4.006) 10.238 1.402 ( 2.329 2.946 4.227) 5.654 1.410 ( 0.354 2.957 0.204) 2.985 1.463 ( 2.485 5.594 0.829) 6.177 1.521 ( 3.103 5.995 0.912) 6.812 1.565 ( 2.115 4.706 0.450) 5.179 1.620 ( 1.646 3.445 -0.036) 3.819 1.662 ( 1.497 6.063 -0.992) 6.323 1.671 ( 0.016 5.794 -1.202) 5.917 1.714 ( 1.250 6.428 -0.427) 6.562 1.779 ( -1.659 10.545 0.492) 10.686 1.808 ( -0.798 2.825 -0.872) 3.062 1.928 ( -2.917 0.904 0.095) 3.056 1.950 ( -3.086 3.394 -0.133) 4.590 1.981 ( -1.575 4.760 -1.703) 5.295 2.027 ( -1.170 2.494 -0.851) 2.884 2.062 ( 1.382 0.749 1.551) 2.208 2.120 ( 2.286 0.972 -1.480) 2.891 2.205 ( 0.254 2.007 -0.294) 2.044 2.210 ( 0.168 7.695 -0.763) 7.735 2.321 ( -0.182 0.104 -1.797) 1.809 2.378 ( 1.237 -1.907 -3.286) 3.995 2.482 ( -3.462 0.230 4.012) 5.304 2.583 ( -5.915 0.857 -0.628) 6.010 2.903 ( 1.867 -0.592 2.183) 2.933 2.921 ( 2.056 -0.615 1.821) 2.814 2.937 ( 1.660 0.565 0.376) 1.793 3.010 ( 2.526 0.397 0.196) 2.565 3.042 ( 1.258 -0.297 -3.436) 3.672 3.105 ( -2.801 -1.116 -2.096) 3.672 3.151 ( -2.066 2.729 1.438) 3.713 3.208 ( -2.273 3.091 2.772) 4.734 3.227 ( -2.646 4.050 -1.348) 5.022 3.268 ( -1.718 1.216 1.255) 2.451 3.302 ( 2.494 0.186 1.293) 2.815 3.371 ( 0.281 0.279 1.269) 1.330 3.383 ( -0.992 4.356 0.903) 4.557 3.414 ( 1.795 0.464 -0.734) 1.994 3.474 ( 1.297 2.495 -0.046) 2.813 3.482 ( 0.234 4.807 -0.559) 4.845 3.510 ( -0.744 2.254 1.787) 2.971 3.555 ( 1.155 1.525 2.229) 2.937 3.612 ( -0.089 -3.150 0.642) 3.216 3.633 ( -3.109 -2.703 -2.179) 4.661 3.742 ( 0.818 1.925 1.003) 2.320 3.793 ( 3.073 3.041 -0.550) 4.358 3.826 ( -2.694 -0.507 -0.463) 2.780 3.869 ( -0.119 2.158 -1.223) 2.483 3.935 ( 1.405 -1.712 -0.951) 2.411 3.961 ( 2.143 -2.850 -1.033) 3.713 4.007 ( 1.060 -2.069 1.139) 2.589 4.095 ( -1.220 -4.577 -3.465) 5.869 4.203 ( 1.238 2.851 1.724) 3.554 4.269 ( 3.433 2.202 -0.876) 4.172 4.291 ( -1.761 -1.388 5.231) 5.691 4.494 ( -6.441 0.394 -3.851) 7.515 4.687 ( 1.780 -1.740 -0.189) 2.496 4.707 ( 2.571 -1.955 -1.965) 3.781 4.776 ( -1.913 -0.710 1.628) 2.610 4.827 ( -3.031 -2.484 0.221) 3.925 4.957 ( 1.569 -2.578 1.771) 3.499 5.035 ( 0.956 -4.035 -1.324) 4.353 5.101 ( 1.344 -3.931 -0.055) 4.155 5.118 ( 1.559 -3.831 -0.621) 4.182 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -6.564 8.207 2.789) 10.873 0.846 ( 6.564 8.207 2.789) 10.873 0.925 ( -4.804 8.537 2.968) 10.236 0.925 ( 4.804 8.537 2.968) 10.236 1.052 ( -2.656 6.060 -5.473) 8.587 1.052 ( 2.656 6.060 -5.473) 8.587 1.152 ( -4.400 6.205 -3.964) 8.577 1.152 ( 4.400 6.205 -3.964) 8.577 1.393 ( -3.116 5.744 2.156) 6.882 1.393 ( 3.116 5.744 2.156) 6.882 1.464 ( -3.270 6.448 2.499) 7.649 1.464 ( 3.270 6.448 2.499) 7.649 1.566 ( -0.897 4.316 3.831) 5.840 1.566 ( 0.897 4.316 3.831) 5.840 1.648 ( -2.158 5.571 0.866) 6.036 1.648 ( 2.158 5.571 0.866) 6.036 1.702 ( -2.231 5.532 -0.689) 6.004 1.702 ( 2.231 5.532 -0.689) 6.004 1.792 ( -3.276 2.953 -3.224) 5.463 1.792 ( 3.276 2.953 -3.224) 5.463 1.899 ( -0.415 8.172 0.120) 8.184 1.899 ( 0.415 8.172 0.120) 8.184 1.965 ( -1.825 2.069 -2.256) 3.564 1.965 ( 1.825 2.069 -2.256) 3.564 2.156 ( -0.235 3.581 0.044) 3.589 2.156 ( 0.235 3.581 0.044) 3.589 2.181 ( -2.613 -0.734 1.494) 3.098 2.181 ( 2.613 -0.734 1.494) 3.098 2.349 ( -2.706 1.606 -3.049) 4.381 2.349 ( 2.706 1.606 -3.049) 4.381 2.486 ( -3.338 0.359 1.294) 3.598 2.486 ( 3.338 0.359 1.294) 3.598 2.939 ( -0.781 -1.372 1.429) 2.130 2.939 ( 0.781 -1.372 1.429) 2.130 3.001 ( -3.224 -1.048 -0.774) 3.478 3.001 ( 3.224 -1.048 -0.774) 3.478 3.065 ( -3.221 2.266 -1.090) 4.087 3.065 ( 3.221 2.266 -1.090) 4.087 3.135 ( -3.119 2.268 -0.166) 3.859 3.135 ( 3.119 2.268 -0.166) 3.859 3.228 ( -1.712 3.236 1.739) 4.053 3.228 ( 1.712 3.236 1.739) 4.053 3.346 ( -1.634 1.068 0.896) 2.148 3.346 ( 1.634 1.068 0.896) 2.148 3.422 ( -3.382 2.621 2.093) 4.763 3.422 ( 3.382 2.621 2.093) 4.763 3.473 ( -1.560 1.867 -1.366) 2.790 3.473 ( 1.560 1.867 -1.366) 2.790 3.540 ( -2.249 1.659 0.230) 2.804 3.540 ( 2.249 1.659 0.230) 2.804 3.608 ( -0.305 -3.275 1.164) 3.489 3.608 ( 0.305 -3.275 1.164) 3.489 3.771 ( -2.096 1.581 -0.216) 2.634 3.771 ( 2.096 1.581 -0.216) 2.634 3.849 ( -1.849 4.091 -1.720) 4.808 3.849 ( 1.849 4.091 -1.720) 4.808 3.965 ( -1.184 -2.875 0.187) 3.115 3.965 ( 1.184 -2.875 0.187) 3.115 4.055 ( -2.755 -4.529 -1.929) 5.641 4.055 ( 2.755 -4.529 -1.929) 5.641 4.243 ( -2.567 1.321 3.630) 4.638 4.243 ( 2.567 1.321 3.630) 4.638 4.367 ( -5.951 1.246 -1.898) 6.369 4.367 ( 5.951 1.246 -1.898) 6.369 4.724 ( -1.143 -1.850 -0.187) 2.182 4.724 ( 1.143 -1.850 -0.187) 2.182 4.771 ( -1.883 -1.735 0.050) 2.561 4.771 ( 1.883 -1.735 0.050) 2.561 5.003 ( -2.683 -3.007 0.547) 4.067 5.003 ( 2.683 -3.007 0.547) 4.067 5.132 ( -0.532 -4.692 -1.043) 4.836 5.132 ( 0.532 -4.692 -1.043) 4.836 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 12.059 3.377) 12.523 0.913 ( 0.000 14.713 -1.133) 14.757 0.997 ( 0.000 6.743 -4.678) 8.206 1.080 ( 0.000 7.719 -7.004) 10.423 1.251 ( 0.000 1.784 6.285) 6.533 1.319 ( 0.000 6.666 2.395) 7.084 1.354 ( 0.000 4.932 2.606) 5.578 1.368 ( 0.000 5.074 3.440) 6.130 1.446 ( 0.000 4.224 -1.976) 4.664 1.495 ( 0.000 6.601 -4.351) 7.906 1.501 ( 0.000 5.218 0.514) 5.244 1.553 ( 0.000 8.896 -0.307) 8.902 1.618 ( 0.000 2.788 -0.540) 2.840 1.658 ( 0.000 7.392 -0.131) 7.393 1.720 ( 0.000 7.115 0.927) 7.176 1.722 ( 0.000 4.597 2.487) 5.227 1.793 ( 0.000 6.734 0.266) 6.740 1.828 ( 0.000 4.187 -3.602) 5.523 1.897 ( 0.000 4.645 1.300) 4.823 1.913 ( 0.000 -3.089 1.097) 3.278 1.991 ( 0.000 0.387 -0.509) 0.640 2.014 ( 0.000 3.827 -2.393) 4.513 2.019 ( 0.000 0.465 1.390) 1.466 2.065 ( 0.000 3.266 1.462) 3.578 2.078 ( 0.000 1.491 -1.431) 2.067 2.132 ( 0.000 1.211 -1.572) 1.985 2.250 ( 0.000 2.297 0.843) 2.447 2.324 ( 0.000 2.935 2.470) 3.836 2.345 ( 0.000 3.635 -2.416) 4.365 2.405 ( 0.000 6.805 -0.176) 6.807 2.559 ( 0.000 2.108 1.535) 2.608 2.698 ( 0.000 1.600 -2.704) 3.142 2.855 ( 0.000 -3.002 2.707) 4.042 2.898 ( 0.000 -2.038 3.440) 3.999 2.945 ( 0.000 2.396 -2.011) 3.128 2.993 ( 0.000 2.283 -0.390) 2.316 3.013 ( 0.000 2.417 -0.155) 2.422 3.093 ( 0.000 -2.980 -4.890) 5.726 3.140 ( 0.000 -4.037 3.981) 5.670 3.196 ( 0.000 -3.426 2.341) 4.149 3.277 ( 0.000 -4.180 -1.633) 4.488 3.299 ( 0.000 5.011 2.576) 5.635 3.327 ( 0.000 0.086 -2.457) 2.459 3.430 ( 0.000 1.641 -1.647) 2.325 3.440 ( 0.000 2.824 -1.850) 3.376 3.449 ( 0.000 -0.083 -1.242) 1.245 3.489 ( 0.000 -1.044 1.144) 1.549 3.520 ( 0.000 -1.022 1.160) 1.546 3.591 ( 0.000 5.585 1.488) 5.780 3.599 ( 0.000 6.562 0.419) 6.576 3.603 ( 0.000 5.098 1.572) 5.335 3.708 ( 0.000 3.651 -2.453) 4.398 3.762 ( 0.000 -1.496 0.646) 1.630 3.784 ( 0.000 2.492 0.705) 2.590 3.835 ( 0.000 1.195 1.736) 2.108 3.880 ( 0.000 -0.610 -0.156) 0.629 3.881 ( 0.000 0.465 1.745) 1.806 3.940 ( 0.000 2.765 -1.659) 3.225 3.964 ( 0.000 -6.838 -0.193) 6.840 4.041 ( 0.000 2.815 -1.719) 3.298 4.231 ( 0.000 0.930 0.938) 1.321 4.271 ( 0.000 0.926 -0.613) 1.111 4.296 ( 0.000 -0.060 4.039) 4.039 4.556 ( 0.000 -2.283 -8.383) 8.689 4.638 ( 0.000 -1.410 0.077) 1.412 4.641 ( 0.000 -0.261 -0.067) 0.269 4.795 ( 0.000 -1.346 1.077) 1.724 4.803 ( 0.000 -3.271 2.542) 4.142 4.902 ( 0.000 -1.401 0.469) 1.478 4.935 ( 0.000 -2.337 -0.567) 2.404 5.030 ( 0.000 -3.471 0.046) 3.472 5.033 ( 0.000 -2.992 -0.109) 2.994 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 5.356 10.254 1.489) 11.664 0.972 ( 5.611 13.176 0.936) 14.352 1.038 ( 3.974 7.399 -3.931) 9.274 1.095 ( 0.030 7.284 -2.948) 7.858 1.193 ( -2.186 4.748 1.284) 5.382 1.295 ( -4.877 6.690 0.830) 8.320 1.298 ( -4.611 7.117 -0.947) 8.532 1.357 ( -2.954 5.357 -0.722) 6.160 1.422 ( 1.638 1.994 2.137) 3.351 1.491 ( 0.316 4.088 3.039) 5.104 1.543 ( 2.159 9.914 -0.180) 10.147 1.587 ( 0.612 5.988 -0.502) 6.040 1.637 ( 4.569 4.113 0.408) 6.161 1.664 ( -0.999 5.114 1.991) 5.578 1.696 ( 1.591 4.624 0.249) 4.896 1.762 ( -2.196 4.189 0.059) 4.730 1.784 ( 2.970 5.170 -0.982) 6.043 1.804 ( -4.634 -0.341 1.552) 4.899 1.831 ( -0.767 5.022 -3.098) 5.950 1.922 ( -3.063 3.085 -2.416) 4.974 1.965 ( 2.006 1.617 0.221) 2.586 2.042 ( -1.184 3.668 -0.091) 3.856 2.061 ( 0.583 1.771 -0.402) 1.908 2.066 ( 2.636 3.283 -0.408) 4.230 2.122 ( 1.805 1.923 0.388) 2.666 2.158 ( 3.561 5.182 -0.958) 6.360 2.251 ( -0.929 4.095 2.588) 4.932 2.331 ( 1.296 0.435 0.484) 1.451 2.340 ( 0.009 0.928 -1.592) 1.843 2.374 ( -2.578 6.605 -0.698) 7.125 2.496 ( -3.469 0.743 2.543) 4.365 2.601 ( -7.940 0.474 -1.031) 8.021 2.889 ( 2.088 -1.581 3.265) 4.186 2.895 ( 1.285 -0.134 2.267) 2.609 2.959 ( 0.930 1.055 -1.677) 2.189 3.020 ( 0.965 0.645 -0.317) 1.204 3.063 ( -0.095 -2.501 -2.045) 3.232 3.082 ( 2.929 3.625 -1.611) 4.931 3.157 ( -2.206 -3.102 2.087) 4.341 3.176 ( 2.675 -3.730 1.194) 4.742 3.250 ( -4.137 2.707 0.659) 4.987 3.300 ( -0.286 -2.300 -0.386) 2.350 3.324 ( 0.964 -0.686 -4.291) 4.451 3.393 ( -2.254 1.149 -1.922) 3.177 3.437 ( 0.707 2.361 -0.080) 2.466 3.464 ( -0.154 -2.001 0.358) 2.039 3.489 ( 0.397 3.950 0.590) 4.013 3.504 ( -0.948 0.190 0.904) 1.323 3.571 ( -0.608 3.871 1.013) 4.048 3.593 ( 0.044 3.894 1.416) 4.143 3.636 ( 0.125 4.460 0.575) 4.498 3.667 ( -2.628 5.481 -0.797) 6.131 3.801 ( 2.337 2.598 1.872) 3.964 3.826 ( 3.586 -1.149 1.201) 3.953 3.843 ( -1.030 2.742 1.606) 3.340 3.867 ( 2.060 -0.960 -0.051) 2.273 3.912 ( 1.403 -2.113 -0.599) 2.606 3.934 ( -0.465 2.088 -1.430) 2.573 3.969 ( 0.288 -4.514 -0.985) 4.629 4.024 ( -1.759 2.606 -1.720) 3.584 4.240 ( 0.899 0.840 1.409) 1.871 4.285 ( -0.459 0.020 2.796) 2.833 4.303 ( 2.405 0.641 -0.210) 2.498 4.488 ( -5.237 -1.006 -5.082) 7.367 4.655 ( 1.630 -1.471 0.181) 2.203 4.676 ( 2.037 -1.250 -1.299) 2.720 4.756 ( -2.225 -1.509 1.484) 3.071 4.782 ( -2.226 -2.112 0.513) 3.111 4.914 ( 1.262 -1.737 1.144) 2.434 4.965 ( 1.088 -3.031 -0.852) 3.332 5.027 ( 0.377 -3.518 0.276) 3.549 5.046 ( 0.829 -3.350 -0.512) 3.489 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -3.776 8.305 0.925) 9.170 1.009 ( 3.776 8.305 0.925) 9.170 1.120 ( -2.434 10.353 3.640) 11.241 1.120 ( 2.434 10.353 3.640) 11.241 1.169 ( -4.322 6.272 -5.166) 9.203 1.169 ( 4.322 6.272 -5.166) 9.203 1.282 ( -3.284 6.812 -2.955) 8.119 1.282 ( 3.284 6.812 -2.955) 8.119 1.462 ( -2.038 2.681 3.291) 4.708 1.462 ( 2.038 2.681 3.291) 4.708 1.604 ( -0.727 6.184 -0.352) 6.236 1.604 ( 0.727 6.184 -0.352) 6.236 1.671 ( -4.305 4.959 3.477) 7.431 1.671 ( 4.305 4.959 3.477) 7.431 1.729 ( -1.771 3.396 0.705) 3.894 1.729 ( 1.771 3.396 0.705) 3.894 1.766 ( -2.629 2.400 -0.201) 3.565 1.766 ( 2.629 2.400 -0.201) 3.565 1.871 ( -4.314 5.203 -2.847) 7.334 1.871 ( 4.314 5.203 -2.847) 7.334 1.988 ( -3.008 0.319 -3.431) 4.574 1.988 ( 3.008 0.319 -3.431) 4.574 2.089 ( -0.922 6.327 -0.825) 6.447 2.089 ( 0.922 6.327 -0.825) 6.447 2.166 ( -2.697 2.848 3.517) 5.269 2.166 ( 2.697 2.848 3.517) 5.269 2.281 ( -4.714 6.746 0.069) 8.231 2.281 ( 4.714 6.746 0.069) 8.231 2.362 ( -0.866 0.270 -2.293) 2.466 2.362 ( 0.866 0.270 -2.293) 2.466 2.481 ( -2.501 -1.116 2.958) 4.031 2.481 ( 2.501 -1.116 2.958) 4.031 2.913 ( -0.544 -1.052 2.190) 2.489 2.913 ( 0.544 -1.052 2.190) 2.489 2.989 ( -2.187 -0.260 -1.189) 2.503 2.989 ( 2.187 -0.260 -1.189) 2.503 3.093 ( -1.831 -0.373 0.486) 1.931 3.093 ( 1.831 -0.373 0.486) 1.931 3.164 ( -3.783 1.999 -0.038) 4.279 3.164 ( 3.783 1.999 -0.038) 4.279 3.251 ( -3.617 -1.231 -1.828) 4.236 3.251 ( 3.617 -1.231 -1.828) 4.236 3.358 ( -1.563 -1.231 -2.839) 3.467 3.358 ( 1.563 -1.231 -2.839) 3.467 3.457 ( -0.873 -0.209 0.177) 0.915 3.457 ( 0.873 -0.209 0.177) 0.915 3.492 ( -0.397 2.861 1.397) 3.209 3.492 ( 0.397 2.861 1.397) 3.209 3.577 ( -1.327 3.433 0.184) 3.685 3.577 ( 1.327 3.433 0.184) 3.685 3.637 ( -0.869 4.574 1.781) 4.985 3.637 ( 0.869 4.574 1.781) 4.985 3.822 ( -0.763 3.992 2.514) 4.779 3.822 ( 0.763 3.992 2.514) 4.779 3.893 ( -0.733 -2.641 -0.280) 2.755 3.893 ( 0.733 -2.641 -0.280) 2.755 3.930 ( -0.100 -0.898 -1.163) 1.473 3.930 ( 0.100 -0.898 -1.163) 1.473 3.980 ( -1.701 0.817 -1.805) 2.612 3.980 ( 1.701 0.817 -1.805) 2.612 4.264 ( -1.324 0.395 2.464) 2.825 4.264 ( 1.324 0.395 2.464) 2.825 4.381 ( -5.032 0.004 -2.320) 5.541 4.381 ( 5.032 0.004 -2.320) 5.541 4.690 ( -1.235 -1.577 -0.066) 2.004 4.690 ( 1.235 -1.577 -0.066) 2.004 4.740 ( -1.271 -1.553 0.200) 2.017 4.740 ( 1.271 -1.553 0.200) 2.017 4.948 ( -1.883 -2.456 0.400) 3.121 4.948 ( 1.883 -2.456 0.400) 3.121 5.048 ( -0.822 -3.801 -0.547) 3.927 5.048 ( 0.822 -3.801 -0.547) 3.927 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 9.584 -0.115) 9.585 1.156 ( 0.000 9.401 -4.500) 10.423 1.159 ( 0.000 10.108 2.375) 10.384 1.267 ( 0.000 11.005 -1.816) 11.153 1.299 ( 0.000 2.821 6.360) 6.957 1.405 ( 0.000 2.856 3.922) 4.852 1.454 ( 0.000 4.875 2.815) 5.629 1.480 ( 0.000 5.106 0.605) 5.142 1.527 ( 0.000 3.937 -2.361) 4.591 1.572 ( 0.000 2.078 -6.593) 6.913 1.601 ( 0.000 4.463 -0.271) 4.471 1.645 ( 0.000 0.312 -0.531) 0.616 1.682 ( 0.000 3.821 -4.120) 5.619 1.733 ( 0.000 0.214 -0.238) 0.320 1.782 ( 0.000 0.485 4.144) 4.172 1.842 ( 0.000 6.025 0.771) 6.074 1.859 ( 0.000 -0.698 0.793) 1.057 1.907 ( 0.000 2.869 -1.680) 3.325 1.937 ( 0.000 -4.100 -2.797) 4.963 1.943 ( 0.000 7.094 -0.774) 7.137 1.999 ( 0.000 3.794 1.462) 4.066 2.051 ( 0.000 -0.454 0.503) 0.678 2.056 ( 0.000 4.294 -0.458) 4.319 2.062 ( 0.000 1.378 -3.316) 3.591 2.107 ( 0.000 1.438 1.768) 2.279 2.158 ( 0.000 1.080 -0.411) 1.155 2.328 ( 0.000 5.090 4.943) 7.095 2.392 ( 0.000 3.314 3.413) 4.757 2.449 ( 0.000 0.477 1.410) 1.489 2.505 ( 0.000 7.365 -1.821) 7.587 2.597 ( 0.000 1.035 -1.115) 1.521 2.665 ( 0.000 -4.762 -2.753) 5.500 2.842 ( 0.000 1.165 1.591) 1.972 2.882 ( 0.000 1.112 2.837) 3.047 2.951 ( 0.000 -2.090 -2.136) 2.988 2.987 ( 0.000 -2.970 -2.740) 4.041 3.011 ( 0.000 -2.789 3.004) 4.099 3.097 ( 0.000 -5.193 1.522) 5.412 3.117 ( 0.000 2.942 -1.383) 3.251 3.124 ( 0.000 2.908 1.777) 3.408 3.178 ( 0.000 -5.593 -1.937) 5.919 3.250 ( 0.000 -6.694 -2.876) 7.286 3.356 ( 0.000 -3.770 0.755) 3.844 3.397 ( 0.000 -3.712 -1.051) 3.858 3.429 ( 0.000 7.567 1.713) 7.759 3.515 ( 0.000 5.481 -2.353) 5.965 3.555 ( 0.000 3.804 0.889) 3.907 3.573 ( 0.000 4.705 -0.280) 4.713 3.660 ( 0.000 -2.639 0.672) 2.723 3.687 ( 0.000 1.242 0.147) 1.251 3.725 ( 0.000 6.779 1.332) 6.908 3.728 ( 0.000 4.191 -0.517) 4.223 3.791 ( 0.000 0.252 -1.370) 1.393 3.822 ( 0.000 3.995 -0.698) 4.055 3.848 ( 0.000 0.094 0.688) 0.695 3.887 ( 0.000 1.848 -0.923) 2.066 3.900 ( 0.000 4.049 1.727) 4.402 3.988 ( 0.000 5.857 4.303) 7.268 4.009 ( 0.000 2.970 -2.297) 3.754 4.078 ( 0.000 1.016 -0.431) 1.103 4.232 ( 0.000 -0.696 0.938) 1.168 4.276 ( 0.000 -0.157 -0.835) 0.850 4.288 ( 0.000 -0.709 2.912) 2.997 4.503 ( 0.000 -3.215 -6.877) 7.591 4.615 ( 0.000 -0.920 0.418) 1.011 4.635 ( 0.000 -0.504 -0.387) 0.635 4.735 ( 0.000 -3.552 2.336) 4.251 4.756 ( 0.000 -2.682 0.357) 2.706 4.886 ( 0.000 -0.272 0.246) 0.367 4.898 ( 0.000 -1.452 -0.160) 1.461 4.967 ( 0.000 -2.869 0.238) 2.879 4.981 ( 0.000 -2.367 -0.318) 2.388 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 3.564 8.648 -0.169) 9.355 1.176 ( 1.730 7.825 0.258) 8.018 1.209 ( 3.975 9.270 -2.350) 10.357 1.253 ( -1.005 7.820 0.434) 7.896 1.301 ( 0.902 6.711 3.579) 7.659 1.410 ( -3.514 4.529 -1.434) 5.909 1.430 ( -2.785 5.272 0.559) 5.988 1.455 ( 0.540 4.013 2.080) 4.552 1.470 ( -1.627 4.348 -1.814) 4.984 1.563 ( -0.903 2.844 1.627) 3.399 1.652 ( 0.176 0.350 1.385) 1.439 1.673 ( 2.568 3.328 -2.713) 5.003 1.703 ( 3.655 2.581 -1.259) 4.648 1.731 ( 0.801 2.460 2.427) 3.547 1.765 ( -0.996 0.852 -1.969) 2.366 1.811 ( -2.055 3.901 1.211) 4.573 1.845 ( -2.587 2.974 -0.338) 3.956 1.865 ( -0.135 2.711 -0.174) 2.720 1.912 ( -1.972 -1.424 -2.404) 3.420 1.957 ( 0.942 6.506 -3.510) 7.452 2.050 ( -0.303 6.066 0.333) 6.083 2.068 ( -2.783 0.984 -0.822) 3.064 2.099 ( 3.788 1.124 0.133) 3.954 2.106 ( 7.107 -2.175 0.180) 7.435 2.134 ( 2.758 3.612 0.933) 4.639 2.187 ( 3.398 -0.994 -1.311) 3.775 2.336 ( 0.759 3.879 4.011) 5.632 2.361 ( -2.508 3.641 3.687) 5.757 2.427 ( -1.749 -0.375 2.126) 2.778 2.458 ( -4.076 3.341 -1.307) 5.430 2.509 ( -5.425 2.512 -0.546) 6.003 2.596 ( -6.253 -1.032 -2.086) 6.672 2.881 ( 1.923 0.819 2.029) 2.913 2.897 ( 0.936 0.048 1.090) 1.437 2.962 ( 0.803 -1.032 -1.650) 2.105 2.989 ( -1.069 -4.151 0.931) 4.387 3.012 ( 2.216 -2.507 -0.300) 3.360 3.088 ( -1.306 -4.313 2.243) 5.033 3.145 ( 1.768 -0.686 -2.425) 3.078 3.147 ( 2.830 2.884 0.992) 4.160 3.216 ( 2.994 -2.680 -0.465) 4.045 3.232 ( -1.375 -5.827 -3.871) 7.129 3.307 ( -3.544 -0.810 0.196) 3.640 3.357 ( -3.268 -3.204 -1.738) 4.895 3.464 ( 2.289 4.913 1.406) 5.599 3.526 ( 0.386 5.258 -1.151) 5.396 3.545 ( -0.481 3.987 0.455) 4.041 3.573 ( -0.191 4.289 -0.087) 4.294 3.655 ( 0.412 2.368 0.779) 2.526 3.676 ( -1.115 1.188 -0.409) 1.680 3.716 ( -1.230 3.727 1.586) 4.233 3.756 ( 0.483 3.125 -1.054) 3.333 3.790 ( 1.293 3.170 0.931) 3.548 3.846 ( 2.712 -1.153 -1.336) 3.236 3.859 ( 0.313 0.041 0.703) 0.771 3.894 ( 0.818 1.983 -0.636) 2.238 3.908 ( 0.587 4.646 1.510) 4.921 3.974 ( -1.390 5.512 3.697) 6.781 4.016 ( 0.703 3.030 -2.153) 3.783 4.065 ( -1.217 1.489 -0.703) 2.047 4.239 ( 0.685 -0.779 1.192) 1.581 4.276 ( -0.667 -0.759 2.027) 2.265 4.302 ( 2.203 -0.478 -0.691) 2.357 4.456 ( -4.070 -2.323 -5.002) 6.854 4.629 ( 1.368 -1.175 0.487) 1.868 4.654 ( 1.363 -1.123 -0.750) 1.919 4.714 ( -1.556 -2.666 1.703) 3.525 4.740 ( -1.565 -2.432 0.099) 2.893 4.891 ( 0.597 -0.633 0.551) 1.030 4.917 ( 0.905 -1.868 -0.473) 2.130 4.965 ( 0.236 -2.771 0.416) 2.812 4.988 ( 0.366 -2.647 -0.515) 2.721 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -2.727 7.726 -0.095) 8.194 1.169 ( 2.727 7.726 -0.095) 8.194 1.263 ( -3.112 5.414 -0.152) 6.247 1.263 ( 3.112 5.414 -0.152) 6.247 1.327 ( -5.024 7.865 -0.276) 9.337 1.327 ( 5.024 7.865 -0.276) 9.337 1.417 ( -2.942 6.782 -1.474) 7.538 1.417 ( 2.942 6.782 -1.474) 7.538 1.508 ( -3.225 1.894 3.841) 5.361 1.508 ( 3.225 1.894 3.841) 5.361 1.692 ( -2.604 2.428 0.381) 3.581 1.692 ( 2.604 2.428 0.381) 3.581 1.733 ( -1.341 1.953 -2.971) 3.800 1.733 ( 1.341 1.953 -2.971) 3.800 1.793 ( -1.351 3.199 1.284) 3.702 1.793 ( 1.351 3.199 1.284) 3.702 1.822 ( -4.161 3.040 0.501) 5.178 1.822 ( 4.161 3.040 0.501) 5.178 1.942 ( -5.538 0.337 -1.485) 5.743 1.942 ( 5.538 0.337 -1.485) 5.743 2.027 ( -2.874 5.610 -1.336) 6.443 2.027 ( 2.874 5.610 -1.336) 6.443 2.152 ( -1.475 3.461 -0.201) 3.768 2.152 ( 1.475 3.461 -0.201) 3.768 2.223 ( -2.479 -1.083 -1.814) 3.257 2.223 ( 2.479 -1.083 -1.814) 3.257 2.337 ( -0.794 1.624 2.604) 3.170 2.337 ( 0.794 1.624 2.604) 3.170 2.411 ( -0.569 -0.851 2.277) 2.496 2.411 ( 0.569 -0.851 2.277) 2.496 2.470 ( -4.202 2.848 -0.001) 5.076 2.470 ( 4.202 2.848 -0.001) 5.076 2.904 ( -0.359 0.072 1.353) 1.402 2.904 ( 0.359 0.072 1.353) 1.402 2.975 ( -0.480 -1.615 -1.562) 2.298 2.975 ( 0.480 -1.615 -1.562) 2.298 3.054 ( -1.883 -2.892 2.276) 4.133 3.054 ( 1.883 -2.892 2.276) 4.133 3.184 ( -2.082 -2.960 -2.689) 4.508 3.184 ( 2.082 -2.960 -2.689) 4.508 3.228 ( -3.937 0.807 0.188) 4.023 3.228 ( 3.937 0.807 0.188) 4.023 3.289 ( -3.347 -3.160 -2.192) 5.098 3.289 ( 3.347 -3.160 -2.192) 5.098 3.505 ( -1.778 4.561 0.819) 4.963 3.505 ( 1.778 4.561 0.819) 4.963 3.559 ( -1.124 4.201 -0.541) 4.382 3.559 ( 1.124 4.201 -0.541) 4.382 3.667 ( -0.567 4.297 0.875) 4.422 3.667 ( 0.567 4.297 0.875) 4.422 3.715 ( -2.027 2.518 0.096) 3.234 3.715 ( 2.027 2.518 0.096) 3.234 3.845 ( -1.756 -0.152 0.794) 1.933 3.845 ( 1.756 -0.152 0.794) 1.933 3.892 ( -1.255 -0.132 -0.904) 1.552 3.892 ( 1.255 -0.132 -0.904) 1.552 3.936 ( -2.144 5.361 2.460) 6.276 3.936 ( 2.144 5.361 2.460) 6.276 4.037 ( -1.348 2.683 -1.517) 3.364 4.037 ( 1.348 2.683 -1.517) 3.364 4.258 ( -1.054 -0.881 1.775) 2.245 4.258 ( 1.054 -0.881 1.775) 2.245 4.368 ( -4.201 -1.211 -2.553) 5.063 4.368 ( 4.201 -1.211 -2.553) 5.063 4.660 ( -1.271 -1.561 0.343) 2.042 4.660 ( 1.271 -1.561 0.343) 2.042 4.706 ( -1.325 -2.004 0.105) 2.404 4.706 ( 1.325 -2.004 0.105) 2.404 4.910 ( -1.100 -1.412 0.290) 1.813 4.910 ( 1.100 -1.412 0.290) 1.813 4.983 ( -0.913 -2.890 -0.356) 3.051 4.983 ( 0.913 -2.890 -0.356) 3.051 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 8.517 -0.158) 8.519 1.292 ( 0.000 4.628 -3.536) 5.824 1.324 ( 0.000 2.948 4.422) 5.315 1.385 ( 0.000 8.180 3.627) 8.948 1.446 ( 0.000 2.060 3.514) 4.073 1.456 ( 0.000 5.458 -0.530) 5.484 1.533 ( 0.000 2.952 1.497) 3.310 1.535 ( 0.000 0.973 -2.354) 2.547 1.579 ( 0.000 0.775 -2.084) 2.223 1.584 ( 0.000 -0.489 -2.099) 2.155 1.656 ( 0.000 1.674 -0.888) 1.895 1.675 ( 0.000 2.681 -0.599) 2.747 1.708 ( 0.000 -0.989 -0.512) 1.114 1.729 ( 0.000 0.746 -2.090) 2.219 1.768 ( 0.000 -0.001 2.441) 2.441 1.848 ( 0.000 -4.534 -1.962) 4.941 1.857 ( 0.000 -0.827 1.242) 1.492 1.903 ( 0.000 -1.995 -1.509) 2.502 1.967 ( 0.000 -1.796 0.695) 1.926 1.976 ( 0.000 6.303 0.135) 6.304 2.003 ( 0.000 -1.355 1.131) 1.765 2.091 ( 0.000 2.996 -4.680) 5.556 2.140 ( 0.000 3.933 1.660) 4.269 2.154 ( 0.000 2.974 0.925) 3.115 2.195 ( 0.000 7.148 -0.143) 7.149 2.231 ( 0.000 6.725 -0.171) 6.727 2.402 ( 0.000 -4.163 1.702) 4.498 2.403 ( 0.000 1.408 0.304) 1.441 2.464 ( 0.000 4.820 2.966) 5.659 2.556 ( 0.000 -1.333 -1.826) 2.260 2.566 ( 0.000 -3.839 0.325) 3.853 2.631 ( 0.000 0.894 -2.209) 2.383 2.861 ( 0.000 0.169 0.365) 0.402 2.888 ( 0.000 -3.108 -0.910) 3.238 2.922 ( 0.000 1.874 2.028) 2.761 2.930 ( 0.000 -3.274 0.177) 3.278 2.931 ( 0.000 -4.397 2.108) 4.877 3.007 ( 0.000 -2.095 1.531) 2.595 3.061 ( 0.000 -4.797 -1.244) 4.956 3.083 ( 0.000 -6.364 -2.309) 6.770 3.195 ( 0.000 2.859 -0.030) 2.859 3.204 ( 0.000 1.849 -0.164) 1.856 3.311 ( 0.000 -0.971 0.379) 1.042 3.336 ( 0.000 -2.255 -0.566) 2.325 3.573 ( 0.000 6.341 0.960) 6.413 3.611 ( 0.000 0.100 0.916) 0.921 3.614 ( 0.000 3.944 -1.409) 4.188 3.651 ( 0.000 -0.242 -0.444) 0.506 3.651 ( 0.000 3.343 0.083) 3.344 3.665 ( 0.000 1.655 -0.079) 1.657 3.801 ( 0.000 2.678 -0.396) 2.708 3.802 ( 0.000 2.278 -0.633) 2.364 3.854 ( 0.000 1.303 1.790) 2.214 3.859 ( 0.000 0.754 0.286) 0.806 3.882 ( 0.000 4.564 0.545) 4.597 3.946 ( 0.000 2.516 -1.478) 2.918 3.990 ( 0.000 4.155 -0.568) 4.194 4.033 ( 0.000 -0.116 -1.581) 1.585 4.100 ( 0.000 1.526 1.051) 1.853 4.104 ( 0.000 5.310 1.146) 5.432 4.206 ( 0.000 -1.742 1.286) 2.165 4.269 ( 0.000 -0.893 -1.240) 1.528 4.284 ( 0.000 0.992 2.335) 2.537 4.427 ( 0.000 -4.481 -3.857) 5.913 4.604 ( 0.000 -0.071 0.140) 0.157 4.622 ( 0.000 -0.727 -0.409) 0.834 4.670 ( 0.000 -2.782 1.507) 3.164 4.695 ( 0.000 -3.277 -0.004) 3.277 4.880 ( 0.000 -0.329 0.108) 0.346 4.888 ( 0.000 0.343 -0.290) 0.449 4.920 ( 0.000 -1.766 0.520) 1.841 4.940 ( 0.000 -1.737 -0.360) 1.774 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 1.970 6.995 0.520) 7.286 1.318 ( 1.602 6.133 0.142) 6.341 1.345 ( 0.177 4.315 0.443) 4.342 1.366 ( 0.833 4.158 1.225) 4.414 1.442 ( -2.069 6.318 2.175) 6.995 1.457 ( -1.488 1.136 0.323) 1.900 1.482 ( 0.638 0.247 1.570) 1.712 1.546 ( -1.358 2.967 -0.618) 3.321 1.557 ( -1.051 3.394 -1.966) 4.061 1.586 ( -2.479 0.831 1.097) 2.836 1.654 ( 1.519 1.005 0.050) 1.822 1.681 ( 2.941 -2.084 -3.219) 4.833 1.741 ( 2.185 1.992 -1.204) 3.193 1.755 ( 1.309 -0.416 -2.288) 2.668 1.794 ( 2.698 2.940 0.581) 4.033 1.825 ( 0.159 -3.592 -2.085) 4.157 1.876 ( -1.741 2.008 2.398) 3.580 1.917 ( -1.220 2.513 -0.607) 2.859 1.947 ( 0.217 3.826 1.624) 4.162 2.020 ( 5.043 -2.849 -0.908) 5.863 2.042 ( 3.079 -3.513 0.201) 4.675 2.052 ( -2.413 0.111 -1.183) 2.690 2.148 ( 1.438 4.888 -0.242) 5.101 2.158 ( -0.009 4.477 1.448) 4.706 2.235 ( 2.377 4.835 -1.209) 5.522 2.256 ( 2.539 6.999 -0.029) 7.446 2.365 ( -3.908 -3.009 1.785) 5.245 2.399 ( -0.270 1.400 1.210) 1.870 2.432 ( -8.034 -2.039 -0.541) 8.306 2.447 ( -1.556 4.400 2.867) 5.477 2.544 ( -4.411 -3.705 -2.373) 6.230 2.577 ( -4.376 0.398 -1.710) 4.715 2.873 ( -0.152 -2.424 1.094) 2.663 2.891 ( 1.816 -2.237 -0.094) 2.883 2.918 ( -0.030 -1.471 0.870) 1.709 2.929 ( 1.104 -2.209 0.304) 2.489 2.974 ( 2.123 -0.744 1.234) 2.566 3.017 ( 0.673 -2.088 0.897) 2.370 3.053 ( -0.178 -4.781 -0.884) 4.865 3.098 ( 0.146 -6.351 -1.903) 6.631 3.214 ( 1.663 2.944 0.253) 3.390 3.236 ( 2.297 1.688 -0.565) 2.906 3.292 ( -1.724 -0.435 0.023) 1.778 3.310 ( -1.995 -1.428 -0.482) 2.500 3.586 ( 1.097 5.970 0.884) 6.134 3.624 ( 0.103 3.150 0.991) 3.304 3.627 ( 0.937 4.030 -1.021) 4.261 3.652 ( 1.823 0.046 0.243) 1.840 3.657 ( -0.141 3.203 0.247) 3.215 3.675 ( 1.542 0.269 -0.631) 1.687 3.780 ( -2.870 2.100 0.524) 3.595 3.810 ( -1.221 1.420 -1.016) 2.131 3.841 ( 0.161 1.442 0.492) 1.532 3.851 ( 1.421 0.906 0.135) 1.690 3.894 ( 0.086 3.117 0.406) 3.145 3.935 ( -1.202 1.510 -1.249) 2.298 4.007 ( 1.716 4.582 0.151) 4.895 4.050 ( 1.367 0.836 -1.125) 1.958 4.087 ( -1.251 4.377 1.120) 4.688 4.097 ( -0.687 2.690 0.664) 2.854 4.214 ( 0.800 -1.475 1.317) 2.133 4.267 ( -1.128 0.296 1.412) 1.832 4.286 ( 1.341 -1.295 -0.856) 2.052 4.395 ( -2.864 -3.846 -3.241) 5.788 4.613 ( 0.821 -0.381 0.333) 0.964 4.631 ( 0.773 -1.034 -0.434) 1.362 4.661 ( -0.693 -2.320 1.206) 2.706 4.685 ( -0.924 -2.910 -0.080) 3.054 4.889 ( 0.157 0.361 -0.031) 0.395 4.893 ( 0.769 -0.595 -0.128) 0.981 4.921 ( 0.246 -1.696 0.501) 1.786 4.942 ( 0.023 -1.966 -0.432) 2.013 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -2.154 5.301 1.147) 5.836 1.298 ( 2.154 5.301 1.147) 5.836 1.370 ( -1.770 5.272 0.105) 5.562 1.370 ( 1.770 5.272 0.105) 5.562 1.434 ( -2.253 2.359 0.404) 3.287 1.434 ( 2.253 2.359 0.404) 3.287 1.491 ( -1.472 0.926 1.890) 2.568 1.491 ( 1.472 0.926 1.890) 2.568 1.563 ( -0.711 3.636 -1.591) 4.032 1.563 ( 0.711 3.636 -1.591) 4.032 1.709 ( -1.363 -1.057 -1.619) 2.365 1.709 ( 1.363 -1.057 -1.619) 2.365 1.756 ( -0.803 1.221 -1.168) 1.870 1.756 ( 0.803 1.221 -1.168) 1.870 1.835 ( -2.100 -0.649 -0.779) 2.331 1.835 ( 2.100 -0.649 -0.779) 2.331 1.874 ( -2.440 4.247 0.037) 4.899 1.874 ( 2.440 4.247 0.037) 4.899 1.976 ( -3.825 3.406 2.128) 5.546 1.976 ( 3.825 3.406 2.128) 5.546 2.106 ( -2.775 -1.336 0.373) 3.103 2.106 ( 2.775 -1.336 0.373) 3.103 2.176 ( -2.147 1.954 -1.609) 3.319 2.176 ( 2.147 1.954 -1.609) 3.319 2.267 ( -1.271 4.552 -0.995) 4.830 2.267 ( 1.271 4.552 -0.995) 4.830 2.304 ( -1.584 -2.552 1.534) 3.373 2.304 ( 1.584 -2.552 1.534) 3.373 2.418 ( -1.204 2.151 1.763) 3.031 2.418 ( 1.204 2.151 1.763) 3.031 2.494 ( -2.054 -1.521 -1.338) 2.885 2.494 ( 2.054 -1.521 -1.338) 2.885 2.900 ( -1.920 -1.262 0.310) 2.319 2.900 ( 1.920 -1.262 0.310) 2.319 2.928 ( -1.337 -2.493 -0.515) 2.875 2.928 ( 1.337 -2.493 -0.515) 2.875 3.006 ( -1.233 -1.360 1.780) 2.557 3.006 ( 1.233 -1.360 1.780) 2.557 3.079 ( -1.777 -5.560 -1.324) 5.986 3.079 ( 1.777 -5.560 -1.324) 5.986 3.251 ( -2.017 1.284 0.028) 2.391 3.251 ( 2.017 1.284 0.028) 2.391 3.275 ( -1.703 0.387 -0.611) 1.850 3.275 ( 1.703 0.387 -0.611) 1.850 3.609 ( -1.093 5.282 0.846) 5.460 3.609 ( 1.093 5.282 0.846) 5.460 3.645 ( -0.813 3.926 -0.270) 4.018 3.645 ( 0.813 3.926 -0.270) 4.018 3.715 ( -3.265 0.814 0.476) 3.398 3.715 ( 3.265 0.814 0.476) 3.398 3.735 ( -4.454 0.133 -0.316) 4.468 3.735 ( 4.454 0.133 -0.316) 4.468 3.874 ( -1.569 2.027 -0.102) 2.565 3.874 ( 1.569 2.027 -0.102) 2.565 3.899 ( -2.159 0.608 -0.602) 2.322 3.899 ( 2.159 0.608 -0.602) 2.322 4.050 ( -2.231 5.124 0.864) 5.655 4.050 ( 2.231 5.124 0.864) 5.655 4.078 ( -1.168 1.824 -0.181) 2.174 4.078 ( 1.168 1.824 -0.181) 2.174 4.238 ( -1.523 -0.662 1.475) 2.221 4.238 ( 1.523 -0.662 1.475) 2.221 4.332 ( -3.022 -2.632 -2.152) 4.549 4.332 ( 3.022 -2.632 -2.152) 4.549 4.632 ( -0.922 -1.013 0.426) 1.435 4.632 ( 0.922 -1.013 0.426) 1.435 4.663 ( -1.061 -2.203 -0.007) 2.446 4.663 ( 1.061 -2.203 -0.007) 2.446 4.895 ( -0.329 -0.109 0.144) 0.375 4.895 ( 0.329 -0.109 0.144) 0.375 4.935 ( -0.804 -2.014 -0.212) 2.179 4.935 ( 0.804 -2.014 -0.212) 2.179 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 -0.105 0.115) 0.156 1.337 ( 0.000 0.105 0.115) 0.156 1.397 ( 0.000 -6.861 0.535) 6.882 1.397 ( 0.000 6.861 0.535) 6.882 1.479 ( 0.000 -0.676 -0.548) 0.870 1.479 ( 0.000 0.676 -0.548) 0.870 1.565 ( 0.000 -1.762 -1.648) 2.412 1.565 ( 0.000 1.762 -1.648) 2.412 1.604 ( 0.000 -2.264 3.433) 4.112 1.604 ( 0.000 2.264 3.433) 4.112 1.660 ( 0.000 -0.192 1.491) 1.503 1.660 ( 0.000 0.192 1.491) 1.503 1.722 ( 0.000 -2.841 -2.506) 3.788 1.722 ( 0.000 2.841 -2.506) 3.788 1.815 ( 0.000 -1.358 -0.157) 1.367 1.815 ( 0.000 1.358 -0.157) 1.367 1.831 ( 0.000 -4.027 -0.718) 4.090 1.831 ( 0.000 4.027 -0.718) 4.090 1.969 ( 0.000 -1.422 2.122) 2.554 1.969 ( 0.000 1.422 2.122) 2.554 2.083 ( 0.000 -3.337 -1.474) 3.648 2.083 ( 0.000 3.337 -1.474) 3.648 2.192 ( 0.000 -0.075 -1.867) 1.869 2.192 ( 0.000 0.075 -1.867) 1.869 2.306 ( 0.000 -4.477 1.546) 4.737 2.306 ( 0.000 4.477 1.546) 4.737 2.359 ( 0.000 -4.682 -1.434) 4.896 2.359 ( 0.000 4.682 -1.434) 4.896 2.536 ( 0.000 -0.627 0.348) 0.717 2.536 ( 0.000 0.627 0.348) 0.717 2.581 ( 0.000 -5.016 -0.439) 5.035 2.581 ( 0.000 5.016 -0.439) 5.035 2.861 ( 0.000 -0.922 1.332) 1.620 2.861 ( 0.000 0.922 1.332) 1.620 2.869 ( 0.000 -1.687 1.183) 2.061 2.869 ( 0.000 1.687 1.183) 2.061 2.974 ( 0.000 -3.630 -0.916) 3.744 2.974 ( 0.000 3.630 -0.916) 3.744 3.014 ( 0.000 -1.489 0.483) 1.565 3.014 ( 0.000 1.489 0.483) 1.565 3.224 ( 0.000 -0.136 -0.331) 0.358 3.224 ( 0.000 0.136 -0.331) 0.358 3.309 ( 0.000 -0.607 -0.080) 0.613 3.309 ( 0.000 0.607 -0.080) 0.613 3.622 ( 0.000 -1.152 -0.086) 1.155 3.622 ( 0.000 1.152 -0.086) 1.155 3.648 ( 0.000 -0.927 -0.497) 1.052 3.648 ( 0.000 0.927 -0.497) 1.052 3.697 ( 0.000 -0.354 0.889) 0.956 3.697 ( 0.000 0.354 0.889) 0.956 3.826 ( 0.000 -0.097 -0.487) 0.496 3.826 ( 0.000 0.097 -0.487) 0.496 3.866 ( 0.000 -0.080 0.710) 0.714 3.866 ( 0.000 0.080 0.710) 0.714 3.949 ( 0.000 -1.961 -0.227) 1.974 3.949 ( 0.000 1.961 -0.227) 1.974 4.034 ( 0.000 -0.265 -0.906) 0.943 4.034 ( 0.000 0.265 -0.906) 0.943 4.136 ( 0.000 -1.880 0.751) 2.024 4.136 ( 0.000 1.880 0.751) 2.024 4.224 ( 0.000 -3.510 -0.768) 3.593 4.224 ( 0.000 3.510 -0.768) 3.593 4.339 ( 0.000 -4.151 0.195) 4.156 4.339 ( 0.000 4.151 0.195) 4.156 4.610 ( 0.000 -0.475 -0.089) 0.483 4.610 ( 0.000 0.475 -0.089) 0.483 4.647 ( 0.000 -0.901 0.257) 0.937 4.647 ( 0.000 0.901 0.257) 0.937 4.884 ( 0.000 -0.658 -0.006) 0.658 4.884 ( 0.000 0.658 -0.006) 0.658 4.913 ( 0.000 -0.953 -0.015) 0.953 4.913 ( 0.000 0.953 -0.015) 0.953 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 1.079 -2.524 0.657) 2.823 1.354 ( 1.079 2.524 0.657) 2.823 1.419 ( 2.238 -4.117 -0.540) 4.717 1.419 ( 2.238 4.117 -0.540) 4.717 1.452 ( -2.787 -2.050 2.952) 4.547 1.452 ( -2.787 2.050 2.952) 4.547 1.529 ( -2.977 -2.574 2.390) 4.605 1.529 ( -2.977 2.574 2.390) 4.605 1.605 ( 2.046 -3.012 -3.315) 4.924 1.605 ( 2.046 3.012 -3.315) 4.924 1.678 ( -0.882 -4.042 -2.274) 4.721 1.678 ( -0.882 4.042 -2.274) 4.721 1.729 ( 2.091 -1.466 -1.685) 3.059 1.729 ( 2.091 1.466 -1.685) 3.059 1.825 ( 0.824 -1.581 0.431) 1.834 1.825 ( 0.824 1.581 0.431) 1.834 1.910 ( 6.372 -2.260 0.911) 6.822 1.910 ( 6.372 2.260 0.911) 6.822 1.978 ( 0.262 -1.779 0.900) 2.011 1.978 ( 0.262 1.779 0.900) 2.011 2.038 ( -2.287 -2.756 1.424) 3.854 2.038 ( -2.287 2.756 1.424) 3.854 2.210 ( 0.608 -1.106 -1.554) 2.002 2.210 ( 0.608 1.106 -1.554) 2.002 2.302 ( -0.370 -2.536 0.762) 2.674 2.302 ( -0.370 2.536 0.762) 2.674 2.370 ( 0.473 -3.556 -2.104) 4.159 2.370 ( 0.473 3.556 -2.104) 4.159 2.464 ( -6.035 -3.330 0.333) 6.901 2.464 ( -6.035 3.330 0.333) 6.901 2.536 ( -3.949 -3.849 0.051) 5.515 2.536 ( -3.949 3.849 0.051) 5.515 2.849 ( 0.684 -0.850 0.948) 1.445 2.849 ( 0.684 0.850 0.948) 1.445 2.889 ( 1.334 -0.628 -0.012) 1.474 2.889 ( 1.334 0.628 -0.012) 1.474 2.994 ( 0.742 -1.794 -0.218) 1.953 2.994 ( 0.742 1.794 -0.218) 1.953 3.017 ( 0.214 -0.893 0.705) 1.158 3.017 ( 0.214 0.893 0.705) 1.158 3.250 ( 1.740 -0.510 -0.157) 1.820 3.250 ( 1.740 0.510 -0.157) 1.820 3.293 ( -1.219 -0.482 -0.144) 1.319 3.293 ( -1.219 0.482 -0.144) 1.319 3.642 ( 2.116 -0.299 0.143) 2.141 3.642 ( 2.116 0.299 0.143) 2.141 3.665 ( 1.561 -0.439 -0.263) 1.643 3.665 ( 1.561 0.439 -0.263) 1.643 3.695 ( -0.265 -0.397 0.595) 0.763 3.695 ( -0.265 0.397 0.595) 0.763 3.810 ( -3.248 -1.002 -0.253) 3.409 3.810 ( -3.248 1.002 -0.253) 3.409 3.860 ( 1.320 -0.245 0.300) 1.375 3.860 ( 1.320 0.245 0.300) 1.375 3.938 ( -1.278 -1.102 -0.465) 1.750 3.938 ( -1.278 1.102 -0.465) 1.750 4.058 ( 2.102 -0.636 -0.357) 2.225 4.058 ( 2.102 0.636 -0.357) 2.225 4.129 ( -0.825 -1.462 0.577) 1.775 4.129 ( -0.825 1.462 0.577) 1.775 4.232 ( 0.984 -3.436 -0.617) 3.627 4.232 ( 0.984 3.436 -0.617) 3.627 4.315 ( -2.186 -3.851 0.048) 4.428 4.315 ( -2.186 3.851 0.048) 4.428 4.616 ( 0.554 -0.593 -0.015) 0.812 4.616 ( 0.554 0.593 -0.015) 0.812 4.642 ( -0.449 -0.854 0.213) 0.988 4.642 ( -0.449 0.854 0.213) 0.988 4.892 ( 0.634 -0.395 -0.022) 0.747 4.892 ( 0.634 0.395 -0.022) 0.747 4.912 ( -0.177 -1.047 -0.024) 1.062 4.912 ( -0.177 1.047 -0.024) 1.062 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -2.095 -3.444 2.118) 4.553 1.385 ( 1.228 -3.337 2.118) 4.139 1.385 ( -1.228 3.337 2.118) 4.139 1.385 ( 2.095 3.444 2.118) 4.553 1.480 ( -2.667 -2.940 0.802) 4.049 1.480 ( 2.510 -2.905 0.802) 3.922 1.480 ( -2.510 2.905 0.802) 3.922 1.480 ( 2.667 2.940 0.802) 4.049 1.641 ( -2.028 -4.619 -4.129) 6.519 1.641 ( 1.866 -4.601 -4.129) 6.458 1.641 ( -1.866 4.601 -4.129) 6.458 1.641 ( 2.028 4.619 -4.129) 6.519 1.802 ( -3.443 -2.463 0.682) 4.287 1.802 ( 1.901 -2.001 0.682) 2.843 1.802 ( -1.901 2.001 0.682) 2.843 1.802 ( 3.443 2.463 0.682) 4.287 1.969 ( -0.768 -4.546 0.117) 4.612 1.969 ( 0.753 -4.546 0.117) 4.609 1.969 ( -0.753 4.546 0.117) 4.609 1.969 ( 0.768 4.546 0.117) 4.612 2.129 ( -7.860 -4.713 2.028) 9.386 2.129 ( -2.113 -2.808 2.028) 4.058 2.129 ( 2.113 2.808 2.028) 4.058 2.129 ( 7.860 4.713 2.028) 9.386 2.321 ( -2.692 -2.249 -1.541) 3.831 2.321 ( 1.981 -2.056 -1.541) 3.244 2.321 ( -1.981 2.056 -1.541) 3.244 2.321 ( 2.692 2.249 -1.541) 3.831 2.452 ( -3.640 -1.453 -0.261) 3.928 2.452 ( -2.665 0.758 -0.261) 2.783 2.452 ( 2.665 -0.758 -0.261) 2.783 2.452 ( 3.640 1.453 -0.261) 3.928 2.885 ( -1.456 -1.104 0.001) 1.828 2.885 ( -0.511 -0.869 0.001) 1.008 2.885 ( 0.511 0.869 0.001) 1.008 2.885 ( 1.456 1.104 0.001) 1.828 3.010 ( -0.844 -1.645 0.563) 1.933 3.010 ( 0.764 -1.636 0.563) 1.891 3.010 ( -0.764 1.636 0.563) 1.891 3.010 ( 0.844 1.645 0.563) 1.933 3.273 ( -0.780 -0.695 -0.154) 1.056 3.273 ( 0.770 -0.692 -0.154) 1.047 3.273 ( -0.770 0.692 -0.154) 1.047 3.273 ( 0.780 0.695 -0.154) 1.056 3.680 ( -1.078 -1.258 0.430) 1.712 3.680 ( 1.059 -1.255 0.430) 1.697 3.680 ( -1.059 1.255 0.430) 1.697 3.680 ( 1.078 1.258 0.430) 1.712 3.726 ( -4.257 -0.829 -0.086) 4.337 3.726 ( -4.109 0.615 -0.086) 4.156 3.726 ( 4.109 -0.615 -0.086) 4.156 3.726 ( 4.257 0.829 -0.086) 4.337 3.901 ( -2.197 -0.530 -0.360) 2.289 3.901 ( -1.985 0.242 -0.360) 2.031 3.901 ( 1.985 -0.242 -0.360) 2.031 3.901 ( 2.197 0.530 -0.360) 2.289 4.101 ( -1.880 -0.668 0.248) 2.011 4.101 ( -1.356 0.147 0.248) 1.386 4.101 ( 1.356 -0.147 0.248) 1.386 4.101 ( 1.880 0.668 0.248) 2.011 4.266 ( -2.304 -3.503 -0.310) 4.204 4.266 ( 2.234 -3.492 -0.310) 4.156 4.266 ( -2.234 3.492 -0.310) 4.156 4.266 ( 2.304 3.503 -0.310) 4.204 4.630 ( -0.670 -0.874 0.114) 1.107 4.630 ( 0.430 -0.835 0.114) 0.947 4.630 ( -0.430 0.835 0.114) 0.947 4.630 ( 0.670 0.874 0.114) 1.107 4.905 ( -0.468 -1.046 -0.035) 1.146 4.905 ( 0.345 -1.034 -0.035) 1.090 4.905 ( -0.345 1.034 -0.035) 1.090 4.905 ( 0.468 1.046 -0.035) 1.146 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 0.000 -12.045) 12.045 0.545 ( 0.000 0.000 12.045) 12.045 0.607 ( 0.000 0.000 -15.525) 15.525 0.607 ( 0.000 0.000 15.525) 15.525 1.039 ( 0.000 0.000 -4.368) 4.368 1.039 ( 0.000 0.000 4.368) 4.368 1.055 ( 0.000 0.000 -22.347) 22.347 1.055 ( 0.000 0.000 22.347) 22.347 1.203 ( 0.000 0.000 -7.732) 7.732 1.203 ( 0.000 0.000 7.732) 7.732 1.340 ( 0.000 0.000 -0.265) 0.265 1.340 ( 0.000 0.000 0.265) 0.265 1.357 ( 0.000 0.000 -1.548) 1.548 1.357 ( 0.000 0.000 1.548) 1.548 1.451 ( 0.000 0.000 -2.356) 2.356 1.451 ( 0.000 0.000 2.356) 2.356 1.501 ( 0.000 0.000 -2.907) 2.907 1.501 ( 0.000 0.000 2.907) 2.907 1.793 ( 0.000 0.000 -5.452) 5.452 1.793 ( 0.000 0.000 5.452) 5.452 1.803 ( 0.000 0.000 -2.205) 2.205 1.803 ( 0.000 0.000 2.205) 2.205 1.930 ( 0.000 0.000 -5.201) 5.201 1.930 ( 0.000 0.000 5.201) 5.201 2.037 ( 0.000 0.000 -0.572) 0.572 2.037 ( 0.000 0.000 0.572) 0.572 2.073 ( 0.000 0.000 -3.127) 3.127 2.073 ( 0.000 0.000 3.127) 3.127 2.422 ( 0.000 0.000 -1.753) 1.753 2.422 ( 0.000 0.000 1.753) 1.753 2.668 ( 0.000 0.000 -1.848) 1.848 2.668 ( 0.000 0.000 1.848) 1.848 2.877 ( 0.000 0.000 -1.344) 1.344 2.877 ( 0.000 0.000 1.344) 1.344 2.921 ( 0.000 0.000 -3.796) 3.796 2.921 ( 0.000 0.000 3.796) 3.796 3.092 ( 0.000 0.000 -2.923) 2.923 3.092 ( 0.000 0.000 2.923) 2.923 3.115 ( 0.000 0.000 -1.219) 1.219 3.115 ( 0.000 0.000 1.219) 1.219 3.167 ( 0.000 0.000 -1.446) 1.446 3.167 ( 0.000 0.000 1.446) 1.446 3.222 ( 0.000 0.000 -0.357) 0.357 3.222 ( 0.000 0.000 0.357) 0.357 3.317 ( 0.000 0.000 -0.652) 0.652 3.317 ( 0.000 0.000 0.652) 0.652 3.434 ( 0.000 0.000 -2.014) 2.014 3.434 ( 0.000 0.000 2.014) 2.014 3.527 ( 0.000 0.000 -2.335) 2.335 3.527 ( 0.000 0.000 2.335) 2.335 3.732 ( 0.000 0.000 -0.795) 0.795 3.732 ( 0.000 0.000 0.795) 0.795 3.759 ( 0.000 0.000 -0.449) 0.449 3.759 ( 0.000 0.000 0.449) 0.449 3.954 ( 0.000 0.000 -0.160) 0.160 3.954 ( 0.000 0.000 0.160) 0.160 3.980 ( 0.000 0.000 -1.070) 1.070 3.980 ( 0.000 0.000 1.070) 1.070 4.025 ( 0.000 0.000 -1.121) 1.121 4.025 ( 0.000 0.000 1.121) 1.121 4.042 ( 0.000 0.000 -1.326) 1.326 4.042 ( 0.000 0.000 1.326) 1.326 4.539 ( 0.000 0.000 -2.479) 2.479 4.539 ( 0.000 0.000 2.479) 2.479 4.692 ( 0.000 0.000 -1.041) 1.041 4.692 ( 0.000 0.000 1.041) 1.041 4.901 ( 0.000 0.000 -4.426) 4.426 4.901 ( 0.000 0.000 4.426) 4.426 5.069 ( 0.000 0.000 -0.585) 0.585 5.069 ( 0.000 0.000 0.585) 0.585 5.179 ( 0.000 0.000 -0.238) 0.238 5.179 ( 0.000 0.000 0.238) 0.238 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 6.733 0.000 -10.357) 12.353 0.619 ( 6.733 0.000 10.357) 12.353 0.684 ( 6.168 0.000 -12.541) 13.976 0.684 ( 6.168 0.000 12.541) 13.976 0.952 ( -7.417 0.000 -5.473) 9.218 0.952 ( -7.417 0.000 5.473) 9.218 1.043 ( -8.200 0.000 -6.349) 10.371 1.043 ( -8.200 0.000 6.349) 10.371 1.167 ( 6.389 0.000 -17.957) 19.060 1.167 ( 6.389 0.000 17.957) 19.060 1.380 ( 2.762 0.000 -0.735) 2.858 1.380 ( 2.762 0.000 0.735) 2.858 1.385 ( 0.246 0.000 -4.398) 4.405 1.385 ( 0.246 0.000 4.398) 4.405 1.448 ( -0.320 0.000 -2.014) 2.039 1.448 ( -0.320 0.000 2.014) 2.039 1.546 ( 3.624 0.000 -1.000) 3.759 1.546 ( 3.624 0.000 1.000) 3.759 1.710 ( -5.443 0.000 -5.606) 7.814 1.710 ( -5.443 0.000 5.606) 7.814 1.837 ( 3.248 0.000 -1.765) 3.696 1.837 ( 3.248 0.000 1.765) 3.696 2.002 ( -3.308 0.000 -0.693) 3.380 2.002 ( -3.308 0.000 0.693) 3.380 2.010 ( 4.222 0.000 -7.011) 8.184 2.010 ( 4.222 0.000 7.011) 8.184 2.103 ( 3.512 0.000 -1.191) 3.708 2.103 ( 3.512 0.000 1.191) 3.708 2.348 ( -6.052 0.000 -2.468) 6.536 2.348 ( -6.052 0.000 2.468) 6.536 2.578 ( -6.905 0.000 -2.672) 7.404 2.578 ( -6.905 0.000 2.672) 7.404 2.907 ( 2.802 0.000 -1.489) 3.173 2.907 ( 2.802 0.000 1.489) 3.173 2.958 ( 2.681 0.000 -1.437) 3.042 2.958 ( 2.681 0.000 1.437) 3.042 3.053 ( -3.317 0.000 -2.349) 4.065 3.053 ( -3.317 0.000 2.349) 4.065 3.092 ( -2.692 0.000 -4.255) 5.035 3.092 ( -2.692 0.000 4.255) 5.035 3.206 ( 3.567 0.000 -3.604) 5.071 3.206 ( 3.567 0.000 3.604) 5.071 3.249 ( 2.028 0.000 -0.166) 2.035 3.249 ( 2.028 0.000 0.166) 2.035 3.310 ( -0.673 0.000 -0.567) 0.880 3.310 ( -0.673 0.000 0.567) 0.880 3.440 ( -0.348 0.000 -1.234) 1.282 3.440 ( -0.348 0.000 1.234) 1.282 3.526 ( 1.215 0.000 -3.849) 4.036 3.526 ( 1.215 0.000 3.849) 4.036 3.708 ( -1.619 0.000 -0.914) 1.859 3.708 ( -1.619 0.000 0.914) 1.859 3.783 ( 0.928 0.000 -2.529) 2.694 3.783 ( 0.928 0.000 2.529) 2.694 3.839 ( -4.816 0.000 -2.664) 5.503 3.839 ( -4.816 0.000 2.664) 5.503 4.028 ( 0.251 0.000 -1.138) 1.166 4.028 ( 0.251 0.000 1.138) 1.166 4.040 ( -0.216 0.000 -1.285) 1.303 4.040 ( -0.216 0.000 1.285) 1.303 4.121 ( 8.570 0.000 -1.780) 8.753 4.121 ( 8.570 0.000 1.780) 8.753 4.464 ( -6.399 0.000 -1.980) 6.698 4.464 ( -6.399 0.000 1.980) 6.698 4.736 ( 3.179 0.000 -0.876) 3.297 4.736 ( 3.179 0.000 0.876) 3.297 4.851 ( -2.931 0.000 -3.087) 4.257 4.851 ( -2.931 0.000 3.087) 4.257 5.106 ( 0.673 0.000 -3.572) 3.635 5.106 ( 0.673 0.000 3.572) 3.635 5.202 ( 2.467 0.000 -1.125) 2.712 5.202 ( 2.467 0.000 1.125) 2.712 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 0.000 -0.000) 0.000 0.774 ( -0.000 0.000 -0.000) 0.000 0.791 ( -0.000 0.000 0.000) 0.000 0.791 ( -0.000 0.000 0.000) 0.000 0.793 ( -0.000 0.000 -0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 -0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 1.310 ( -0.000 0.000 -0.000) 0.000 1.310 ( 0.000 0.000 -0.000) 0.000 1.346 ( -0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 -0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.615 ( -0.000 0.000 -0.000) 0.000 1.615 ( -0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 -0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.916 ( -0.000 0.000 -0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.923 ( -0.000 0.000 -0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.057 ( -0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 -0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 -0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 -0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 2.984 ( -0.000 0.000 0.000) 0.000 2.984 ( -0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 -0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.282 ( -0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.556 ( -0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 -0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.033 ( -0.000 0.000 -0.000) 0.000 4.033 ( -0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 -0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.281 ( -0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.327 ( -0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.785 ( -0.000 0.000 -0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 4.810 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 4.775 -10.490) 11.526 0.601 ( 0.000 4.775 10.490) 11.526 0.649 ( 0.000 4.120 -12.569) 13.227 0.649 ( 0.000 4.120 12.569) 13.227 1.089 ( 0.000 6.442 -5.450) 8.438 1.089 ( 0.000 6.442 5.450) 8.438 1.153 ( 0.000 5.402 -14.750) 15.708 1.153 ( 0.000 5.402 14.750) 15.708 1.225 ( 0.000 4.809 -3.151) 5.749 1.225 ( 0.000 4.809 3.151) 5.749 1.373 ( 0.000 2.908 -2.740) 3.995 1.373 ( 0.000 2.908 2.740) 3.995 1.395 ( 0.000 3.419 -0.297) 3.432 1.395 ( 0.000 3.419 0.297) 3.432 1.496 ( 0.000 4.215 -1.131) 4.364 1.496 ( 0.000 4.215 1.131) 4.364 1.547 ( 0.000 4.845 -2.009) 5.245 1.547 ( 0.000 4.845 2.009) 5.245 1.757 ( 0.000 0.261 -3.586) 3.595 1.757 ( 0.000 0.261 3.586) 3.595 1.909 ( 0.000 6.417 -0.911) 6.481 1.909 ( 0.000 6.417 0.911) 6.481 1.966 ( 0.000 2.904 -4.258) 5.154 1.966 ( 0.000 2.904 4.258) 5.154 2.036 ( 0.000 0.245 -0.699) 0.741 2.036 ( 0.000 0.245 0.699) 0.741 2.084 ( 0.000 1.466 -2.215) 2.657 2.084 ( 0.000 1.466 2.215) 2.657 2.386 ( 0.000 -3.162 -1.171) 3.372 2.386 ( 0.000 -3.162 1.171) 3.372 2.635 ( 0.000 -2.047 -2.238) 3.033 2.635 ( 0.000 -2.047 2.238) 3.033 2.892 ( 0.000 0.632 -2.422) 2.503 2.892 ( 0.000 0.632 2.422) 2.503 2.961 ( 0.000 1.911 -2.644) 3.262 2.961 ( 0.000 1.911 2.644) 3.262 3.080 ( 0.000 1.035 -0.794) 1.304 3.080 ( 0.000 1.035 0.794) 1.304 3.129 ( 0.000 -1.585 -5.277) 5.510 3.129 ( 0.000 -1.585 5.277) 5.510 3.185 ( 0.000 5.733 -4.146) 7.075 3.185 ( 0.000 5.733 4.146) 7.075 3.310 ( 0.000 6.463 -0.687) 6.499 3.310 ( 0.000 6.463 0.687) 6.499 3.375 ( 0.000 2.626 -0.495) 2.673 3.375 ( 0.000 2.626 0.495) 2.673 3.408 ( 0.000 -1.281 -0.780) 1.500 3.408 ( 0.000 -1.281 0.780) 1.500 3.531 ( 0.000 0.836 -1.211) 1.471 3.531 ( 0.000 0.836 1.211) 1.471 3.698 ( 0.000 -3.910 -0.459) 3.937 3.698 ( 0.000 -3.910 0.459) 3.937 3.740 ( 0.000 -0.436 -1.699) 1.754 3.740 ( 0.000 -0.436 1.699) 1.754 3.887 ( 0.000 -3.653 -1.048) 3.801 3.887 ( 0.000 -3.653 1.048) 3.801 3.940 ( 0.000 -1.465 -0.771) 1.655 3.940 ( 0.000 -1.465 0.771) 1.655 4.061 ( 0.000 1.132 -2.313) 2.576 4.061 ( 0.000 1.132 2.313) 2.576 4.135 ( 0.000 5.308 -1.238) 5.451 4.135 ( 0.000 5.308 1.238) 5.451 4.498 ( 0.000 -3.512 -4.384) 5.618 4.498 ( 0.000 -3.512 4.384) 5.618 4.682 ( 0.000 -0.970 -0.941) 1.351 4.682 ( 0.000 -0.970 0.941) 1.351 4.888 ( 0.000 -1.241 -3.719) 3.920 4.888 ( 0.000 -1.241 3.719) 3.920 5.027 ( 0.000 -3.370 -0.780) 3.459 5.027 ( 0.000 -3.370 0.780) 3.459 5.155 ( 0.000 -2.309 -0.177) 2.315 5.155 ( 0.000 -2.309 0.177) 2.315 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 5.654 3.975 -9.741) 11.944 0.659 ( 5.654 3.975 9.741) 11.944 0.742 ( 7.441 5.107 -10.121) 13.561 0.742 ( 7.441 5.107 10.121) 13.561 1.001 ( -7.836 4.522 -3.886) 9.847 1.001 ( -7.836 4.522 3.886) 9.847 1.090 ( -8.043 4.414 -3.183) 9.711 1.090 ( -8.043 4.414 3.183) 9.711 1.238 ( 5.905 7.092 -12.042) 15.171 1.238 ( 5.905 7.092 12.042) 15.171 1.399 ( 0.543 2.334 -4.184) 4.822 1.399 ( 0.543 2.334 4.184) 4.822 1.444 ( 3.772 4.712 -1.038) 6.124 1.444 ( 3.772 4.712 1.038) 6.124 1.508 ( 0.309 5.840 -1.541) 6.048 1.508 ( 0.309 5.840 1.541) 6.048 1.575 ( 2.888 3.251 -0.985) 4.459 1.575 ( 2.888 3.251 0.985) 4.459 1.723 ( -3.616 1.683 -4.492) 6.007 1.723 ( -3.616 1.683 4.492) 6.007 1.866 ( -0.716 3.108 -1.429) 3.495 1.866 ( -0.716 3.108 1.429) 3.495 1.974 ( -2.399 -0.954 -1.669) 3.074 1.974 ( -2.399 -0.954 1.669) 3.074 2.071 ( 1.840 3.081 -2.710) 4.497 2.071 ( 1.840 3.081 2.710) 4.497 2.115 ( 4.639 1.972 -0.636) 5.081 2.115 ( 4.639 1.972 0.636) 5.081 2.337 ( -4.259 -0.911 -2.447) 4.996 2.337 ( -4.259 -0.911 2.447) 4.996 2.562 ( -5.841 -1.146 -2.602) 6.497 2.562 ( -5.841 -1.146 2.602) 6.497 2.923 ( 2.651 1.049 -0.916) 2.994 2.923 ( 2.651 1.049 0.916) 2.994 2.966 ( 1.507 0.361 -1.463) 2.131 2.966 ( 1.507 0.361 1.463) 2.131 3.056 ( -2.173 -0.265 -1.785) 2.825 3.056 ( -2.173 -0.265 1.785) 2.825 3.120 ( -3.332 3.144 -2.235) 5.098 3.120 ( -3.332 3.144 2.235) 5.098 3.208 ( 2.945 2.063 -2.827) 4.574 3.208 ( 2.945 2.063 2.827) 4.574 3.322 ( 1.357 4.982 -1.600) 5.406 3.322 ( 1.357 4.982 1.600) 5.406 3.355 ( -1.150 2.588 -0.028) 2.832 3.355 ( -1.150 2.588 0.028) 2.832 3.431 ( 1.003 -0.218 -0.265) 1.060 3.431 ( 1.003 -0.218 0.265) 1.060 3.531 ( 0.605 1.042 -2.063) 2.389 3.531 ( 0.605 1.042 2.063) 2.389 3.674 ( -1.240 -3.214 -0.336) 3.462 3.674 ( -1.240 -3.214 0.336) 3.462 3.763 ( 0.114 -1.274 -2.436) 2.751 3.763 ( 0.114 -1.274 2.436) 2.751 3.824 ( -2.817 -0.720 -2.191) 3.641 3.824 ( -2.817 -0.720 2.191) 3.641 3.993 ( 2.643 -2.692 -1.198) 3.958 3.993 ( 2.643 -2.692 1.198) 3.958 4.061 ( -0.072 1.146 -1.799) 2.134 4.061 ( -0.072 1.146 1.799) 2.134 4.176 ( 4.453 3.810 -2.121) 6.232 4.176 ( 4.453 3.810 2.121) 6.232 4.437 ( -5.451 -2.307 -3.295) 6.775 4.437 ( -5.451 -2.307 3.295) 6.775 4.720 ( 2.910 -1.493 -0.632) 3.331 4.720 ( 2.910 -1.493 0.632) 3.331 4.838 ( -2.972 -1.221 -2.663) 4.173 4.838 ( -2.972 -1.221 2.663) 4.173 5.068 ( 1.302 -3.331 -3.114) 4.742 5.068 ( 1.302 -3.331 3.114) 4.742 5.171 ( 1.798 -2.825 -0.707) 3.423 5.171 ( 1.798 -2.825 0.707) 3.423 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.000 3.196 -0.000) 3.196 0.780 ( 0.000 3.196 0.000) 3.196 0.846 ( 0.000 5.446 -0.000) 5.446 0.846 ( 0.000 5.446 0.000) 5.446 0.885 ( -0.000 4.673 -0.000) 4.673 0.885 ( 0.000 4.673 0.000) 4.673 0.944 ( 0.000 5.740 0.000) 5.740 0.944 ( 0.000 5.740 0.000) 5.740 1.360 ( -0.000 1.713 -0.000) 1.713 1.360 ( 0.000 1.713 -0.000) 1.713 1.369 ( -0.000 5.685 0.000) 5.685 1.369 ( 0.000 5.685 0.000) 5.685 1.494 ( -0.000 4.884 0.000) 4.884 1.494 ( 0.000 4.884 0.000) 4.884 1.508 ( 0.000 8.727 -0.000) 8.727 1.508 ( 0.000 8.727 -0.000) 8.727 1.637 ( -0.000 1.840 -0.000) 1.840 1.637 ( -0.000 1.840 0.000) 1.840 1.645 ( 0.000 3.252 -0.000) 3.252 1.645 ( 0.000 3.252 0.000) 3.252 1.883 ( 0.000 -2.015 0.000) 2.015 1.883 ( 0.000 -2.015 0.000) 2.015 1.919 ( 0.000 -0.208 0.000) 0.208 1.919 ( 0.000 -0.208 0.000) 0.208 2.087 ( 0.000 2.821 0.000) 2.821 2.087 ( 0.000 2.821 0.000) 2.821 2.187 ( 0.000 2.624 -0.000) 2.624 2.187 ( 0.000 2.624 0.000) 2.624 2.283 ( 0.000 0.201 0.000) 0.201 2.283 ( 0.000 0.201 0.000) 0.201 2.480 ( 0.000 0.375 0.000) 0.375 2.480 ( 0.000 0.375 0.000) 0.375 2.968 ( 0.000 -0.141 -0.000) 0.141 2.968 ( 0.000 -0.141 0.000) 0.141 3.001 ( 0.000 -0.206 -0.000) 0.206 3.001 ( 0.000 -0.206 0.000) 0.206 3.034 ( -0.000 0.612 -0.000) 0.612 3.034 ( -0.000 0.612 0.000) 0.612 3.042 ( 0.000 3.892 -0.000) 3.892 3.042 ( 0.000 3.892 0.000) 3.892 3.241 ( 0.000 0.215 -0.000) 0.215 3.241 ( 0.000 0.215 0.000) 0.215 3.331 ( 0.000 2.700 0.000) 2.700 3.331 ( 0.000 2.700 0.000) 2.700 3.359 ( 0.000 5.576 -0.000) 5.576 3.359 ( 0.000 5.576 0.000) 5.576 3.432 ( -0.000 0.384 0.000) 0.384 3.432 ( 0.000 0.384 0.000) 0.384 3.549 ( 0.000 -0.444 0.000) 0.444 3.549 ( 0.000 -0.444 0.000) 0.444 3.664 ( 0.000 -2.314 0.000) 2.314 3.664 ( 0.000 -2.314 0.000) 2.314 3.734 ( 0.000 -0.765 0.000) 0.765 3.734 ( 0.000 -0.765 0.000) 0.765 3.814 ( 0.000 -0.393 0.000) 0.393 3.814 ( 0.000 -0.393 0.000) 0.393 4.019 ( 0.000 -1.683 -0.000) 1.683 4.019 ( 0.000 -1.683 0.000) 1.683 4.059 ( 0.000 1.168 -0.000) 1.168 4.059 ( 0.000 1.168 0.000) 1.168 4.292 ( -0.000 0.985 0.000) 0.985 4.292 ( 0.000 0.985 0.000) 0.985 4.314 ( -0.000 -0.795 -0.000) 0.795 4.314 ( 0.000 -0.795 -0.000) 0.795 4.764 ( 0.000 -1.925 -0.000) 1.925 4.764 ( 0.000 -1.925 0.000) 1.925 4.798 ( 0.000 -1.131 0.000) 1.131 4.798 ( 0.000 -1.131 0.000) 1.131 5.072 ( 0.000 -2.761 0.000) 2.761 5.072 ( 0.000 -2.761 0.000) 2.761 5.197 ( 0.000 -3.431 0.000) 3.431 5.197 ( 0.000 -3.431 0.000) 3.431 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 8.214 -7.883) 11.384 0.729 ( 0.000 8.214 7.883) 11.384 0.763 ( 0.000 7.815 -9.752) 12.497 0.763 ( 0.000 7.815 9.752) 12.497 1.215 ( 0.000 6.142 -2.094) 6.489 1.215 ( 0.000 6.142 2.094) 6.489 1.269 ( 0.000 6.928 -1.107) 7.016 1.269 ( 0.000 6.928 1.107) 7.016 1.366 ( 0.000 5.684 -1.023) 5.775 1.366 ( 0.000 5.684 1.023) 5.775 1.423 ( 0.000 3.845 -0.878) 3.944 1.423 ( 0.000 3.845 0.878) 3.944 1.511 ( 0.000 7.411 -0.737) 7.448 1.511 ( 0.000 7.411 0.737) 7.448 1.603 ( 0.000 6.302 -2.038) 6.623 1.603 ( 0.000 6.302 2.038) 6.623 1.672 ( 0.000 6.949 -0.566) 6.972 1.672 ( 0.000 6.949 0.566) 6.972 1.821 ( 0.000 6.545 -0.689) 6.581 1.821 ( 0.000 6.545 0.689) 6.581 1.993 ( 0.000 0.343 -0.493) 0.600 1.993 ( 0.000 0.343 0.493) 0.600 1.996 ( 0.000 1.395 -3.637) 3.896 1.996 ( 0.000 1.395 3.637) 3.896 2.062 ( 0.000 1.875 -2.468) 3.100 2.062 ( 0.000 1.875 2.468) 3.100 2.178 ( 0.000 8.278 -1.682) 8.448 2.178 ( 0.000 8.278 1.682) 8.448 2.324 ( 0.000 -2.436 -0.171) 2.442 2.324 ( 0.000 -2.436 0.171) 2.442 2.615 ( 0.000 0.068 -3.349) 3.350 2.615 ( 0.000 0.068 3.349) 3.350 2.906 ( 0.000 0.547 -2.078) 2.149 2.906 ( 0.000 0.547 2.078) 2.149 2.960 ( 0.000 0.174 -0.645) 0.668 2.960 ( 0.000 0.174 0.645) 0.668 3.052 ( 0.000 -3.311 -5.406) 6.340 3.052 ( 0.000 -3.311 5.406) 6.340 3.205 ( 0.000 5.958 -3.942) 7.144 3.205 ( 0.000 5.958 3.942) 7.144 3.275 ( 0.000 0.666 -1.372) 1.525 3.275 ( 0.000 0.666 1.372) 1.525 3.349 ( 0.000 1.009 -1.138) 1.521 3.349 ( 0.000 1.009 1.138) 1.521 3.404 ( 0.000 -1.011 -1.762) 2.031 3.404 ( 0.000 -1.011 1.762) 2.031 3.461 ( 0.000 6.948 -0.613) 6.975 3.461 ( 0.000 6.948 0.613) 6.975 3.568 ( 0.000 1.976 -0.798) 2.131 3.568 ( 0.000 1.976 0.798) 2.131 3.615 ( 0.000 -3.611 -2.739) 4.532 3.615 ( 0.000 -3.611 2.739) 4.532 3.752 ( 0.000 1.690 -0.585) 1.788 3.752 ( 0.000 1.690 0.585) 1.788 3.860 ( 0.000 0.728 -2.384) 2.493 3.860 ( 0.000 0.728 2.384) 2.493 3.910 ( 0.000 -1.169 -0.077) 1.171 3.910 ( 0.000 -1.169 0.077) 1.171 4.039 ( 0.000 -3.527 -2.837) 4.527 4.039 ( 0.000 -3.527 2.837) 4.527 4.216 ( 0.000 3.066 -1.202) 3.293 4.216 ( 0.000 3.066 1.202) 3.293 4.436 ( 0.000 -2.288 -7.388) 7.734 4.436 ( 0.000 -2.288 7.388) 7.734 4.659 ( 0.000 -1.188 -0.548) 1.308 4.659 ( 0.000 -1.188 0.548) 1.308 4.857 ( 0.000 -1.847 -2.188) 2.864 4.857 ( 0.000 -1.847 2.188) 2.864 4.964 ( 0.000 -2.797 -1.490) 3.169 4.964 ( 0.000 -2.797 1.490) 3.169 5.097 ( 0.000 -3.348 -0.110) 3.350 5.097 ( 0.000 -3.348 0.110) 3.350 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 5.384 8.388 -6.339) 11.812 0.784 ( 5.384 8.388 6.339) 11.812 0.854 ( 7.473 6.698 -7.257) 12.384 0.854 ( 7.473 6.698 7.257) 12.384 1.109 ( -8.099 6.366 -2.883) 10.698 1.109 ( -8.099 6.366 2.883) 10.698 1.208 ( -6.473 6.833 -2.855) 9.835 1.208 ( -6.473 6.833 2.855) 9.835 1.385 ( 2.691 6.582 -3.242) 7.815 1.385 ( 2.691 6.582 3.242) 7.815 1.467 ( 1.661 4.287 -1.312) 4.781 1.467 ( 1.661 4.287 1.312) 4.781 1.549 ( 4.638 5.837 -1.665) 7.639 1.549 ( 4.638 5.837 1.665) 7.639 1.636 ( 2.069 6.065 -1.033) 6.491 1.636 ( 2.069 6.065 1.033) 6.491 1.676 ( 0.796 6.066 -2.420) 6.579 1.676 ( 0.796 6.066 2.420) 6.579 1.796 ( -2.686 5.760 -0.893) 6.418 1.796 ( -2.686 5.760 0.893) 6.418 1.938 ( -3.534 3.160 -1.210) 4.893 1.938 ( -3.534 3.160 1.210) 4.893 1.981 ( -2.536 2.493 -2.268) 4.217 1.981 ( -2.536 2.493 2.268) 4.217 2.098 ( 3.427 0.948 -1.512) 3.864 2.098 ( 3.427 0.948 1.512) 3.864 2.201 ( 1.228 5.777 -0.224) 5.910 2.201 ( 1.228 5.777 0.224) 5.910 2.323 ( -0.335 -0.432 -1.957) 2.032 2.323 ( -0.335 -0.432 1.957) 2.032 2.550 ( -4.639 0.156 -2.851) 5.447 2.550 ( -4.639 0.156 2.851) 5.447 2.939 ( 2.158 -0.422 -1.298) 2.553 2.939 ( 2.158 -0.422 1.298) 2.553 2.966 ( 1.286 1.329 -3.127) 3.633 2.966 ( 1.286 1.329 3.127) 3.633 3.043 ( -0.644 -1.474 -3.057) 3.455 3.043 ( -0.644 -1.474 3.057) 3.455 3.187 ( -3.089 3.300 -2.348) 5.093 3.187 ( -3.089 3.300 2.348) 5.093 3.269 ( -0.396 1.579 -2.223) 2.756 3.269 ( -0.396 1.579 2.223) 2.756 3.356 ( 1.359 -0.669 -2.615) 3.022 3.356 ( 1.359 -0.669 2.615) 3.022 3.397 ( 0.030 2.395 -0.801) 2.525 3.397 ( 0.030 2.395 0.801) 2.525 3.468 ( 0.424 3.506 -0.512) 3.568 3.468 ( 0.424 3.506 0.512) 3.568 3.566 ( -1.760 1.347 -2.475) 3.322 3.566 ( -1.760 1.347 2.475) 3.322 3.608 ( 1.267 -2.116 -1.020) 2.669 3.608 ( 1.267 -2.116 1.020) 2.669 3.773 ( 0.494 2.625 -1.817) 3.230 3.773 ( 0.494 2.625 1.817) 3.230 3.834 ( -1.234 1.966 -1.672) 2.861 3.834 ( -1.234 1.966 1.672) 2.861 3.938 ( 2.121 -2.661 -1.040) 3.559 3.938 ( 2.121 -2.661 1.040) 3.559 4.039 ( -0.164 -3.555 -2.304) 4.240 4.039 ( -0.164 -3.555 2.304) 4.240 4.241 ( 2.576 2.621 -1.942) 4.156 4.241 ( 2.576 2.621 1.942) 4.156 4.398 ( -3.487 -1.303 -5.697) 6.806 4.398 ( -3.487 -1.303 5.697) 6.806 4.687 ( 2.301 -1.618 -0.344) 2.834 4.687 ( 2.301 -1.618 0.344) 2.834 4.810 ( -2.977 -1.529 -1.679) 3.745 4.810 ( -2.977 -1.529 1.679) 3.745 4.999 ( 1.578 -3.343 -2.279) 4.343 4.999 ( 1.578 -3.343 2.279) 4.343 5.105 ( 0.858 -3.646 -0.542) 3.785 5.105 ( 0.858 -3.646 0.542) 3.785 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 0.000 8.021 0.000) 8.021 0.904 ( 0.000 8.021 0.000) 8.021 0.956 ( -0.000 6.165 -0.000) 6.165 0.956 ( -0.000 6.165 0.000) 6.165 0.983 ( 0.000 6.568 -0.000) 6.568 0.983 ( 0.000 6.568 0.000) 6.568 1.093 ( 0.000 8.002 0.000) 8.002 1.093 ( 0.000 8.002 0.000) 8.002 1.419 ( 0.000 4.189 0.000) 4.189 1.419 ( 0.000 4.189 0.000) 4.189 1.491 ( 0.000 5.688 0.000) 5.688 1.491 ( 0.000 5.688 0.000) 5.688 1.611 ( 0.000 6.773 -0.000) 6.773 1.611 ( 0.000 6.773 0.000) 6.773 1.676 ( -0.000 5.179 -0.000) 5.179 1.676 ( 0.000 5.179 0.000) 5.179 1.706 ( 0.000 5.111 -0.000) 5.111 1.706 ( -0.000 5.111 0.000) 5.111 1.728 ( 0.000 4.125 -0.000) 4.125 1.728 ( 0.000 4.125 0.000) 4.125 1.903 ( 0.000 6.398 0.000) 6.398 1.903 ( 0.000 6.398 0.000) 6.398 1.930 ( 0.000 1.480 -0.000) 1.480 1.930 ( 0.000 1.480 0.000) 1.480 2.159 ( -0.000 4.763 0.000) 4.763 2.159 ( 0.000 4.763 0.000) 4.763 2.199 ( -0.000 -0.744 0.000) 0.744 2.199 ( -0.000 -0.744 0.000) 0.744 2.315 ( 0.000 2.091 0.000) 2.091 2.315 ( 0.000 2.091 0.000) 2.091 2.498 ( 0.000 1.277 0.000) 1.277 2.498 ( 0.000 1.277 0.000) 1.277 2.969 ( 0.000 0.014 -0.000) 0.014 2.969 ( 0.000 0.014 0.000) 0.014 2.976 ( 0.000 -1.294 -0.000) 1.294 2.976 ( -0.000 -1.294 0.000) 1.294 3.064 ( 0.000 1.391 0.000) 1.391 3.064 ( -0.000 1.391 0.000) 1.391 3.114 ( 0.000 2.819 -0.000) 2.819 3.114 ( 0.000 2.819 0.000) 2.819 3.268 ( 0.000 1.694 -0.000) 1.694 3.268 ( 0.000 1.694 0.000) 1.694 3.357 ( 0.000 -0.941 -0.000) 0.941 3.357 ( 0.000 -0.941 0.000) 0.941 3.442 ( -0.000 1.430 -0.000) 1.430 3.442 ( 0.000 1.430 0.000) 1.430 3.450 ( 0.000 3.172 -0.000) 3.172 3.450 ( 0.000 3.172 0.000) 3.172 3.542 ( 0.000 -0.380 -0.000) 0.380 3.542 ( 0.000 -0.380 0.000) 0.380 3.630 ( 0.000 -0.505 0.000) 0.505 3.630 ( 0.000 -0.505 0.000) 0.505 3.765 ( 0.000 4.363 0.000) 4.363 3.765 ( 0.000 4.363 0.000) 4.363 3.828 ( 0.000 2.129 0.000) 2.129 3.828 ( 0.000 2.129 0.000) 2.129 3.967 ( 0.000 -3.301 -0.000) 3.301 3.967 ( 0.000 -3.301 0.000) 3.301 4.034 ( 0.000 -3.770 0.000) 3.770 4.034 ( 0.000 -3.770 0.000) 3.770 4.311 ( -0.000 0.709 0.000) 0.709 4.311 ( 0.000 0.709 0.000) 0.709 4.317 ( -0.000 1.040 -0.000) 1.040 4.317 ( 0.000 1.040 -0.000) 1.040 4.722 ( 0.000 -2.021 0.000) 2.021 4.722 ( 0.000 -2.021 0.000) 2.021 4.771 ( 0.000 -1.503 0.000) 1.503 4.771 ( 0.000 -1.503 0.000) 1.503 5.011 ( 0.000 -3.195 0.000) 3.195 5.011 ( 0.000 -3.195 0.000) 3.195 5.119 ( 0.000 -4.174 0.000) 4.174 5.119 ( 0.000 -4.174 0.000) 4.174 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 9.124 -0.911) 9.169 0.900 ( 0.000 9.124 0.911) 9.169 0.967 ( 0.000 12.441 -3.496) 12.923 0.967 ( 0.000 12.441 3.496) 12.923 1.343 ( 0.000 6.372 -1.263) 6.496 1.343 ( 0.000 6.372 1.263) 6.496 1.392 ( 0.000 5.447 -1.976) 5.794 1.392 ( 0.000 5.447 1.976) 5.794 1.422 ( 0.000 2.066 -0.574) 2.144 1.422 ( 0.000 2.066 0.574) 2.144 1.528 ( 0.000 5.153 -1.965) 5.515 1.528 ( 0.000 5.153 1.965) 5.515 1.637 ( 0.000 4.878 -1.978) 5.264 1.637 ( 0.000 4.878 1.978) 5.264 1.736 ( 0.000 6.866 -0.824) 6.915 1.736 ( 0.000 6.866 0.824) 6.915 1.797 ( 0.000 5.952 -0.360) 5.963 1.797 ( 0.000 5.952 0.360) 5.963 1.928 ( 0.000 1.412 -0.636) 1.548 1.928 ( 0.000 1.412 0.636) 1.548 1.971 ( 0.000 -1.076 -0.629) 1.246 1.971 ( 0.000 -1.076 0.629) 1.246 2.050 ( 0.000 2.310 -1.439) 2.721 2.050 ( 0.000 2.310 1.439) 2.721 2.097 ( 0.000 2.806 -1.873) 3.374 2.097 ( 0.000 2.806 1.873) 3.374 2.293 ( 0.000 3.946 -2.901) 4.898 2.293 ( 0.000 3.946 2.901) 4.898 2.371 ( 0.000 6.791 -2.572) 7.262 2.371 ( 0.000 6.791 2.572) 7.262 2.624 ( 0.000 0.199 -4.520) 4.524 2.624 ( 0.000 0.199 4.520) 4.524 2.905 ( 0.000 -0.228 -2.304) 2.315 2.905 ( 0.000 -0.228 2.304) 2.315 2.982 ( 0.000 -3.499 -4.185) 5.456 2.982 ( 0.000 -3.499 4.185) 5.456 3.005 ( 0.000 3.792 -2.309) 4.440 3.005 ( 0.000 3.792 2.309) 4.440 3.214 ( 0.000 -3.888 -3.862) 5.480 3.214 ( 0.000 -3.888 3.862) 5.480 3.268 ( 0.000 -2.245 -4.219) 4.779 3.268 ( 0.000 -2.245 4.219) 4.779 3.368 ( 0.000 2.838 -4.197) 5.067 3.368 ( 0.000 2.838 4.197) 5.067 3.430 ( 0.000 0.410 -0.705) 0.815 3.430 ( 0.000 0.410 0.705) 0.815 3.516 ( 0.000 -0.903 -1.247) 1.540 3.516 ( 0.000 -0.903 1.247) 1.540 3.608 ( 0.000 6.136 -0.032) 6.136 3.608 ( 0.000 6.136 0.032) 6.136 3.652 ( 0.000 4.839 -3.167) 5.783 3.652 ( 0.000 4.839 3.167) 5.783 3.778 ( 0.000 -0.587 -1.003) 1.162 3.778 ( 0.000 -0.587 1.003) 1.162 3.871 ( 0.000 -0.180 -1.226) 1.239 3.871 ( 0.000 -0.180 1.226) 1.239 3.905 ( 0.000 0.532 -1.460) 1.553 3.905 ( 0.000 0.532 1.460) 1.553 3.995 ( 0.000 1.386 -2.851) 3.170 3.995 ( 0.000 1.386 2.851) 3.170 4.254 ( 0.000 0.819 -1.199) 1.452 4.254 ( 0.000 0.819 1.199) 1.452 4.403 ( 0.000 -1.394 -7.131) 7.266 4.403 ( 0.000 -1.394 7.131) 7.266 4.640 ( 0.000 -0.813 -0.109) 0.821 4.640 ( 0.000 -0.813 0.109) 0.821 4.815 ( 0.000 -2.447 -0.707) 2.547 4.815 ( 0.000 -2.447 0.707) 2.547 4.919 ( 0.000 -1.801 -1.084) 2.102 4.919 ( 0.000 -1.801 1.084) 2.102 5.031 ( 0.000 -3.262 -0.093) 3.263 5.031 ( 0.000 -3.262 0.093) 3.263 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 4.764 8.681 -3.237) 10.418 0.955 ( 4.764 8.681 3.237) 10.418 1.027 ( 5.316 10.696 -3.562) 12.464 1.027 ( 5.316 10.696 3.562) 12.464 1.242 ( -6.456 6.781 -3.480) 9.989 1.242 ( -6.456 6.781 3.480) 9.989 1.331 ( -5.209 5.513 -1.920) 7.824 1.331 ( -5.209 5.513 1.920) 7.824 1.493 ( 3.474 4.555 -4.232) 7.122 1.493 ( 3.474 4.555 4.232) 7.122 1.553 ( 0.651 4.396 -3.011) 5.368 1.553 ( 0.651 4.396 3.011) 5.368 1.655 ( 3.440 4.846 -1.470) 6.121 1.655 ( 3.440 4.846 1.470) 6.121 1.752 ( 1.573 4.732 -2.819) 5.729 1.752 ( 1.573 4.732 2.819) 5.729 1.779 ( -1.215 5.383 -2.039) 5.884 1.779 ( -1.215 5.383 2.039) 5.884 1.855 ( -4.758 0.195 -3.661) 6.007 1.855 ( -4.758 0.195 3.661) 6.007 1.994 ( -0.484 1.388 -2.756) 3.124 1.994 ( -0.484 1.388 2.756) 3.124 2.066 ( 0.528 4.624 -0.387) 4.671 2.066 ( 0.528 4.624 0.387) 4.671 2.141 ( 4.123 3.570 -1.071) 5.558 2.141 ( 4.123 3.570 1.071) 5.558 2.302 ( 0.866 3.049 -2.444) 4.002 2.302 ( 0.866 3.049 2.444) 4.002 2.349 ( -2.135 5.035 -1.369) 5.638 2.349 ( -2.135 5.035 1.369) 5.638 2.559 ( -4.399 0.103 -3.291) 5.495 2.559 ( -4.399 0.103 3.291) 5.495 2.924 ( 1.656 -0.482 -1.731) 2.443 2.924 ( 1.656 -0.482 1.731) 2.443 2.979 ( -0.687 -1.653 -4.579) 4.916 2.979 ( -0.687 -1.653 4.579) 4.916 3.043 ( 3.257 2.717 -1.885) 4.641 3.043 ( 3.257 2.717 1.885) 4.641 3.214 ( -3.114 -1.192 -2.838) 4.379 3.214 ( -3.114 -1.192 2.838) 4.379 3.240 ( 0.818 -3.267 -3.906) 5.157 3.240 ( 0.818 -3.267 3.906) 5.157 3.337 ( -2.275 -0.492 -3.506) 4.209 3.337 ( -2.275 -0.492 3.506) 4.209 3.454 ( 1.567 1.476 -1.532) 2.642 3.454 ( 1.567 1.476 1.532) 2.642 3.502 ( -0.899 0.690 -1.033) 1.533 3.502 ( -0.899 0.690 1.033) 1.533 3.596 ( -1.296 4.536 -1.080) 4.839 3.596 ( -1.296 4.536 1.080) 4.839 3.652 ( 0.466 4.467 -0.864) 4.574 3.652 ( 0.466 4.467 0.864) 4.574 3.831 ( 3.727 0.840 -1.196) 4.004 3.831 ( 3.727 0.840 1.196) 4.004 3.877 ( 0.676 1.000 -0.559) 1.330 3.877 ( 0.676 1.000 0.559) 1.330 3.898 ( -0.521 -0.047 -0.813) 0.967 3.898 ( -0.521 -0.047 0.813) 0.967 3.982 ( -1.283 0.320 -2.164) 2.536 3.982 ( -1.283 0.320 2.164) 2.536 4.272 ( 1.810 0.522 -1.716) 2.548 4.272 ( 1.810 0.522 1.716) 2.548 4.379 ( -2.250 -0.982 -5.670) 6.178 4.379 ( -2.250 -0.982 5.670) 6.178 4.661 ( 1.819 -1.098 -0.450) 2.172 4.661 ( 1.819 -1.098 0.450) 2.172 4.778 ( -2.653 -1.781 -0.796) 3.293 4.778 ( -2.653 -1.781 0.796) 3.293 4.942 ( 1.255 -2.443 -1.504) 3.132 4.942 ( 1.255 -2.443 1.504) 3.132 5.035 ( 0.404 -3.378 -0.564) 3.448 5.035 ( 0.404 -3.378 0.564) 3.448 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 6.809 -0.000) 6.809 1.044 ( 0.000 6.809 0.000) 6.809 1.088 ( -0.000 7.108 -0.000) 7.108 1.088 ( -0.000 7.108 0.000) 7.108 1.174 ( -0.000 11.697 -0.000) 11.697 1.174 ( 0.000 11.697 0.000) 11.697 1.236 ( 0.000 6.526 -0.000) 6.526 1.236 ( 0.000 6.526 0.000) 6.526 1.516 ( -0.000 5.469 0.000) 5.469 1.516 ( 0.000 5.469 0.000) 5.469 1.572 ( 0.000 2.650 -0.000) 2.650 1.572 ( 0.000 2.650 0.000) 2.650 1.730 ( -0.000 0.403 0.000) 0.403 1.730 ( 0.000 0.403 -0.000) 0.403 1.740 ( -0.000 5.319 -0.000) 5.319 1.740 ( 0.000 5.319 0.000) 5.319 1.794 ( -0.000 3.649 -0.000) 3.649 1.794 ( -0.000 3.649 0.000) 3.649 1.794 ( 0.000 5.618 -0.000) 5.618 1.794 ( 0.000 5.618 0.000) 5.618 1.953 ( 0.000 0.586 0.000) 0.586 1.953 ( 0.000 0.586 0.000) 0.586 2.078 ( 0.000 6.601 0.000) 6.601 2.078 ( 0.000 6.601 0.000) 6.601 2.207 ( 0.000 2.750 0.000) 2.750 2.207 ( 0.000 2.750 0.000) 2.750 2.284 ( -0.000 7.375 0.000) 7.375 2.284 ( 0.000 7.375 0.000) 7.375 2.335 ( 0.000 0.507 0.000) 0.507 2.335 ( 0.000 0.507 0.000) 0.507 2.512 ( 0.000 -0.397 0.000) 0.397 2.512 ( 0.000 -0.397 0.000) 0.397 2.957 ( -0.000 -1.273 -0.000) 1.273 2.957 ( 0.000 -1.273 -0.000) 1.273 2.959 ( -0.000 -0.589 0.000) 0.589 2.959 ( 0.000 -0.589 0.000) 0.589 3.096 ( -0.000 1.931 0.000) 1.931 3.096 ( 0.000 1.931 0.000) 1.931 3.151 ( 0.000 0.850 0.000) 0.850 3.151 ( 0.000 0.850 0.000) 0.850 3.266 ( 0.000 -1.938 -0.000) 1.938 3.266 ( 0.000 -1.938 0.000) 1.938 3.304 ( -0.000 -3.265 -0.000) 3.265 3.304 ( 0.000 -3.265 0.000) 3.265 3.469 ( 0.000 0.860 0.000) 0.860 3.469 ( 0.000 0.860 0.000) 0.860 3.493 ( 0.000 1.758 -0.000) 1.758 3.493 ( 0.000 1.758 -0.000) 1.758 3.581 ( 0.000 4.860 0.000) 4.860 3.581 ( 0.000 4.860 0.000) 4.860 3.657 ( 0.000 3.096 -0.000) 3.096 3.657 ( 0.000 3.096 0.000) 3.096 3.871 ( 0.000 4.382 -0.000) 4.382 3.871 ( 0.000 4.382 0.000) 4.382 3.883 ( 0.000 1.889 -0.000) 1.889 3.883 ( 0.000 1.889 0.000) 1.889 3.909 ( -0.000 -1.150 0.000) 1.150 3.909 ( 0.000 -1.150 0.000) 1.150 3.955 ( 0.000 -2.141 0.000) 2.141 3.955 ( 0.000 -2.141 -0.000) 2.141 4.313 ( -0.000 -0.550 -0.000) 0.550 4.313 ( 0.000 -0.550 0.000) 0.550 4.333 ( 0.000 0.185 0.000) 0.185 4.333 ( 0.000 0.185 0.000) 0.185 4.690 ( 0.000 -1.354 0.000) 1.354 4.690 ( 0.000 -1.354 0.000) 1.354 4.742 ( 0.000 -1.547 -0.000) 1.547 4.742 ( 0.000 -1.547 0.000) 1.547 4.954 ( 0.000 -2.534 -0.000) 2.534 4.954 ( 0.000 -2.534 0.000) 2.534 5.041 ( 0.000 -3.617 0.000) 3.617 5.041 ( 0.000 -3.617 0.000) 3.617 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 0.000 9.022 -2.766) 9.436 1.081 ( 0.000 9.022 2.766) 9.436 1.221 ( 0.000 12.777 -3.220) 13.177 1.221 ( 0.000 12.777 3.220) 13.177 1.431 ( 0.000 2.125 -7.386) 7.685 1.431 ( 0.000 2.125 7.386) 7.685 1.469 ( 0.000 2.622 -2.734) 3.788 1.469 ( 0.000 2.622 2.734) 3.788 1.490 ( 0.000 4.905 -0.182) 4.909 1.490 ( 0.000 4.905 0.182) 4.909 1.615 ( 0.000 3.668 -2.342) 4.352 1.615 ( 0.000 3.668 2.342) 4.352 1.687 ( 0.000 0.115 -3.969) 3.970 1.687 ( 0.000 0.115 3.969) 3.970 1.844 ( 0.000 3.734 -0.824) 3.824 1.844 ( 0.000 3.734 0.824) 3.824 1.875 ( 0.000 -2.332 -2.355) 3.314 1.875 ( 0.000 -2.332 2.355) 3.314 1.922 ( 0.000 4.842 -1.706) 5.134 1.922 ( 0.000 4.842 1.706) 5.134 2.016 ( 0.000 -0.489 -0.725) 0.875 2.016 ( 0.000 -0.489 0.725) 0.875 2.058 ( 0.000 5.257 -0.425) 5.275 2.058 ( 0.000 5.257 0.425) 5.275 2.137 ( 0.000 0.936 -1.401) 1.684 2.137 ( 0.000 0.936 1.401) 1.684 2.419 ( 0.000 5.075 -3.882) 6.390 2.419 ( 0.000 5.075 3.882) 6.390 2.466 ( 0.000 3.461 -3.520) 4.937 2.466 ( 0.000 3.461 3.520) 4.937 2.607 ( 0.000 -1.794 -2.688) 3.232 2.607 ( 0.000 -1.794 2.688) 3.232 2.893 ( 0.000 -1.429 -3.436) 3.722 2.893 ( 0.000 -1.429 3.436) 3.722 2.934 ( 0.000 -0.590 -2.647) 2.712 2.934 ( 0.000 -0.590 2.647) 2.712 3.074 ( 0.000 1.125 -3.095) 3.294 3.074 ( 0.000 1.125 3.095) 3.294 3.131 ( 0.000 -4.282 -2.278) 4.850 3.131 ( 0.000 -4.282 2.278) 4.850 3.184 ( 0.000 -3.596 -3.943) 5.336 3.184 ( 0.000 -3.596 3.943) 5.336 3.374 ( 0.000 -3.563 -1.181) 3.753 3.374 ( 0.000 -3.563 1.181) 3.753 3.471 ( 0.000 6.549 -2.382) 6.969 3.471 ( 0.000 6.549 2.382) 6.969 3.566 ( 0.000 4.396 -0.309) 4.406 3.566 ( 0.000 4.396 0.309) 4.406 3.683 ( 0.000 -3.021 -1.133) 3.227 3.683 ( 0.000 -3.021 1.133) 3.227 3.721 ( 0.000 4.943 -0.193) 4.946 3.721 ( 0.000 4.943 0.193) 4.946 3.801 ( 0.000 5.133 -1.413) 5.324 3.801 ( 0.000 5.133 1.413) 5.324 3.866 ( 0.000 0.444 -1.123) 1.208 3.866 ( 0.000 0.444 1.123) 1.208 3.953 ( 0.000 3.057 -3.310) 4.506 3.953 ( 0.000 3.057 3.310) 4.506 4.053 ( 0.000 3.381 -2.347) 4.116 4.053 ( 0.000 3.381 2.347) 4.116 4.255 ( 0.000 -0.467 -1.263) 1.347 4.255 ( 0.000 -0.467 1.263) 1.347 4.374 ( 0.000 -1.599 -6.060) 6.268 4.374 ( 0.000 -1.599 6.060) 6.268 4.625 ( 0.000 -0.739 -0.598) 0.950 4.625 ( 0.000 -0.739 0.598) 0.950 4.759 ( 0.000 -3.333 -0.279) 3.345 4.759 ( 0.000 -3.333 0.279) 3.345 4.893 ( 0.000 -0.902 -0.362) 0.972 4.893 ( 0.000 -0.902 0.362) 0.972 4.973 ( 0.000 -2.592 -0.397) 2.622 4.973 ( 0.000 -2.592 0.397) 2.622 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 3.696 8.498 -2.799) 9.681 1.125 ( 3.696 8.498 2.799) 9.681 1.236 ( 0.895 9.891 -2.386) 10.214 1.236 ( 0.895 9.891 2.386) 10.214 1.362 ( -2.998 5.277 -3.200) 6.861 1.362 ( -2.998 5.277 3.200) 6.861 1.435 ( -3.188 5.461 -1.314) 6.458 1.435 ( -3.188 5.461 1.314) 6.458 1.550 ( 3.913 1.287 -4.665) 6.224 1.550 ( 3.913 1.287 4.665) 6.224 1.637 ( -0.315 3.621 -1.620) 3.979 1.637 ( -0.315 3.621 1.620) 3.979 1.718 ( 2.674 0.807 -2.557) 3.787 1.718 ( 2.674 0.807 2.557) 3.787 1.802 ( -0.614 0.781 -4.007) 4.128 1.802 ( -0.614 0.781 4.007) 4.128 1.853 ( -3.344 1.384 -2.671) 4.498 1.853 ( -3.344 1.384 2.671) 4.498 1.897 ( 0.224 5.256 -2.356) 5.764 1.897 ( 0.224 5.256 2.356) 5.764 2.054 ( -0.923 4.917 -0.438) 5.022 2.054 ( -0.923 4.917 0.438) 5.022 2.108 ( 4.685 -0.129 -0.414) 4.705 2.108 ( 4.685 -0.129 0.414) 4.705 2.157 ( 2.363 0.333 -1.533) 2.836 2.157 ( 2.363 0.333 1.533) 2.836 2.403 ( -1.244 3.898 -2.707) 4.906 2.403 ( -1.244 3.898 2.707) 4.906 2.439 ( -2.482 3.949 -3.604) 5.894 2.439 ( -2.482 3.949 3.604) 5.894 2.536 ( -4.768 -2.252 -3.925) 6.573 2.536 ( -4.768 -2.252 3.925) 6.573 2.917 ( 1.212 -0.637 -1.355) 1.926 2.917 ( 1.212 -0.637 1.355) 1.926 2.945 ( 0.493 -1.150 -2.349) 2.662 2.945 ( 0.493 -1.150 2.349) 2.662 3.079 ( 1.060 -1.284 -4.213) 4.530 3.079 ( 1.060 -1.284 4.213) 4.530 3.148 ( -0.057 -4.945 -3.801) 6.237 3.148 ( -0.057 -4.945 3.801) 6.237 3.188 ( 1.511 -0.116 -2.691) 3.089 3.188 ( 1.511 -0.116 2.691) 3.089 3.323 ( -3.760 -1.522 -1.513) 4.329 3.323 ( -3.760 -1.522 1.513) 4.329 3.497 ( 1.691 4.837 -1.807) 5.433 3.497 ( 1.691 4.837 1.807) 5.433 3.560 ( -0.692 4.280 -1.048) 4.460 3.560 ( -0.692 4.280 1.048) 4.460 3.669 ( -0.025 1.154 -0.489) 1.254 3.669 ( -0.025 1.154 0.489) 1.254 3.737 ( -0.693 3.608 -0.915) 3.786 3.737 ( -0.693 3.608 0.915) 3.786 3.816 ( 2.505 1.018 -1.676) 3.181 3.816 ( 2.505 1.018 1.676) 3.181 3.876 ( 0.497 0.679 -1.046) 1.343 3.876 ( 0.497 0.679 1.046) 1.343 3.962 ( 0.915 3.761 -3.337) 5.111 3.962 ( 0.915 3.761 3.337) 5.111 4.036 ( -1.714 3.606 -2.481) 4.701 4.036 ( -1.714 3.606 2.481) 4.701 4.268 ( 1.274 -0.736 -1.630) 2.196 4.268 ( 1.274 -0.736 1.630) 2.196 4.355 ( -1.770 -1.474 -4.933) 5.444 4.355 ( -1.770 -1.474 4.933) 5.444 4.641 ( 1.389 -1.037 -0.659) 1.855 4.641 ( 1.389 -1.037 0.659) 1.855 4.736 ( -1.891 -2.631 -0.621) 3.299 4.736 ( -1.891 -2.631 0.621) 3.299 4.904 ( 0.808 -1.328 -0.773) 1.736 4.904 ( 0.808 -1.328 0.773) 1.736 4.976 ( 0.202 -2.672 -0.661) 2.760 4.976 ( 0.202 -2.672 0.661) 2.760 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 7.464 0.000) 7.464 1.185 ( 0.000 7.464 -0.000) 7.464 1.226 ( -0.000 6.857 0.000) 6.857 1.226 ( 0.000 6.857 0.000) 6.857 1.348 ( 0.000 4.876 -0.000) 4.876 1.348 ( 0.000 4.876 0.000) 4.876 1.394 ( 0.000 9.865 -0.000) 9.865 1.394 ( 0.000 9.865 0.000) 9.865 1.598 ( 0.000 -0.135 0.000) 0.135 1.598 ( 0.000 -0.135 0.000) 0.135 1.619 ( -0.000 4.318 -0.000) 4.318 1.619 ( 0.000 4.318 0.000) 4.318 1.732 ( 0.000 0.464 -0.000) 0.464 1.732 ( -0.000 0.464 0.000) 0.464 1.804 ( 0.000 2.513 -0.000) 2.513 1.804 ( 0.000 2.513 0.000) 2.513 1.846 ( -0.000 -0.378 -0.000) 0.378 1.846 ( 0.000 -0.378 0.000) 0.378 1.906 ( 0.000 5.312 0.000) 5.312 1.906 ( 0.000 5.312 0.000) 5.312 2.014 ( -0.000 7.066 0.000) 7.066 2.014 ( 0.000 7.066 0.000) 7.066 2.147 ( -0.000 2.748 0.000) 2.748 2.147 ( 0.000 2.748 0.000) 2.748 2.209 ( 0.000 -3.145 -0.000) 3.145 2.209 ( 0.000 -3.145 0.000) 3.145 2.384 ( 0.000 0.877 -0.000) 0.877 2.384 ( 0.000 0.877 0.000) 0.877 2.406 ( -0.000 5.210 -0.000) 5.210 2.406 ( 0.000 5.210 0.000) 5.210 2.481 ( 0.000 -1.826 0.000) 1.826 2.481 ( 0.000 -1.826 0.000) 1.826 2.934 ( -0.000 -0.612 -0.000) 0.612 2.934 ( 0.000 -0.612 -0.000) 0.612 2.941 ( 0.000 -1.487 0.000) 1.487 2.941 ( 0.000 -1.487 0.000) 1.487 3.110 ( 0.000 -1.759 0.000) 1.759 3.110 ( 0.000 -1.759 0.000) 1.759 3.125 ( 0.000 -3.720 -0.000) 3.720 3.125 ( 0.000 -3.720 0.000) 3.720 3.233 ( -0.000 -0.081 -0.000) 0.081 3.233 ( 0.000 -0.081 0.000) 0.081 3.261 ( -0.000 -0.767 0.000) 0.767 3.261 ( 0.000 -0.767 0.000) 0.767 3.521 ( 0.000 4.651 0.000) 4.651 3.521 ( 0.000 4.651 0.000) 4.651 3.544 ( -0.000 3.953 -0.000) 3.953 3.544 ( 0.000 3.953 0.000) 3.953 3.681 ( 0.000 4.323 0.000) 4.323 3.681 ( -0.000 4.323 0.000) 4.323 3.713 ( 0.000 1.675 0.000) 1.675 3.713 ( 0.000 1.675 0.000) 1.675 3.862 ( 0.000 -0.683 -0.000) 0.683 3.862 ( 0.000 -0.683 0.000) 0.683 3.873 ( -0.000 -0.094 -0.000) 0.094 3.873 ( 0.000 -0.094 0.000) 0.094 3.990 ( 0.000 4.927 -0.000) 4.927 3.990 ( 0.000 4.927 0.000) 4.927 3.996 ( -0.000 3.682 -0.000) 3.682 3.996 ( -0.000 3.682 0.000) 3.682 4.294 ( -0.000 -1.261 -0.000) 1.261 4.294 ( 0.000 -1.261 -0.000) 1.261 4.323 ( -0.000 -1.121 0.000) 1.121 4.323 ( 0.000 -1.121 0.000) 1.121 4.664 ( 0.000 -1.381 0.000) 1.381 4.664 ( 0.000 -1.381 0.000) 1.381 4.707 ( 0.000 -2.078 -0.000) 2.078 4.707 ( 0.000 -2.078 0.000) 2.078 4.914 ( 0.000 -1.496 -0.000) 1.496 4.914 ( 0.000 -1.496 0.000) 1.496 4.978 ( 0.000 -2.797 -0.000) 2.797 4.978 ( 0.000 -2.797 0.000) 2.797 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 7.301 -1.546) 7.463 1.243 ( 0.000 7.301 1.546) 7.463 1.414 ( 0.000 2.600 -4.103) 4.857 1.414 ( 0.000 2.600 4.103) 4.857 1.461 ( 0.000 3.479 -4.043) 5.334 1.461 ( 0.000 3.479 4.043) 5.334 1.512 ( 0.000 2.204 -3.034) 3.750 1.512 ( 0.000 2.204 3.034) 3.750 1.571 ( 0.000 3.395 -0.287) 3.407 1.571 ( 0.000 3.395 0.287) 3.407 1.668 ( 0.000 0.101 -2.593) 2.595 1.668 ( 0.000 0.101 2.593) 2.595 1.684 ( 0.000 2.586 -1.726) 3.109 1.684 ( 0.000 2.586 1.726) 3.109 1.815 ( 0.000 -2.784 -2.083) 3.477 1.815 ( 0.000 -2.784 2.083) 3.477 1.872 ( 0.000 -1.572 -0.960) 1.842 1.872 ( 0.000 -1.572 0.960) 1.842 1.990 ( 0.000 1.002 -0.310) 1.049 1.990 ( 0.000 1.002 0.310) 1.049 2.019 ( 0.000 2.876 -1.957) 3.478 2.019 ( 0.000 2.876 1.957) 3.478 2.161 ( 0.000 1.879 -0.273) 1.898 2.161 ( 0.000 1.879 0.273) 1.898 2.209 ( 0.000 7.355 -1.446) 7.496 2.209 ( 0.000 7.355 1.446) 7.496 2.416 ( 0.000 -3.322 -0.419) 3.348 2.416 ( 0.000 -3.322 0.419) 3.348 2.519 ( 0.000 1.143 -2.351) 2.614 2.519 ( 0.000 1.143 2.351) 2.614 2.584 ( 0.000 -0.306 -1.943) 1.967 2.584 ( 0.000 -0.306 1.943) 1.967 2.872 ( 0.000 -0.492 -0.746) 0.894 2.872 ( 0.000 -0.492 0.746) 0.894 2.929 ( 0.000 -1.158 -0.244) 1.184 2.929 ( 0.000 -1.158 0.244) 1.184 3.016 ( 0.000 -5.142 -4.463) 6.809 3.016 ( 0.000 -5.142 4.463) 6.809 3.037 ( 0.000 -2.887 -1.448) 3.230 3.037 ( 0.000 -2.887 1.448) 3.230 3.198 ( 0.000 2.093 -0.344) 2.121 3.198 ( 0.000 2.093 0.344) 2.121 3.323 ( 0.000 -1.618 -0.751) 1.784 3.323 ( 0.000 -1.618 0.751) 1.784 3.592 ( 0.000 4.951 -0.996) 5.050 3.592 ( 0.000 4.951 0.996) 5.050 3.633 ( 0.000 -1.470 -1.227) 1.915 3.633 ( 0.000 -1.470 1.227) 1.915 3.658 ( 0.000 4.367 -0.544) 4.400 3.658 ( 0.000 4.367 0.544) 4.400 3.796 ( 0.000 2.607 -0.036) 2.607 3.796 ( 0.000 2.607 0.036) 2.607 3.865 ( 0.000 1.046 -0.205) 1.066 3.865 ( 0.000 1.046 0.205) 1.066 3.912 ( 0.000 3.402 -1.985) 3.939 3.912 ( 0.000 3.402 1.985) 3.939 4.001 ( 0.000 1.817 -1.525) 2.373 4.001 ( 0.000 1.817 1.525) 2.373 4.113 ( 0.000 2.626 -0.215) 2.634 4.113 ( 0.000 2.626 0.215) 2.634 4.238 ( 0.000 -1.375 -1.851) 2.306 4.238 ( 0.000 -1.375 1.851) 2.306 4.347 ( 0.000 -0.878 -4.060) 4.154 4.347 ( 0.000 -0.878 4.060) 4.154 4.612 ( 0.000 -0.467 -0.557) 0.727 4.612 ( 0.000 -0.467 0.557) 0.727 4.690 ( 0.000 -3.351 -0.574) 3.400 4.690 ( 0.000 -3.351 0.574) 3.400 4.883 ( 0.000 -0.102 -0.219) 0.241 4.883 ( 0.000 -0.102 0.219) 0.241 4.931 ( 0.000 -1.655 -0.571) 1.751 4.931 ( 0.000 -1.655 0.571) 1.751 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 2.951 6.827 -2.117) 7.733 1.278 ( 2.951 6.827 2.117) 7.733 1.383 ( -1.940 4.205 -0.989) 4.736 1.383 ( -1.940 4.205 0.989) 4.736 1.460 ( -1.620 5.107 -0.656) 5.398 1.460 ( -1.620 5.107 0.656) 5.398 1.523 ( -0.647 2.517 -1.536) 3.019 1.523 ( -0.647 2.517 1.536) 3.019 1.554 ( 1.826 -0.288 -3.139) 3.643 1.554 ( 1.826 -0.288 3.139) 3.643 1.667 ( -0.813 -0.702 -0.970) 1.447 1.667 ( -0.813 -0.702 0.970) 1.447 1.720 ( 1.398 -0.424 -1.358) 1.994 1.720 ( 1.398 -0.424 1.358) 1.994 1.797 ( 2.149 1.071 -0.155) 2.406 1.797 ( 2.149 1.071 0.155) 2.406 1.905 ( -0.976 2.198 -0.807) 2.537 1.905 ( -0.976 2.198 0.807) 2.537 1.986 ( 1.223 3.937 -2.265) 4.704 1.986 ( 1.223 3.937 2.265) 4.704 2.042 ( 2.291 -3.311 -0.197) 4.031 2.042 ( 2.291 -3.311 0.197) 4.031 2.165 ( 0.920 4.174 -0.995) 4.388 2.165 ( 0.920 4.174 0.995) 4.388 2.236 ( 1.441 5.451 -1.383) 5.805 2.236 ( 1.441 5.451 1.383) 5.805 2.394 ( -2.507 -2.961 -1.486) 4.155 2.394 ( -2.507 -2.961 1.486) 4.155 2.465 ( -4.486 -0.906 -2.726) 5.327 2.465 ( -4.486 -0.906 2.726) 5.327 2.529 ( -3.707 1.170 -2.596) 4.674 2.529 ( -3.707 1.170 2.596) 4.674 2.890 ( 1.170 -2.133 -0.363) 2.459 2.890 ( 1.170 -2.133 0.363) 2.459 2.925 ( -0.251 -1.742 -0.371) 1.799 2.925 ( -0.251 -1.742 0.371) 1.799 3.019 ( 1.149 -2.757 -1.964) 3.575 3.019 ( 1.149 -2.757 1.964) 3.575 3.051 ( 0.383 -3.615 -2.034) 4.165 3.051 ( 0.383 -3.615 2.034) 4.165 3.223 ( 1.881 2.180 -0.713) 2.966 3.223 ( 1.881 2.180 0.713) 2.966 3.298 ( -1.949 -0.784 -0.626) 2.192 3.298 ( -1.949 -0.784 0.626) 2.192 3.606 ( 1.082 4.821 -1.085) 5.058 3.606 ( 1.082 4.821 1.085) 5.058 3.647 ( -0.015 3.152 -1.202) 3.373 3.647 ( -0.015 3.152 1.202) 3.373 3.662 ( 1.885 0.439 -0.650) 2.042 3.662 ( 1.885 0.439 0.650) 2.042 3.792 ( -1.749 1.738 -0.772) 2.583 3.792 ( -1.749 1.738 0.772) 2.583 3.849 ( 0.304 1.381 -0.336) 1.454 3.849 ( 0.304 1.381 0.336) 1.454 3.910 ( -0.636 2.077 -1.205) 2.484 3.910 ( -0.636 2.077 1.205) 2.484 4.024 ( 2.020 2.587 -1.412) 3.573 4.024 ( 2.020 2.587 1.412) 3.573 4.102 ( -1.155 2.903 -0.259) 3.136 4.102 ( -1.155 2.903 0.259) 3.136 4.247 ( 0.946 -1.429 -1.978) 2.617 4.247 ( 0.946 -1.429 1.978) 2.617 4.326 ( -1.866 -1.160 -3.513) 4.144 4.326 ( -1.866 -1.160 3.513) 4.144 4.622 ( 0.896 -0.737 -0.554) 1.286 4.622 ( 0.896 -0.737 0.554) 1.286 4.679 ( -0.986 -2.832 -0.598) 3.057 4.679 ( -0.986 -2.832 0.598) 3.057 4.890 ( 0.530 -0.188 -0.116) 0.574 4.890 ( 0.530 -0.188 0.116) 0.574 4.932 ( 0.041 -1.767 -0.630) 1.877 4.932 ( 0.041 -1.767 0.630) 1.877 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.000 6.672 -0.000) 6.672 1.327 ( 0.000 6.672 0.000) 6.672 1.351 ( -0.000 5.573 -0.000) 5.573 1.351 ( 0.000 5.573 0.000) 5.573 1.430 ( 0.000 3.609 0.000) 3.609 1.430 ( 0.000 3.609 0.000) 3.609 1.528 ( 0.000 3.059 0.000) 3.059 1.528 ( 0.000 3.059 0.000) 3.059 1.570 ( 0.000 -1.974 0.000) 1.974 1.570 ( 0.000 -1.974 0.000) 1.974 1.645 ( 0.000 -2.016 -0.000) 2.016 1.645 ( 0.000 -2.016 0.000) 2.016 1.763 ( 0.000 2.563 -0.000) 2.563 1.763 ( 0.000 2.563 0.000) 2.563 1.820 ( -0.000 -0.466 0.000) 0.466 1.820 ( 0.000 -0.466 0.000) 0.466 1.878 ( 0.000 4.474 0.000) 4.474 1.878 ( 0.000 4.474 0.000) 4.474 1.999 ( 0.000 3.673 0.000) 3.673 1.999 ( 0.000 3.673 0.000) 3.673 2.108 ( -0.000 -3.376 0.000) 3.376 2.108 ( 0.000 -3.376 0.000) 3.376 2.169 ( 0.000 6.494 0.000) 6.494 2.169 ( -0.000 6.494 0.000) 6.494 2.246 ( -0.000 4.413 -0.000) 4.413 2.246 ( 0.000 4.413 0.000) 4.413 2.323 ( 0.000 -4.561 0.000) 4.561 2.323 ( 0.000 -4.561 0.000) 4.561 2.452 ( -0.000 -1.590 -0.000) 1.590 2.452 ( 0.000 -1.590 -0.000) 1.590 2.465 ( 0.000 0.737 0.000) 0.737 2.465 ( 0.000 0.737 0.000) 0.737 2.900 ( 0.000 -2.325 0.000) 2.325 2.900 ( 0.000 -2.325 0.000) 2.325 2.927 ( 0.000 -1.018 0.000) 1.018 2.927 ( 0.000 -1.018 0.000) 1.018 3.038 ( 0.000 -3.654 -0.000) 3.654 3.038 ( 0.000 -3.654 0.000) 3.654 3.051 ( -0.000 -2.829 -0.000) 2.829 3.051 ( -0.000 -2.829 0.000) 2.829 3.254 ( -0.000 1.384 0.000) 1.384 3.254 ( 0.000 1.384 0.000) 1.384 3.265 ( -0.000 0.651 0.000) 0.651 3.265 ( 0.000 0.651 -0.000) 0.651 3.623 ( -0.000 4.904 -0.000) 4.904 3.623 ( 0.000 4.904 0.000) 4.904 3.637 ( 0.000 4.640 -0.000) 4.640 3.637 ( 0.000 4.640 0.000) 4.640 3.724 ( -0.000 -0.090 -0.000) 0.090 3.724 ( -0.000 -0.090 0.000) 0.090 3.730 ( 0.000 0.720 -0.000) 0.720 3.730 ( 0.000 0.720 0.000) 0.720 3.873 ( 0.000 1.481 -0.000) 1.481 3.873 ( 0.000 1.481 0.000) 1.481 3.890 ( -0.000 1.026 -0.000) 1.026 3.890 ( -0.000 1.026 0.000) 1.026 4.064 ( -0.000 3.075 0.000) 3.075 4.064 ( 0.000 3.075 0.000) 3.075 4.073 ( 0.000 3.310 0.000) 3.310 4.073 ( -0.000 3.310 0.000) 3.310 4.268 ( 0.000 -1.169 -0.000) 1.169 4.268 ( 0.000 -1.169 -0.000) 1.169 4.293 ( -0.000 -1.786 0.000) 1.786 4.293 ( 0.000 -1.786 0.000) 1.786 4.637 ( 0.000 -1.103 0.000) 1.103 4.637 ( 0.000 -1.103 0.000) 1.103 4.663 ( -0.000 -2.240 -0.000) 2.240 4.663 ( 0.000 -2.240 -0.000) 2.240 4.897 ( 0.000 -0.217 -0.000) 0.217 4.897 ( 0.000 -0.217 0.000) 0.217 4.932 ( -0.000 -1.909 -0.000) 1.909 4.932 ( 0.000 -1.909 0.000) 1.909 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 -0.000) 0.000 1.494 ( 0.000 0.000 -0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 -0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 -0.000 -0.000) 0.000 1.654 ( 0.000 -0.000 0.000) 0.000 1.661 ( 0.000 0.000 -0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 -0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 -0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 -0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 -0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 -0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 -0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 -0.000) 0.000 2.334 ( 0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 -0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 -0.000 -0.000) 0.000 2.884 ( 0.000 -0.000 0.000) 0.000 2.962 ( 0.000 0.000 -0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 -0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 -0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 -0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 -0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 -0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 -0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 -0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 -0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 -0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 -0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 -0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 -0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 1.922 0.000 -0.000) 1.922 1.372 ( 1.922 0.000 0.000) 1.922 1.399 ( 1.644 0.000 -0.000) 1.644 1.399 ( 1.644 0.000 0.000) 1.644 1.504 ( -0.718 0.000 0.000) 0.718 1.504 ( -0.718 0.000 0.000) 0.718 1.550 ( 0.728 0.000 -0.000) 0.728 1.550 ( 0.728 0.000 0.000) 0.728 1.583 ( -4.862 0.000 -0.000) 4.862 1.583 ( -4.862 0.000 0.000) 4.862 1.625 ( -2.233 0.000 0.000) 2.233 1.625 ( -2.233 0.000 0.000) 2.233 1.709 ( 3.371 0.000 -0.000) 3.371 1.709 ( 3.371 0.000 0.000) 3.371 1.833 ( 1.174 0.000 -0.000) 1.174 1.833 ( 1.174 0.000 0.000) 1.174 1.920 ( 6.296 0.000 -0.000) 6.296 1.920 ( 6.296 0.000 0.000) 6.296 1.989 ( -1.318 0.000 -0.000) 1.318 1.989 ( -1.318 0.000 0.000) 1.318 2.055 ( 0.583 0.000 -0.000) 0.583 2.055 ( 0.583 0.000 0.000) 0.583 2.193 ( 1.569 0.000 -0.000) 1.569 2.193 ( 1.569 0.000 0.000) 1.569 2.314 ( -1.076 -0.000 0.000) 1.076 2.314 ( -1.076 0.000 0.000) 1.076 2.339 ( -0.162 0.000 -0.000) 0.162 2.339 ( -0.162 0.000 -0.000) 0.162 2.469 ( -5.987 0.000 -0.000) 5.987 2.469 ( -5.987 0.000 0.000) 5.987 2.535 ( -3.866 0.000 -0.000) 3.866 2.535 ( -3.866 0.000 0.000) 3.866 2.863 ( 0.484 0.000 -0.000) 0.484 2.863 ( 0.484 0.000 0.000) 0.484 2.887 ( 0.299 0.000 -0.000) 0.299 2.887 ( 0.299 0.000 0.000) 0.299 2.991 ( 1.574 0.000 -0.000) 1.574 2.991 ( 1.574 0.000 0.000) 1.574 3.025 ( 0.210 0.000 0.000) 0.210 3.025 ( 0.210 0.000 0.000) 0.210 3.248 ( 1.843 0.000 -0.000) 1.843 3.248 ( 1.843 0.000 0.000) 1.843 3.291 ( -1.282 0.000 0.000) 1.282 3.291 ( -1.282 0.000 0.000) 1.282 3.646 ( 2.674 0.000 -0.000) 2.674 3.646 ( 2.674 0.000 0.000) 2.674 3.659 ( 1.370 0.000 -0.000) 1.370 3.659 ( 1.370 0.000 0.000) 1.370 3.703 ( -0.456 0.000 -0.000) 0.456 3.703 ( -0.456 0.000 0.000) 0.456 3.806 ( -2.792 0.000 0.000) 2.792 3.806 ( -2.792 0.000 0.000) 2.792 3.864 ( 0.650 0.000 -0.000) 0.650 3.864 ( 0.650 0.000 0.000) 0.650 3.932 ( -1.402 0.000 -0.000) 1.402 3.932 ( -1.402 0.000 0.000) 1.402 4.054 ( 2.582 0.000 -0.000) 2.582 4.054 ( 2.582 0.000 0.000) 2.582 4.136 ( -1.017 0.000 -0.000) 1.017 4.136 ( -1.017 0.000 0.000) 1.017 4.225 ( 1.158 0.000 -0.000) 1.158 4.225 ( 1.158 0.000 0.000) 1.158 4.315 ( -2.359 0.000 -0.000) 2.359 4.315 ( -2.359 0.000 0.000) 2.359 4.616 ( 0.627 0.000 -0.000) 0.627 4.616 ( 0.627 0.000 0.000) 0.627 4.645 ( -0.493 0.000 0.000) 0.493 4.645 ( -0.493 0.000 0.000) 0.493 4.891 ( 0.620 0.000 0.000) 0.620 4.891 ( 0.620 0.000 0.000) 0.620 4.911 ( -0.186 -0.000 0.000) 0.186 4.911 ( -0.186 0.000 0.000) 0.186 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -0.936 -0.468 0.000) 1.047 1.413 ( -0.936 -0.468 0.000) 1.047 1.413 ( 0.936 0.468 0.000) 1.047 1.413 ( 0.936 0.468 0.000) 1.047 1.496 ( -0.657 -3.269 -0.000) 3.335 1.496 ( -0.657 -3.269 0.000) 3.335 1.496 ( 0.657 3.269 -0.000) 3.335 1.496 ( 0.657 3.269 0.000) 3.335 1.584 ( -0.666 -2.421 -0.000) 2.511 1.584 ( -0.666 -2.421 0.000) 2.511 1.584 ( 0.666 2.421 0.000) 2.511 1.584 ( 0.666 2.421 0.000) 2.511 1.808 ( -3.543 -0.786 -0.000) 3.629 1.808 ( -3.543 -0.786 0.000) 3.629 1.808 ( 3.543 0.786 -0.000) 3.629 1.808 ( 3.543 0.786 0.000) 3.629 1.970 ( -0.000 -4.500 0.000) 4.500 1.970 ( -0.000 -4.500 0.000) 4.500 1.970 ( 0.000 4.500 0.000) 4.500 1.970 ( 0.000 4.500 0.000) 4.500 2.157 ( -4.058 -4.675 -0.000) 6.190 2.157 ( -4.058 -4.675 0.000) 6.190 2.157 ( 4.058 4.675 0.000) 6.190 2.157 ( 4.058 4.675 0.000) 6.190 2.298 ( -0.170 -0.343 0.000) 0.383 2.298 ( -0.170 -0.343 0.000) 0.383 2.298 ( 0.170 0.343 -0.000) 0.383 2.298 ( 0.170 0.343 0.000) 0.383 2.449 ( -2.808 -1.006 0.000) 2.983 2.449 ( -2.808 -1.006 0.000) 2.983 2.449 ( 2.808 1.006 -0.000) 2.983 2.449 ( 2.808 1.006 0.000) 2.983 2.885 ( -0.214 -1.492 0.000) 1.508 2.885 ( -0.214 -1.492 0.000) 1.508 2.885 ( 0.214 1.492 0.000) 1.508 2.885 ( 0.214 1.492 0.000) 1.508 3.017 ( -0.581 -0.587 -0.000) 0.826 3.017 ( -0.581 -0.587 0.000) 0.826 3.017 ( 0.581 0.587 0.000) 0.826 3.017 ( 0.581 0.587 0.000) 0.826 3.271 ( -0.582 -0.126 -0.000) 0.596 3.271 ( -0.582 -0.126 0.000) 0.596 3.271 ( 0.582 0.126 0.000) 0.596 3.271 ( 0.582 0.126 0.000) 0.596 3.685 ( -0.600 -0.596 -0.000) 0.846 3.685 ( -0.600 -0.596 0.000) 0.846 3.685 ( 0.600 0.596 -0.000) 0.846 3.685 ( 0.600 0.596 0.000) 0.846 3.725 ( -4.318 -0.185 0.000) 4.322 3.725 ( -4.318 -0.185 0.000) 4.322 3.725 ( 4.318 0.185 -0.000) 4.322 3.725 ( 4.318 0.185 0.000) 4.322 3.896 ( -1.791 -0.246 -0.000) 1.808 3.896 ( -1.791 -0.246 0.000) 1.808 3.896 ( 1.791 0.246 -0.000) 1.808 3.896 ( 1.791 0.246 0.000) 1.808 4.104 ( -1.990 -0.209 0.000) 2.001 4.104 ( -1.990 -0.209 0.000) 2.001 4.104 ( 1.990 0.209 0.000) 2.001 4.104 ( 1.990 0.209 0.000) 2.001 4.262 ( -2.075 -0.528 -0.000) 2.141 4.262 ( -2.075 -0.528 0.000) 2.141 4.262 ( 2.075 0.528 -0.000) 2.141 4.262 ( 2.075 0.528 0.000) 2.141 4.631 ( -0.406 -0.593 0.000) 0.719 4.631 ( -0.406 -0.593 0.000) 0.719 4.631 ( 0.406 0.593 0.000) 0.719 4.631 ( 0.406 0.593 0.000) 0.719 4.904 ( -0.155 -0.895 0.000) 0.908 4.904 ( -0.155 -0.895 0.000) 0.908 4.904 ( 0.155 0.895 0.000) 0.908 4.904 ( 0.155 0.895 0.000) 0.908 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 48.547 61.600 40.367 0.000 0.000 0.000 3/13824 20.0 11.353 19.222 9.496 0.000 0.000 0.000 3/13824 30.0 4.892 8.895 4.162 0.000 0.000 0.000 3/13824 40.0 2.862 5.317 2.441 0.000 0.000 0.000 3/13824 50.0 1.983 3.717 1.687 0.000 0.000 0.000 3/13824 60.0 1.515 2.852 1.284 0.000 0.000 0.000 3/13824 70.0 1.228 2.319 1.038 0.000 0.000 0.000 3/13824 80.0 1.036 1.959 0.873 0.000 0.000 0.000 3/13824 90.0 0.897 1.699 0.754 0.000 0.000 0.000 3/13824 100.0 0.793 1.502 0.665 0.000 0.000 0.000 3/13824 110.0 0.711 1.348 0.595 0.000 0.000 0.000 3/13824 120.0 0.645 1.223 0.539 0.000 0.000 0.000 3/13824 130.0 0.590 1.121 0.493 0.000 0.000 0.000 3/13824 140.0 0.545 1.034 0.455 0.000 0.000 0.000 3/13824 150.0 0.506 0.961 0.422 0.000 0.000 0.000 3/13824 160.0 0.472 0.897 0.394 0.000 0.000 0.000 3/13824 170.0 0.443 0.841 0.369 0.000 0.000 0.000 3/13824 180.0 0.417 0.793 0.348 0.000 0.000 0.000 3/13824 190.0 0.394 0.749 0.328 0.000 0.000 0.000 3/13824 200.0 0.374 0.710 0.311 0.000 0.000 0.000 3/13824 210.0 0.355 0.675 0.296 0.000 0.000 0.000 3/13824 220.0 0.339 0.644 0.282 0.000 0.000 0.000 3/13824 230.0 0.323 0.615 0.269 0.000 0.000 0.000 3/13824 240.0 0.310 0.589 0.258 0.000 0.000 0.000 3/13824 250.0 0.297 0.565 0.247 0.000 0.000 0.000 3/13824 260.0 0.285 0.542 0.237 0.000 0.000 0.000 3/13824 270.0 0.274 0.522 0.228 0.000 0.000 0.000 3/13824 280.0 0.264 0.503 0.220 0.000 0.000 0.000 3/13824 290.0 0.255 0.485 0.212 0.000 0.000 0.000 3/13824 300.0 0.247 0.469 0.205 0.000 0.000 0.000 3/13824 310.0 0.238 0.454 0.198 0.000 0.000 0.000 3/13824 320.0 0.231 0.439 0.192 0.000 0.000 0.000 3/13824 330.0 0.224 0.426 0.186 0.000 0.000 0.000 3/13824 340.0 0.217 0.413 0.180 0.000 0.000 0.000 3/13824 350.0 0.211 0.401 0.175 0.000 0.000 0.000 3/13824 360.0 0.205 0.390 0.170 0.000 0.000 0.000 3/13824 370.0 0.199 0.379 0.166 0.000 0.000 0.000 3/13824 380.0 0.194 0.369 0.161 0.000 0.000 0.000 3/13824 390.0 0.189 0.360 0.157 0.000 0.000 0.000 3/13824 400.0 0.184 0.351 0.153 0.000 0.000 0.000 3/13824 410.0 0.180 0.342 0.149 0.000 0.000 0.000 3/13824 420.0 0.175 0.334 0.146 0.000 0.000 0.000 3/13824 430.0 0.171 0.326 0.142 0.000 0.000 0.000 3/13824 440.0 0.167 0.318 0.139 0.000 0.000 0.000 3/13824 450.0 0.164 0.311 0.136 0.000 0.000 0.000 3/13824 460.0 0.160 0.305 0.133 0.000 0.000 0.000 3/13824 470.0 0.157 0.298 0.130 0.000 0.000 0.000 3/13824 480.0 0.153 0.292 0.127 0.000 0.000 0.000 3/13824 490.0 0.150 0.286 0.125 0.000 0.000 0.000 3/13824 500.0 0.147 0.280 0.122 0.000 0.000 0.000 3/13824 510.0 0.144 0.275 0.120 0.000 0.000 0.000 3/13824 520.0 0.141 0.269 0.117 0.000 0.000 0.000 3/13824 530.0 0.139 0.264 0.115 0.000 0.000 0.000 3/13824 540.0 0.136 0.259 0.113 0.000 0.000 0.000 3/13824 550.0 0.134 0.254 0.111 0.000 0.000 0.000 3/13824 560.0 0.131 0.250 0.109 0.000 0.000 0.000 3/13824 570.0 0.129 0.246 0.107 0.000 0.000 0.000 3/13824 580.0 0.127 0.241 0.105 0.000 0.000 0.000 3/13824 590.0 0.125 0.237 0.103 0.000 0.000 0.000 3/13824 600.0 0.123 0.233 0.102 0.000 0.000 0.000 3/13824 610.0 0.121 0.229 0.100 0.000 0.000 0.000 3/13824 620.0 0.119 0.226 0.098 0.000 0.000 0.000 3/13824 630.0 0.117 0.222 0.097 0.000 0.000 0.000 3/13824 640.0 0.115 0.219 0.095 0.000 0.000 0.000 3/13824 650.0 0.113 0.215 0.094 0.000 0.000 0.000 3/13824 660.0 0.111 0.212 0.092 0.000 0.000 0.000 3/13824 670.0 0.110 0.209 0.091 0.000 0.000 0.000 3/13824 680.0 0.108 0.206 0.090 0.000 0.000 0.000 3/13824 690.0 0.107 0.203 0.088 0.000 0.000 0.000 3/13824 700.0 0.105 0.200 0.087 0.000 0.000 0.000 3/13824 710.0 0.104 0.197 0.086 0.000 0.000 0.000 3/13824 720.0 0.102 0.194 0.085 0.000 0.000 0.000 3/13824 730.0 0.101 0.192 0.084 0.000 0.000 0.000 3/13824 740.0 0.099 0.189 0.082 0.000 0.000 0.000 3/13824 750.0 0.098 0.186 0.081 0.000 0.000 0.000 3/13824 760.0 0.097 0.184 0.080 0.000 0.000 0.000 3/13824 770.0 0.095 0.182 0.079 0.000 0.000 0.000 3/13824 780.0 0.094 0.179 0.078 0.000 0.000 0.000 3/13824 790.0 0.093 0.177 0.077 0.000 0.000 0.000 3/13824 800.0 0.092 0.175 0.076 0.000 0.000 0.000 3/13824 810.0 0.091 0.173 0.075 0.000 0.000 0.000 3/13824 820.0 0.090 0.171 0.074 0.000 0.000 0.000 3/13824 830.0 0.089 0.168 0.073 0.000 0.000 0.000 3/13824 840.0 0.087 0.166 0.073 0.000 0.000 0.000 3/13824 850.0 0.086 0.164 0.072 0.000 0.000 0.000 3/13824 860.0 0.085 0.163 0.071 0.000 0.000 0.000 3/13824 870.0 0.084 0.161 0.070 0.000 0.000 0.000 3/13824 880.0 0.083 0.159 0.069 0.000 0.000 0.000 3/13824 890.0 0.083 0.157 0.068 0.000 0.000 0.000 3/13824 900.0 0.082 0.155 0.068 0.000 0.000 0.000 3/13824 910.0 0.081 0.154 0.067 0.000 0.000 0.000 3/13824 920.0 0.080 0.152 0.066 0.000 0.000 0.000 3/13824 930.0 0.079 0.150 0.066 0.000 0.000 0.000 3/13824 940.0 0.078 0.149 0.065 0.000 0.000 0.000 3/13824 950.0 0.077 0.147 0.064 0.000 0.000 0.000 3/13824 960.0 0.077 0.146 0.063 0.000 0.000 0.000 3/13824 970.0 0.076 0.144 0.063 0.000 0.000 0.000 3/13824 980.0 0.075 0.143 0.062 0.000 0.000 0.000 3/13824 990.0 0.074 0.141 0.062 0.000 0.000 0.000 3/13824 1000.0 0.073 0.140 0.061 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:31:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|