----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:04:34]------------------------- Compiled with OpenMP support (max 32 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.907676010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.270472740000000 Atomic positions (fractional): *1 O 0.77646914614325 0.25000000000000 0.00083574760797 15.999 2 O 0.22353085385675 0.75000000000000 0.99916425239203 15.999 3 O 0.72353085385675 0.75000000000000 0.50083574760797 15.999 4 O 0.27646914614325 0.25000000000000 0.49916425239203 15.999 *5 O 0.86512501661265 0.25000000000000 0.34405033915251 15.999 6 O 0.13487498338735 0.75000000000000 0.65594966084748 15.999 7 O 0.63487498338735 0.75000000000000 0.84405033915252 15.999 8 O 0.36512501661265 0.25000000000000 0.15594966084748 15.999 *9 O 0.05006017036386 0.25000000000000 0.91280743394234 15.999 10 O 0.94993982963614 0.75000000000000 0.08719256605766 15.999 11 O 0.44993982963614 0.75000000000000 0.41280743394234 15.999 12 O 0.55006017036386 0.25000000000000 0.58719256605766 15.999 *13 O 0.63930890437124 0.99834398332818 0.22423929140332 15.999 14 O 0.36069109562876 0.49834398332818 0.77576070859668 15.999 15 O 0.86069109562876 0.00165601667182 0.72423929140332 15.999 16 O 0.13930890437124 0.50165601667182 0.27576070859668 15.999 17 O 0.36069109562876 0.00165601667182 0.77576070859668 15.999 18 O 0.63930890437124 0.50165601667182 0.22423929140332 15.999 19 O 0.13930890437124 0.99834398332818 0.27576070859668 15.999 20 O 0.86069109562876 0.49834398332818 0.72423929140332 15.999 *21 P 0.74577627178118 0.25000000000000 0.21576369388080 30.974 22 P 0.25422372821882 0.75000000000000 0.78423630611920 30.974 23 P 0.75422372821882 0.75000000000000 0.71576369388080 30.974 24 P 0.24577627178118 0.25000000000000 0.28423630611920 30.974 *25 P 0.90035284787786 0.25000000000000 0.85271469058285 30.974 26 P 0.09964715212214 0.75000000000000 0.14728530941715 30.974 27 P 0.59964715212214 0.75000000000000 0.35271469058285 30.974 28 P 0.40035284787786 0.25000000000000 0.64728530941715 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.907676010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.270472740000000 Atomic positions (fractional): *1 O 0.77646914614325 0.25000000000000 0.00083574760797 15.999 > 1 2 O 0.22353085385675 0.75000000000000 0.99916425239203 15.999 > 2 3 O 0.72353085385675 0.75000000000000 0.50083574760797 15.999 > 3 4 O 0.27646914614325 0.25000000000000 0.49916425239203 15.999 > 4 *5 O 0.86512501661265 0.25000000000000 0.34405033915251 15.999 > 5 6 O 0.13487498338735 0.75000000000000 0.65594966084748 15.999 > 6 7 O 0.63487498338735 0.75000000000000 0.84405033915252 15.999 > 7 8 O 0.36512501661265 0.25000000000000 0.15594966084748 15.999 > 8 *9 O 0.05006017036386 0.25000000000000 0.91280743394234 15.999 > 9 10 O 0.94993982963614 0.75000000000000 0.08719256605766 15.999 > 10 11 O 0.44993982963614 0.75000000000000 0.41280743394234 15.999 > 11 12 O 0.55006017036386 0.25000000000000 0.58719256605766 15.999 > 12 *13 O 0.63930890437124 0.99834398332818 0.22423929140332 15.999 > 13 14 O 0.36069109562876 0.49834398332818 0.77576070859668 15.999 > 14 15 O 0.86069109562876 0.00165601667182 0.72423929140332 15.999 > 15 16 O 0.13930890437124 0.50165601667182 0.27576070859668 15.999 > 16 17 O 0.36069109562876 0.00165601667182 0.77576070859668 15.999 > 17 18 O 0.63930890437124 0.50165601667182 0.22423929140332 15.999 > 18 19 O 0.13930890437124 0.99834398332818 0.27576070859668 15.999 > 19 20 O 0.86069109562876 0.49834398332818 0.72423929140332 15.999 > 20 *21 P 0.74577627178118 0.25000000000000 0.21576369388080 30.974 > 21 22 P 0.25422372821882 0.75000000000000 0.78423630611920 30.974 > 22 23 P 0.75422372821882 0.75000000000000 0.71576369388080 30.974 > 23 24 P 0.24577627178118 0.25000000000000 0.28423630611920 30.974 > 24 *25 P 0.90035284787786 0.25000000000000 0.85271469058285 30.974 > 25 26 P 0.09964715212214 0.75000000000000 0.14728530941715 30.974 > 26 27 P 0.59964715212214 0.75000000000000 0.35271469058285 30.974 > 27 28 P 0.40035284787786 0.25000000000000 0.64728530941715 30.974 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.815352020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.540945480000000 Atomic positions (fractional): *1 O 0.77646914614325 0.12500000000000 0.00041787380398 15.999 > 1 2 O 0.77646914614325 0.62500000000000 0.00041787380398 15.999 > 1 3 O 0.77646914614325 0.12500000000000 0.50041787380398 15.999 > 1 4 O 0.77646914614325 0.62500000000000 0.50041787380398 15.999 > 1 5 O 0.22353085385675 0.37500000000000 0.49958212619602 15.999 > 2 6 O 0.22353085385675 0.87500000000000 0.49958212619602 15.999 > 2 7 O 0.22353085385675 0.37500000000000 0.99958212619602 15.999 > 2 8 O 0.22353085385675 0.87500000000000 0.99958212619602 15.999 > 2 9 O 0.72353085385675 0.37500000000000 0.25041787380398 15.999 > 3 10 O 0.72353085385675 0.87500000000000 0.25041787380398 15.999 > 3 11 O 0.72353085385675 0.37500000000000 0.75041787380398 15.999 > 3 12 O 0.72353085385675 0.87500000000000 0.75041787380398 15.999 > 3 13 O 0.27646914614325 0.12500000000000 0.24958212619602 15.999 > 4 14 O 0.27646914614325 0.62500000000000 0.24958212619602 15.999 > 4 15 O 0.27646914614325 0.12500000000000 0.74958212619602 15.999 > 4 16 O 0.27646914614325 0.62500000000000 0.74958212619602 15.999 > 4 *17 O 0.86512501661265 0.12500000000000 0.17202516957626 15.999 > 5 18 O 0.86512501661265 0.62500000000000 0.17202516957626 15.999 > 5 19 O 0.86512501661265 0.12500000000000 0.67202516957626 15.999 > 5 20 O 0.86512501661265 0.62500000000000 0.67202516957626 15.999 > 5 21 O 0.13487498338735 0.37500000000000 0.32797483042374 15.999 > 6 22 O 0.13487498338735 0.87500000000000 0.32797483042374 15.999 > 6 23 O 0.13487498338735 0.37500000000000 0.82797483042374 15.999 > 6 24 O 0.13487498338735 0.87500000000000 0.82797483042374 15.999 > 6 25 O 0.63487498338735 0.37500000000000 0.42202516957626 15.999 > 7 26 O 0.63487498338735 0.87500000000000 0.42202516957626 15.999 > 7 27 O 0.63487498338735 0.37500000000000 0.92202516957626 15.999 > 7 28 O 0.63487498338735 0.87500000000000 0.92202516957626 15.999 > 7 29 O 0.36512501661265 0.12500000000000 0.07797483042374 15.999 > 8 30 O 0.36512501661265 0.62500000000000 0.07797483042374 15.999 > 8 31 O 0.36512501661265 0.12500000000000 0.57797483042374 15.999 > 8 32 O 0.36512501661265 0.62500000000000 0.57797483042374 15.999 > 8 *33 O 0.05006017036386 0.12500000000000 0.45640371697117 15.999 > 9 34 O 0.05006017036386 0.62500000000000 0.45640371697117 15.999 > 9 35 O 0.05006017036386 0.12500000000000 0.95640371697117 15.999 > 9 36 O 0.05006017036386 0.62500000000000 0.95640371697117 15.999 > 9 37 O 0.94993982963614 0.37500000000000 0.04359628302883 15.999 > 10 38 O 0.94993982963614 0.87500000000000 0.04359628302883 15.999 > 10 39 O 0.94993982963614 0.37500000000000 0.54359628302883 15.999 > 10 40 O 0.94993982963614 0.87500000000000 0.54359628302883 15.999 > 10 41 O 0.44993982963614 0.37500000000000 0.20640371697117 15.999 > 11 42 O 0.44993982963614 0.87500000000000 0.20640371697117 15.999 > 11 43 O 0.44993982963614 0.37500000000000 0.70640371697117 15.999 > 11 44 O 0.44993982963614 0.87500000000000 0.70640371697117 15.999 > 11 45 O 0.55006017036386 0.12500000000000 0.29359628302883 15.999 > 12 46 O 0.55006017036386 0.62500000000000 0.29359628302883 15.999 > 12 47 O 0.55006017036386 0.12500000000000 0.79359628302883 15.999 > 12 48 O 0.55006017036386 0.62500000000000 0.79359628302883 15.999 > 12 *49 O 0.63930890437124 0.49917199166409 0.11211964570166 15.999 > 13 50 O 0.63930890437124 0.99917199166409 0.11211964570166 15.999 > 13 51 O 0.63930890437124 0.49917199166409 0.61211964570166 15.999 > 13 52 O 0.63930890437124 0.99917199166409 0.61211964570166 15.999 > 13 53 O 0.36069109562876 0.24917199166409 0.38788035429834 15.999 > 14 54 O 0.36069109562876 0.74917199166409 0.38788035429834 15.999 > 14 55 O 0.36069109562876 0.24917199166409 0.88788035429834 15.999 > 14 56 O 0.36069109562876 0.74917199166409 0.88788035429834 15.999 > 14 57 O 0.86069109562876 0.00082800833591 0.36211964570166 15.999 > 15 58 O 0.86069109562876 0.50082800833591 0.36211964570166 15.999 > 15 59 O 0.86069109562876 0.00082800833591 0.86211964570166 15.999 > 15 60 O 0.86069109562876 0.50082800833591 0.86211964570166 15.999 > 15 61 O 0.13930890437124 0.25082800833591 0.13788035429834 15.999 > 16 62 O 0.13930890437124 0.75082800833591 0.13788035429834 15.999 > 16 63 O 0.13930890437124 0.25082800833591 0.63788035429834 15.999 > 16 64 O 0.13930890437124 0.75082800833591 0.63788035429834 15.999 > 16 65 O 0.36069109562876 0.00082800833591 0.38788035429834 15.999 > 17 66 O 0.36069109562876 0.50082800833591 0.38788035429834 15.999 > 17 67 O 0.36069109562876 0.00082800833591 0.88788035429834 15.999 > 17 68 O 0.36069109562876 0.50082800833591 0.88788035429834 15.999 > 17 69 O 0.63930890437124 0.25082800833591 0.11211964570166 15.999 > 18 70 O 0.63930890437124 0.75082800833591 0.11211964570166 15.999 > 18 71 O 0.63930890437124 0.25082800833591 0.61211964570166 15.999 > 18 72 O 0.63930890437124 0.75082800833591 0.61211964570166 15.999 > 18 73 O 0.13930890437124 0.49917199166409 0.13788035429834 15.999 > 19 74 O 0.13930890437124 0.99917199166409 0.13788035429834 15.999 > 19 75 O 0.13930890437124 0.49917199166409 0.63788035429834 15.999 > 19 76 O 0.13930890437124 0.99917199166409 0.63788035429834 15.999 > 19 77 O 0.86069109562876 0.24917199166409 0.36211964570166 15.999 > 20 78 O 0.86069109562876 0.74917199166409 0.36211964570166 15.999 > 20 79 O 0.86069109562876 0.24917199166409 0.86211964570166 15.999 > 20 80 O 0.86069109562876 0.74917199166409 0.86211964570166 15.999 > 20 *81 P 0.74577627178118 0.12500000000000 0.10788184694040 30.974 > 21 82 P 0.74577627178118 0.62500000000000 0.10788184694040 30.974 > 21 83 P 0.74577627178118 0.12500000000000 0.60788184694040 30.974 > 21 84 P 0.74577627178118 0.62500000000000 0.60788184694040 30.974 > 21 85 P 0.25422372821882 0.37500000000000 0.39211815305960 30.974 > 22 86 P 0.25422372821882 0.87500000000000 0.39211815305960 30.974 > 22 87 P 0.25422372821882 0.37500000000000 0.89211815305960 30.974 > 22 88 P 0.25422372821882 0.87500000000000 0.89211815305960 30.974 > 22 89 P 0.75422372821882 0.37500000000000 0.35788184694040 30.974 > 23 90 P 0.75422372821882 0.87500000000000 0.35788184694040 30.974 > 23 91 P 0.75422372821882 0.37500000000000 0.85788184694040 30.974 > 23 92 P 0.75422372821882 0.87500000000000 0.85788184694040 30.974 > 23 93 P 0.24577627178118 0.12500000000000 0.14211815305960 30.974 > 24 94 P 0.24577627178118 0.62500000000000 0.14211815305960 30.974 > 24 95 P 0.24577627178118 0.12500000000000 0.64211815305960 30.974 > 24 96 P 0.24577627178118 0.62500000000000 0.64211815305960 30.974 > 24 *97 P 0.90035284787786 0.12500000000000 0.42635734529142 30.974 > 25 98 P 0.90035284787786 0.62500000000000 0.42635734529142 30.974 > 25 99 P 0.90035284787786 0.12500000000000 0.92635734529142 30.974 > 25 100 P 0.90035284787786 0.62500000000000 0.92635734529142 30.974 > 25 101 P 0.09964715212214 0.37500000000000 0.07364265470858 30.974 > 26 102 P 0.09964715212214 0.87500000000000 0.07364265470858 30.974 > 26 103 P 0.09964715212214 0.37500000000000 0.57364265470858 30.974 > 26 104 P 0.09964715212214 0.87500000000000 0.57364265470858 30.974 > 26 105 P 0.59964715212214 0.37500000000000 0.17635734529142 30.974 > 27 106 P 0.59964715212214 0.87500000000000 0.17635734529142 30.974 > 27 107 P 0.59964715212214 0.37500000000000 0.67635734529142 30.974 > 27 108 P 0.59964715212214 0.87500000000000 0.67635734529142 30.974 > 27 109 P 0.40035284787786 0.12500000000000 0.32364265470858 30.974 > 28 110 P 0.40035284787786 0.62500000000000 0.32364265470858 30.974 > 28 111 P 0.40035284787786 0.12500000000000 0.82364265470858 30.974 > 28 112 P 0.40035284787786 0.62500000000000 0.82364265470858 30.974 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6761663 0.0000000 0.0000000 0.0000000 2.7866886 0.0000000 0.0000000 0.0000000 2.6750282 -------------------------- Born effective charges -------------------------- 1 O -1.4034096 0.0000000 0.9098642 0.0000000 -0.9305761 0.0000000 1.1348810 0.0000000 -3.0196782 2 O -1.4034096 0.0000000 0.9098642 0.0000000 -0.9305761 0.0000000 1.1348810 0.0000000 -3.0196782 3 O -1.4034096 0.0000000 -0.9098642 0.0000000 -0.9305761 0.0000000 -1.1348810 0.0000000 -3.0196782 4 O -1.4034096 0.0000000 -0.9098642 0.0000000 -0.9305761 0.0000000 -1.1348810 0.0000000 -3.0196782 5 O -1.0843095 0.0000000 0.0245648 0.0000000 -1.0114085 0.0000000 0.0873500 0.0000000 -1.0415422 6 O -1.0843095 0.0000000 0.0245648 0.0000000 -1.0114085 0.0000000 0.0873500 0.0000000 -1.0415422 7 O -1.0843095 0.0000000 -0.0245648 0.0000000 -1.0114085 0.0000000 -0.0873500 0.0000000 -1.0415422 8 O -1.0843095 0.0000000 -0.0245648 0.0000000 -1.0114085 0.0000000 -0.0873500 0.0000000 -1.0415422 9 O -1.4942154 0.0000000 -0.2947832 0.0000000 -1.2559550 0.0000000 -0.0283415 0.0000000 -1.0211955 10 O -1.4942154 0.0000000 -0.2947832 0.0000000 -1.2559550 0.0000000 -0.0283415 0.0000000 -1.0211955 11 O -1.4942154 0.0000000 0.2947832 0.0000000 -1.2559550 0.0000000 0.0283415 0.0000000 -1.0211955 12 O -1.4942154 0.0000000 0.2947832 0.0000000 -1.2559550 0.0000000 0.0283415 0.0000000 -1.0211955 13 O -1.3859414 -0.8199971 0.3781245 -1.0726839 -2.7172346 0.7371537 0.4512793 0.7972924 -1.2241970 14 O -1.3859414 0.8199971 0.3781245 1.0726839 -2.7172346 -0.7371537 0.4512793 -0.7972924 -1.2241970 15 O -1.3859414 -0.8199971 -0.3781245 -1.0726839 -2.7172346 -0.7371537 -0.4512793 -0.7972924 -1.2241970 16 O -1.3859414 0.8199971 -0.3781245 1.0726839 -2.7172346 0.7371537 -0.4512793 0.7972924 -1.2241970 17 O -1.3859414 -0.8199971 0.3781245 -1.0726839 -2.7172346 0.7371537 0.4512793 0.7972924 -1.2241970 18 O -1.3859414 0.8199971 0.3781245 1.0726839 -2.7172346 -0.7371537 0.4512793 -0.7972924 -1.2241970 19 O -1.3859414 -0.8199971 -0.3781245 -1.0726839 -2.7172346 -0.7371537 -0.4512793 -0.7972924 -1.2241970 20 O -1.3859414 0.8199971 -0.3781245 1.0726839 -2.7172346 0.7371537 -0.4512793 0.7972924 -1.2241970 21 P 3.2889668 0.0000000 -0.7310962 0.0000000 4.2165628 0.0000000 -0.9275504 0.0000000 3.7434484 22 P 3.2889668 0.0000000 -0.7310962 0.0000000 4.2165628 0.0000000 -0.9275504 0.0000000 3.7434484 23 P 3.2889668 0.0000000 0.7310962 0.0000000 4.2165628 0.0000000 0.9275504 0.0000000 3.7434484 24 P 3.2889668 0.0000000 0.7310962 0.0000000 4.2165628 0.0000000 0.9275504 0.0000000 3.7434484 25 P 3.4648504 0.0000000 0.6776912 0.0000000 4.4158459 0.0000000 -0.5183199 0.0000000 3.7873614 26 P 3.4648504 0.0000000 0.6776912 0.0000000 4.4158459 0.0000000 -0.5183199 0.0000000 3.7873614 27 P 3.4648504 0.0000000 -0.6776912 0.0000000 4.4158459 0.0000000 0.5183199 0.0000000 3.7873614 28 P 3.4648504 0.0000000 -0.6776912 0.0000000 4.4158459 0.0000000 0.5183199 0.0000000 3.7873614 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.483 Solver_block: 200 / 480 - Time: 0.449 Solver_block: 300 / 480 - Time: 0.446 Solver_block: 400 / 480 - Time: 0.445 Solver_block: 480 / 480 - Time: 0.395 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.259 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1919 Number of blocks in projector: 1919 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 281 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 281 Use standard eigh solver. Tree of FC basis block matrices: - (1919, 1885), data: False |-- (281, 275), data: True |-- (281, 275), data: True |-- (281, 275), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), 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 2026-01-07 19:05:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:05:00]------------------------- Compiled with OpenMP support (max 32 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.907676010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.270472740000000 Atomic positions (fractional): 1 O 0.77646914614325 0.25000000000000 0.00083574760797 15.999 2 O 0.22353085385675 0.75000000000000 0.99916425239203 15.999 3 O 0.72353085385675 0.75000000000000 0.50083574760797 15.999 4 O 0.27646914614325 0.25000000000000 0.49916425239203 15.999 5 O 0.86512501661265 0.25000000000000 0.34405033915251 15.999 6 O 0.13487498338735 0.75000000000000 0.65594966084748 15.999 7 O 0.63487498338735 0.75000000000000 0.84405033915252 15.999 8 O 0.36512501661265 0.25000000000000 0.15594966084748 15.999 9 O 0.05006017036386 0.25000000000000 0.91280743394234 15.999 10 O 0.94993982963614 0.75000000000000 0.08719256605766 15.999 11 O 0.44993982963614 0.75000000000000 0.41280743394234 15.999 12 O 0.55006017036386 0.25000000000000 0.58719256605766 15.999 13 O 0.63930890437124 0.99834398332818 0.22423929140332 15.999 14 O 0.36069109562876 0.49834398332818 0.77576070859668 15.999 15 O 0.86069109562876 0.00165601667182 0.72423929140332 15.999 16 O 0.13930890437124 0.50165601667182 0.27576070859668 15.999 17 O 0.36069109562876 0.00165601667182 0.77576070859668 15.999 18 O 0.63930890437124 0.50165601667182 0.22423929140332 15.999 19 O 0.13930890437124 0.99834398332818 0.27576070859668 15.999 20 O 0.86069109562876 0.49834398332818 0.72423929140332 15.999 21 P 0.74577627178118 0.25000000000000 0.21576369388080 30.974 22 P 0.25422372821882 0.75000000000000 0.78423630611920 30.974 23 P 0.75422372821882 0.75000000000000 0.71576369388080 30.974 24 P 0.24577627178118 0.25000000000000 0.28423630611920 30.974 25 P 0.90035284787786 0.25000000000000 0.85271469058285 30.974 26 P 0.09964715212214 0.75000000000000 0.14728530941715 30.974 27 P 0.59964715212214 0.75000000000000 0.35271469058285 30.974 28 P 0.40035284787786 0.25000000000000 0.64728530941715 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.815352020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.540945480000000 Atomic positions (fractional): 1 O 0.77646914614325 0.12500000000000 0.00041787380398 15.999 > 1 2 O 0.77646914614325 0.62500000000000 0.00041787380398 15.999 > 1 3 O 0.77646914614325 0.12500000000000 0.50041787380398 15.999 > 1 4 O 0.77646914614325 0.62500000000000 0.50041787380398 15.999 > 1 5 O 0.22353085385675 0.37500000000000 0.49958212619602 15.999 > 5 6 O 0.22353085385675 0.87500000000000 0.49958212619602 15.999 > 5 7 O 0.22353085385675 0.37500000000000 0.99958212619602 15.999 > 5 8 O 0.22353085385675 0.87500000000000 0.99958212619602 15.999 > 5 9 O 0.72353085385675 0.37500000000000 0.25041787380398 15.999 > 9 10 O 0.72353085385675 0.87500000000000 0.25041787380398 15.999 > 9 11 O 0.72353085385675 0.37500000000000 0.75041787380398 15.999 > 9 12 O 0.72353085385675 0.87500000000000 0.75041787380398 15.999 > 9 13 O 0.27646914614325 0.12500000000000 0.24958212619602 15.999 > 13 14 O 0.27646914614325 0.62500000000000 0.24958212619602 15.999 > 13 15 O 0.27646914614325 0.12500000000000 0.74958212619602 15.999 > 13 16 O 0.27646914614325 0.62500000000000 0.74958212619602 15.999 > 13 17 O 0.86512501661265 0.12500000000000 0.17202516957626 15.999 > 17 18 O 0.86512501661265 0.62500000000000 0.17202516957626 15.999 > 17 19 O 0.86512501661265 0.12500000000000 0.67202516957626 15.999 > 17 20 O 0.86512501661265 0.62500000000000 0.67202516957626 15.999 > 17 21 O 0.13487498338735 0.37500000000000 0.32797483042374 15.999 > 21 22 O 0.13487498338735 0.87500000000000 0.32797483042374 15.999 > 21 23 O 0.13487498338735 0.37500000000000 0.82797483042374 15.999 > 21 24 O 0.13487498338735 0.87500000000000 0.82797483042374 15.999 > 21 25 O 0.63487498338735 0.37500000000000 0.42202516957626 15.999 > 25 26 O 0.63487498338735 0.87500000000000 0.42202516957626 15.999 > 25 27 O 0.63487498338735 0.37500000000000 0.92202516957626 15.999 > 25 28 O 0.63487498338735 0.87500000000000 0.92202516957626 15.999 > 25 29 O 0.36512501661265 0.12500000000000 0.07797483042374 15.999 > 29 30 O 0.36512501661265 0.62500000000000 0.07797483042374 15.999 > 29 31 O 0.36512501661265 0.12500000000000 0.57797483042374 15.999 > 29 32 O 0.36512501661265 0.62500000000000 0.57797483042374 15.999 > 29 33 O 0.05006017036386 0.12500000000000 0.45640371697117 15.999 > 33 34 O 0.05006017036386 0.62500000000000 0.45640371697117 15.999 > 33 35 O 0.05006017036386 0.12500000000000 0.95640371697117 15.999 > 33 36 O 0.05006017036386 0.62500000000000 0.95640371697117 15.999 > 33 37 O 0.94993982963614 0.37500000000000 0.04359628302883 15.999 > 37 38 O 0.94993982963614 0.87500000000000 0.04359628302883 15.999 > 37 39 O 0.94993982963614 0.37500000000000 0.54359628302883 15.999 > 37 40 O 0.94993982963614 0.87500000000000 0.54359628302883 15.999 > 37 41 O 0.44993982963614 0.37500000000000 0.20640371697117 15.999 > 41 42 O 0.44993982963614 0.87500000000000 0.20640371697117 15.999 > 41 43 O 0.44993982963614 0.37500000000000 0.70640371697117 15.999 > 41 44 O 0.44993982963614 0.87500000000000 0.70640371697117 15.999 > 41 45 O 0.55006017036386 0.12500000000000 0.29359628302883 15.999 > 45 46 O 0.55006017036386 0.62500000000000 0.29359628302883 15.999 > 45 47 O 0.55006017036386 0.12500000000000 0.79359628302883 15.999 > 45 48 O 0.55006017036386 0.62500000000000 0.79359628302883 15.999 > 45 49 O 0.63930890437124 0.49917199166409 0.11211964570166 15.999 > 49 50 O 0.63930890437124 0.99917199166409 0.11211964570166 15.999 > 49 51 O 0.63930890437124 0.49917199166409 0.61211964570166 15.999 > 49 52 O 0.63930890437124 0.99917199166409 0.61211964570166 15.999 > 49 53 O 0.36069109562876 0.24917199166409 0.38788035429834 15.999 > 53 54 O 0.36069109562876 0.74917199166409 0.38788035429834 15.999 > 53 55 O 0.36069109562876 0.24917199166409 0.88788035429834 15.999 > 53 56 O 0.36069109562876 0.74917199166409 0.88788035429834 15.999 > 53 57 O 0.86069109562876 0.00082800833591 0.36211964570166 15.999 > 57 58 O 0.86069109562876 0.50082800833591 0.36211964570166 15.999 > 57 59 O 0.86069109562876 0.00082800833591 0.86211964570166 15.999 > 57 60 O 0.86069109562876 0.50082800833591 0.86211964570166 15.999 > 57 61 O 0.13930890437124 0.25082800833591 0.13788035429834 15.999 > 61 62 O 0.13930890437124 0.75082800833591 0.13788035429834 15.999 > 61 63 O 0.13930890437124 0.25082800833591 0.63788035429834 15.999 > 61 64 O 0.13930890437124 0.75082800833591 0.63788035429834 15.999 > 61 65 O 0.36069109562876 0.00082800833591 0.38788035429834 15.999 > 65 66 O 0.36069109562876 0.50082800833591 0.38788035429834 15.999 > 65 67 O 0.36069109562876 0.00082800833591 0.88788035429834 15.999 > 65 68 O 0.36069109562876 0.50082800833591 0.88788035429834 15.999 > 65 69 O 0.63930890437124 0.25082800833591 0.11211964570166 15.999 > 69 70 O 0.63930890437124 0.75082800833591 0.11211964570166 15.999 > 69 71 O 0.63930890437124 0.25082800833591 0.61211964570166 15.999 > 69 72 O 0.63930890437124 0.75082800833591 0.61211964570166 15.999 > 69 73 O 0.13930890437124 0.49917199166409 0.13788035429834 15.999 > 73 74 O 0.13930890437124 0.99917199166409 0.13788035429834 15.999 > 73 75 O 0.13930890437124 0.49917199166409 0.63788035429834 15.999 > 73 76 O 0.13930890437124 0.99917199166409 0.63788035429834 15.999 > 73 77 O 0.86069109562876 0.24917199166409 0.36211964570166 15.999 > 77 78 O 0.86069109562876 0.74917199166409 0.36211964570166 15.999 > 77 79 O 0.86069109562876 0.24917199166409 0.86211964570166 15.999 > 77 80 O 0.86069109562876 0.74917199166409 0.86211964570166 15.999 > 77 81 P 0.74577627178118 0.12500000000000 0.10788184694040 30.974 > 81 82 P 0.74577627178118 0.62500000000000 0.10788184694040 30.974 > 81 83 P 0.74577627178118 0.12500000000000 0.60788184694040 30.974 > 81 84 P 0.74577627178118 0.62500000000000 0.60788184694040 30.974 > 81 85 P 0.25422372821882 0.37500000000000 0.39211815305960 30.974 > 85 86 P 0.25422372821882 0.87500000000000 0.39211815305960 30.974 > 85 87 P 0.25422372821882 0.37500000000000 0.89211815305960 30.974 > 85 88 P 0.25422372821882 0.87500000000000 0.89211815305960 30.974 > 85 89 P 0.75422372821882 0.37500000000000 0.35788184694040 30.974 > 89 90 P 0.75422372821882 0.87500000000000 0.35788184694040 30.974 > 89 91 P 0.75422372821882 0.37500000000000 0.85788184694040 30.974 > 89 92 P 0.75422372821882 0.87500000000000 0.85788184694040 30.974 > 89 93 P 0.24577627178118 0.12500000000000 0.14211815305960 30.974 > 93 94 P 0.24577627178118 0.62500000000000 0.14211815305960 30.974 > 93 95 P 0.24577627178118 0.12500000000000 0.64211815305960 30.974 > 93 96 P 0.24577627178118 0.62500000000000 0.64211815305960 30.974 > 93 97 P 0.90035284787786 0.12500000000000 0.42635734529142 30.974 > 97 98 P 0.90035284787786 0.62500000000000 0.42635734529142 30.974 > 97 99 P 0.90035284787786 0.12500000000000 0.92635734529142 30.974 > 97 100 P 0.90035284787786 0.62500000000000 0.92635734529142 30.974 > 97 101 P 0.09964715212214 0.37500000000000 0.07364265470858 30.974 > 101 102 P 0.09964715212214 0.87500000000000 0.07364265470858 30.974 > 101 103 P 0.09964715212214 0.37500000000000 0.57364265470858 30.974 > 101 104 P 0.09964715212214 0.87500000000000 0.57364265470858 30.974 > 101 105 P 0.59964715212214 0.37500000000000 0.17635734529142 30.974 > 105 106 P 0.59964715212214 0.87500000000000 0.17635734529142 30.974 > 105 107 P 0.59964715212214 0.37500000000000 0.67635734529142 30.974 > 105 108 P 0.59964715212214 0.87500000000000 0.67635734529142 30.974 > 105 109 P 0.40035284787786 0.12500000000000 0.32364265470858 30.974 > 109 110 P 0.40035284787786 0.62500000000000 0.32364265470858 30.974 > 109 111 P 0.40035284787786 0.12500000000000 0.82364265470858 30.974 > 109 112 P 0.40035284787786 0.62500000000000 0.82364265470858 30.974 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6761663 0.0000000 0.0000000 0.0000000 2.7866886 0.0000000 0.0000000 0.0000000 2.6750282 -------------------------- Born effective charges -------------------------- 1 O -1.4034096 0.0000000 0.9098642 0.0000000 -0.9305761 0.0000000 1.1348810 0.0000000 -3.0196782 2 O -1.4034096 0.0000000 0.9098642 0.0000000 -0.9305761 0.0000000 1.1348810 0.0000000 -3.0196782 3 O -1.4034096 0.0000000 -0.9098642 0.0000000 -0.9305761 0.0000000 -1.1348810 0.0000000 -3.0196782 4 O -1.4034096 0.0000000 -0.9098642 0.0000000 -0.9305761 0.0000000 -1.1348810 0.0000000 -3.0196782 5 O -1.0843095 0.0000000 0.0245648 0.0000000 -1.0114085 0.0000000 0.0873500 0.0000000 -1.0415422 6 O -1.0843095 0.0000000 0.0245648 0.0000000 -1.0114085 0.0000000 0.0873500 0.0000000 -1.0415422 7 O -1.0843095 0.0000000 -0.0245648 0.0000000 -1.0114085 0.0000000 -0.0873500 0.0000000 -1.0415422 8 O -1.0843095 0.0000000 -0.0245648 0.0000000 -1.0114085 0.0000000 -0.0873500 0.0000000 -1.0415422 9 O -1.4942154 0.0000000 -0.2947832 0.0000000 -1.2559550 0.0000000 -0.0283415 0.0000000 -1.0211955 10 O -1.4942154 0.0000000 -0.2947832 0.0000000 -1.2559550 0.0000000 -0.0283415 0.0000000 -1.0211955 11 O -1.4942154 0.0000000 0.2947832 0.0000000 -1.2559550 0.0000000 0.0283415 0.0000000 -1.0211955 12 O -1.4942154 0.0000000 0.2947832 0.0000000 -1.2559550 0.0000000 0.0283415 0.0000000 -1.0211955 13 O -1.3859414 -0.8199971 0.3781245 -1.0726839 -2.7172346 0.7371537 0.4512793 0.7972924 -1.2241970 14 O -1.3859414 0.8199971 0.3781245 1.0726839 -2.7172346 -0.7371537 0.4512793 -0.7972924 -1.2241970 15 O -1.3859414 -0.8199971 -0.3781245 -1.0726839 -2.7172346 -0.7371537 -0.4512793 -0.7972924 -1.2241970 16 O -1.3859414 0.8199971 -0.3781245 1.0726839 -2.7172346 0.7371537 -0.4512793 0.7972924 -1.2241970 17 O -1.3859414 -0.8199971 0.3781245 -1.0726839 -2.7172346 0.7371537 0.4512793 0.7972924 -1.2241970 18 O -1.3859414 0.8199971 0.3781245 1.0726839 -2.7172346 -0.7371537 0.4512793 -0.7972924 -1.2241970 19 O -1.3859414 -0.8199971 -0.3781245 -1.0726839 -2.7172346 -0.7371537 -0.4512793 -0.7972924 -1.2241970 20 O -1.3859414 0.8199971 -0.3781245 1.0726839 -2.7172346 0.7371537 -0.4512793 0.7972924 -1.2241970 21 P 3.2889668 0.0000000 -0.7310962 0.0000000 4.2165628 0.0000000 -0.9275504 0.0000000 3.7434484 22 P 3.2889668 0.0000000 -0.7310962 0.0000000 4.2165628 0.0000000 -0.9275504 0.0000000 3.7434484 23 P 3.2889668 0.0000000 0.7310962 0.0000000 4.2165628 0.0000000 0.9275504 0.0000000 3.7434484 24 P 3.2889668 0.0000000 0.7310962 0.0000000 4.2165628 0.0000000 0.9275504 0.0000000 3.7434484 25 P 3.4648504 0.0000000 0.6776912 0.0000000 4.4158459 0.0000000 -0.5183199 0.0000000 3.7873614 26 P 3.4648504 0.0000000 0.6776912 0.0000000 4.4158459 0.0000000 -0.5183199 0.0000000 3.7873614 27 P 3.4648504 0.0000000 -0.6776912 0.0000000 4.4158459 0.0000000 0.5183199 0.0000000 3.7873614 28 P 3.4648504 0.0000000 -0.6776912 0.0000000 4.4158459 0.0000000 0.5183199 0.0000000 3.7873614 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (xxx) 0.00000006 (xxx) 0.00000006 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (xz) -0.00000003 (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 2026-01-07 19:05:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:05:26]------------------------- Compiled with OpenMP support (max 32 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.907676010000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.270472740000000 Atomic positions (fractional): 1 O 0.77646914614325 0.25000000000000 0.00083574760797 15.999 2 O 0.22353085385675 0.75000000000000 0.99916425239203 15.999 3 O 0.72353085385675 0.75000000000000 0.50083574760797 15.999 4 O 0.27646914614325 0.25000000000000 0.49916425239203 15.999 5 O 0.86512501661265 0.25000000000000 0.34405033915251 15.999 6 O 0.13487498338735 0.75000000000000 0.65594966084748 15.999 7 O 0.63487498338735 0.75000000000000 0.84405033915252 15.999 8 O 0.36512501661265 0.25000000000000 0.15594966084748 15.999 9 O 0.05006017036386 0.25000000000000 0.91280743394234 15.999 10 O 0.94993982963614 0.75000000000000 0.08719256605766 15.999 11 O 0.44993982963614 0.75000000000000 0.41280743394234 15.999 12 O 0.55006017036386 0.25000000000000 0.58719256605766 15.999 13 O 0.63930890437124 0.99834398332818 0.22423929140332 15.999 14 O 0.36069109562876 0.49834398332818 0.77576070859668 15.999 15 O 0.86069109562876 0.00165601667182 0.72423929140332 15.999 16 O 0.13930890437124 0.50165601667182 0.27576070859668 15.999 17 O 0.36069109562876 0.00165601667182 0.77576070859668 15.999 18 O 0.63930890437124 0.50165601667182 0.22423929140332 15.999 19 O 0.13930890437124 0.99834398332818 0.27576070859668 15.999 20 O 0.86069109562876 0.49834398332818 0.72423929140332 15.999 21 P 0.74577627178118 0.25000000000000 0.21576369388080 30.974 22 P 0.25422372821882 0.75000000000000 0.78423630611920 30.974 23 P 0.75422372821882 0.75000000000000 0.71576369388080 30.974 24 P 0.24577627178118 0.25000000000000 0.28423630611920 30.974 25 P 0.90035284787786 0.25000000000000 0.85271469058285 30.974 26 P 0.09964715212214 0.75000000000000 0.14728530941715 30.974 27 P 0.59964715212214 0.75000000000000 0.35271469058285 30.974 28 P 0.40035284787786 0.25000000000000 0.64728530941715 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.326431989999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.815352020000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.540945480000000 Atomic positions (fractional): 1 O 0.77646914614325 0.12500000000000 0.00041787380398 15.999 > 1 2 O 0.77646914614325 0.62500000000000 0.00041787380398 15.999 > 1 3 O 0.77646914614325 0.12500000000000 0.50041787380398 15.999 > 1 4 O 0.77646914614325 0.62500000000000 0.50041787380398 15.999 > 1 5 O 0.22353085385675 0.37500000000000 0.49958212619602 15.999 > 5 6 O 0.22353085385675 0.87500000000000 0.49958212619602 15.999 > 5 7 O 0.22353085385675 0.37500000000000 0.99958212619602 15.999 > 5 8 O 0.22353085385675 0.87500000000000 0.99958212619602 15.999 > 5 9 O 0.72353085385675 0.37500000000000 0.25041787380398 15.999 > 9 10 O 0.72353085385675 0.87500000000000 0.25041787380398 15.999 > 9 11 O 0.72353085385675 0.37500000000000 0.75041787380398 15.999 > 9 12 O 0.72353085385675 0.87500000000000 0.75041787380398 15.999 > 9 13 O 0.27646914614325 0.12500000000000 0.24958212619602 15.999 > 13 14 O 0.27646914614325 0.62500000000000 0.24958212619602 15.999 > 13 15 O 0.27646914614325 0.12500000000000 0.74958212619602 15.999 > 13 16 O 0.27646914614325 0.62500000000000 0.74958212619602 15.999 > 13 17 O 0.86512501661265 0.12500000000000 0.17202516957626 15.999 > 17 18 O 0.86512501661265 0.62500000000000 0.17202516957626 15.999 > 17 19 O 0.86512501661265 0.12500000000000 0.67202516957626 15.999 > 17 20 O 0.86512501661265 0.62500000000000 0.67202516957626 15.999 > 17 21 O 0.13487498338735 0.37500000000000 0.32797483042374 15.999 > 21 22 O 0.13487498338735 0.87500000000000 0.32797483042374 15.999 > 21 23 O 0.13487498338735 0.37500000000000 0.82797483042374 15.999 > 21 24 O 0.13487498338735 0.87500000000000 0.82797483042374 15.999 > 21 25 O 0.63487498338735 0.37500000000000 0.42202516957626 15.999 > 25 26 O 0.63487498338735 0.87500000000000 0.42202516957626 15.999 > 25 27 O 0.63487498338735 0.37500000000000 0.92202516957626 15.999 > 25 28 O 0.63487498338735 0.87500000000000 0.92202516957626 15.999 > 25 29 O 0.36512501661265 0.12500000000000 0.07797483042374 15.999 > 29 30 O 0.36512501661265 0.62500000000000 0.07797483042374 15.999 > 29 31 O 0.36512501661265 0.12500000000000 0.57797483042374 15.999 > 29 32 O 0.36512501661265 0.62500000000000 0.57797483042374 15.999 > 29 33 O 0.05006017036386 0.12500000000000 0.45640371697117 15.999 > 33 34 O 0.05006017036386 0.62500000000000 0.45640371697117 15.999 > 33 35 O 0.05006017036386 0.12500000000000 0.95640371697117 15.999 > 33 36 O 0.05006017036386 0.62500000000000 0.95640371697117 15.999 > 33 37 O 0.94993982963614 0.37500000000000 0.04359628302883 15.999 > 37 38 O 0.94993982963614 0.87500000000000 0.04359628302883 15.999 > 37 39 O 0.94993982963614 0.37500000000000 0.54359628302883 15.999 > 37 40 O 0.94993982963614 0.87500000000000 0.54359628302883 15.999 > 37 41 O 0.44993982963614 0.37500000000000 0.20640371697117 15.999 > 41 42 O 0.44993982963614 0.87500000000000 0.20640371697117 15.999 > 41 43 O 0.44993982963614 0.37500000000000 0.70640371697117 15.999 > 41 44 O 0.44993982963614 0.87500000000000 0.70640371697117 15.999 > 41 45 O 0.55006017036386 0.12500000000000 0.29359628302883 15.999 > 45 46 O 0.55006017036386 0.62500000000000 0.29359628302883 15.999 > 45 47 O 0.55006017036386 0.12500000000000 0.79359628302883 15.999 > 45 48 O 0.55006017036386 0.62500000000000 0.79359628302883 15.999 > 45 49 O 0.63930890437124 0.49917199166409 0.11211964570166 15.999 > 49 50 O 0.63930890437124 0.99917199166409 0.11211964570166 15.999 > 49 51 O 0.63930890437124 0.49917199166409 0.61211964570166 15.999 > 49 52 O 0.63930890437124 0.99917199166409 0.61211964570166 15.999 > 49 53 O 0.36069109562876 0.24917199166409 0.38788035429834 15.999 > 53 54 O 0.36069109562876 0.74917199166409 0.38788035429834 15.999 > 53 55 O 0.36069109562876 0.24917199166409 0.88788035429834 15.999 > 53 56 O 0.36069109562876 0.74917199166409 0.88788035429834 15.999 > 53 57 O 0.86069109562876 0.00082800833591 0.36211964570166 15.999 > 57 58 O 0.86069109562876 0.50082800833591 0.36211964570166 15.999 > 57 59 O 0.86069109562876 0.00082800833591 0.86211964570166 15.999 > 57 60 O 0.86069109562876 0.50082800833591 0.86211964570166 15.999 > 57 61 O 0.13930890437124 0.25082800833591 0.13788035429834 15.999 > 61 62 O 0.13930890437124 0.75082800833591 0.13788035429834 15.999 > 61 63 O 0.13930890437124 0.25082800833591 0.63788035429834 15.999 > 61 64 O 0.13930890437124 0.75082800833591 0.63788035429834 15.999 > 61 65 O 0.36069109562876 0.00082800833591 0.38788035429834 15.999 > 65 66 O 0.36069109562876 0.50082800833591 0.38788035429834 15.999 > 65 67 O 0.36069109562876 0.00082800833591 0.88788035429834 15.999 > 65 68 O 0.36069109562876 0.50082800833591 0.88788035429834 15.999 > 65 69 O 0.63930890437124 0.25082800833591 0.11211964570166 15.999 > 69 70 O 0.63930890437124 0.75082800833591 0.11211964570166 15.999 > 69 71 O 0.63930890437124 0.25082800833591 0.61211964570166 15.999 > 69 72 O 0.63930890437124 0.75082800833591 0.61211964570166 15.999 > 69 73 O 0.13930890437124 0.49917199166409 0.13788035429834 15.999 > 73 74 O 0.13930890437124 0.99917199166409 0.13788035429834 15.999 > 73 75 O 0.13930890437124 0.49917199166409 0.63788035429834 15.999 > 73 76 O 0.13930890437124 0.99917199166409 0.63788035429834 15.999 > 73 77 O 0.86069109562876 0.24917199166409 0.36211964570166 15.999 > 77 78 O 0.86069109562876 0.74917199166409 0.36211964570166 15.999 > 77 79 O 0.86069109562876 0.24917199166409 0.86211964570166 15.999 > 77 80 O 0.86069109562876 0.74917199166409 0.86211964570166 15.999 > 77 81 P 0.74577627178118 0.12500000000000 0.10788184694040 30.974 > 81 82 P 0.74577627178118 0.62500000000000 0.10788184694040 30.974 > 81 83 P 0.74577627178118 0.12500000000000 0.60788184694040 30.974 > 81 84 P 0.74577627178118 0.62500000000000 0.60788184694040 30.974 > 81 85 P 0.25422372821882 0.37500000000000 0.39211815305960 30.974 > 85 86 P 0.25422372821882 0.87500000000000 0.39211815305960 30.974 > 85 87 P 0.25422372821882 0.37500000000000 0.89211815305960 30.974 > 85 88 P 0.25422372821882 0.87500000000000 0.89211815305960 30.974 > 85 89 P 0.75422372821882 0.37500000000000 0.35788184694040 30.974 > 89 90 P 0.75422372821882 0.87500000000000 0.35788184694040 30.974 > 89 91 P 0.75422372821882 0.37500000000000 0.85788184694040 30.974 > 89 92 P 0.75422372821882 0.87500000000000 0.85788184694040 30.974 > 89 93 P 0.24577627178118 0.12500000000000 0.14211815305960 30.974 > 93 94 P 0.24577627178118 0.62500000000000 0.14211815305960 30.974 > 93 95 P 0.24577627178118 0.12500000000000 0.64211815305960 30.974 > 93 96 P 0.24577627178118 0.62500000000000 0.64211815305960 30.974 > 93 97 P 0.90035284787786 0.12500000000000 0.42635734529142 30.974 > 97 98 P 0.90035284787786 0.62500000000000 0.42635734529142 30.974 > 97 99 P 0.90035284787786 0.12500000000000 0.92635734529142 30.974 > 97 100 P 0.90035284787786 0.62500000000000 0.92635734529142 30.974 > 97 101 P 0.09964715212214 0.37500000000000 0.07364265470858 30.974 > 101 102 P 0.09964715212214 0.87500000000000 0.07364265470858 30.974 > 101 103 P 0.09964715212214 0.37500000000000 0.57364265470858 30.974 > 101 104 P 0.09964715212214 0.87500000000000 0.57364265470858 30.974 > 101 105 P 0.59964715212214 0.37500000000000 0.17635734529142 30.974 > 105 106 P 0.59964715212214 0.87500000000000 0.17635734529142 30.974 > 105 107 P 0.59964715212214 0.37500000000000 0.67635734529142 30.974 > 105 108 P 0.59964715212214 0.87500000000000 0.67635734529142 30.974 > 105 109 P 0.40035284787786 0.12500000000000 0.32364265470858 30.974 > 109 110 P 0.40035284787786 0.62500000000000 0.32364265470858 30.974 > 109 111 P 0.40035284787786 0.12500000000000 0.82364265470858 30.974 > 109 112 P 0.40035284787786 0.62500000000000 0.82364265470858 30.974 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6761663 0.0000000 0.0000000 0.0000000 2.7866886 0.0000000 0.0000000 0.0000000 2.6750282 -------------------------- Born effective charges -------------------------- 1 O -1.4034096 0.0000000 0.9098642 0.0000000 -0.9305761 0.0000000 1.1348810 0.0000000 -3.0196782 2 O -1.4034096 0.0000000 0.9098642 0.0000000 -0.9305761 0.0000000 1.1348810 0.0000000 -3.0196782 3 O -1.4034096 0.0000000 -0.9098642 0.0000000 -0.9305761 0.0000000 -1.1348810 0.0000000 -3.0196782 4 O -1.4034096 0.0000000 -0.9098642 0.0000000 -0.9305761 0.0000000 -1.1348810 0.0000000 -3.0196782 5 O -1.0843095 0.0000000 0.0245648 0.0000000 -1.0114085 0.0000000 0.0873500 0.0000000 -1.0415422 6 O -1.0843095 0.0000000 0.0245648 0.0000000 -1.0114085 0.0000000 0.0873500 0.0000000 -1.0415422 7 O -1.0843095 0.0000000 -0.0245648 0.0000000 -1.0114085 0.0000000 -0.0873500 0.0000000 -1.0415422 8 O -1.0843095 0.0000000 -0.0245648 0.0000000 -1.0114085 0.0000000 -0.0873500 0.0000000 -1.0415422 9 O -1.4942154 0.0000000 -0.2947832 0.0000000 -1.2559550 0.0000000 -0.0283415 0.0000000 -1.0211955 10 O -1.4942154 0.0000000 -0.2947832 0.0000000 -1.2559550 0.0000000 -0.0283415 0.0000000 -1.0211955 11 O -1.4942154 0.0000000 0.2947832 0.0000000 -1.2559550 0.0000000 0.0283415 0.0000000 -1.0211955 12 O -1.4942154 0.0000000 0.2947832 0.0000000 -1.2559550 0.0000000 0.0283415 0.0000000 -1.0211955 13 O -1.3859414 -0.8199971 0.3781245 -1.0726839 -2.7172346 0.7371537 0.4512793 0.7972924 -1.2241970 14 O -1.3859414 0.8199971 0.3781245 1.0726839 -2.7172346 -0.7371537 0.4512793 -0.7972924 -1.2241970 15 O -1.3859414 -0.8199971 -0.3781245 -1.0726839 -2.7172346 -0.7371537 -0.4512793 -0.7972924 -1.2241970 16 O -1.3859414 0.8199971 -0.3781245 1.0726839 -2.7172346 0.7371537 -0.4512793 0.7972924 -1.2241970 17 O -1.3859414 -0.8199971 0.3781245 -1.0726839 -2.7172346 0.7371537 0.4512793 0.7972924 -1.2241970 18 O -1.3859414 0.8199971 0.3781245 1.0726839 -2.7172346 -0.7371537 0.4512793 -0.7972924 -1.2241970 19 O -1.3859414 -0.8199971 -0.3781245 -1.0726839 -2.7172346 -0.7371537 -0.4512793 -0.7972924 -1.2241970 20 O -1.3859414 0.8199971 -0.3781245 1.0726839 -2.7172346 0.7371537 -0.4512793 0.7972924 -1.2241970 21 P 3.2889668 0.0000000 -0.7310962 0.0000000 4.2165628 0.0000000 -0.9275504 0.0000000 3.7434484 22 P 3.2889668 0.0000000 -0.7310962 0.0000000 4.2165628 0.0000000 -0.9275504 0.0000000 3.7434484 23 P 3.2889668 0.0000000 0.7310962 0.0000000 4.2165628 0.0000000 0.9275504 0.0000000 3.7434484 24 P 3.2889668 0.0000000 0.7310962 0.0000000 4.2165628 0.0000000 0.9275504 0.0000000 3.7434484 25 P 3.4648504 0.0000000 0.6776912 0.0000000 4.4158459 0.0000000 -0.5183199 0.0000000 3.7873614 26 P 3.4648504 0.0000000 0.6776912 0.0000000 4.4158459 0.0000000 -0.5183199 0.0000000 3.7873614 27 P 3.4648504 0.0000000 -0.6776912 0.0000000 4.4158459 0.0000000 0.5183199 0.0000000 3.7873614 28 P 3.4648504 0.0000000 -0.6776912 0.0000000 4.4158459 0.0000000 0.5183199 0.0000000 3.7873614 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (xxx) 0.00000006 (xxx) 0.00000006 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 10 7 ] 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: 0.60, Number of G-points: 307, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.724 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.434 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 6.142 ( 0.000 0.000 0.000) 0.000 6.756 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.992 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.627 ( 0.000 0.000 0.000) 0.000 8.630 ( 0.000 0.000 0.000) 0.000 8.708 ( 0.000 0.000 0.000) 0.000 8.788 ( 0.000 0.000 0.000) 0.000 8.874 ( 0.000 0.000 0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 9.154 ( 0.000 0.000 0.000) 0.000 10.852 ( 0.000 0.000 0.000) 0.000 11.115 ( 0.000 0.000 0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 11.439 ( 0.000 0.000 0.000) 0.000 11.641 ( 0.000 0.000 0.000) 0.000 11.869 ( 0.000 0.000 0.000) 0.000 12.071 ( 0.000 0.000 0.000) 0.000 12.591 ( 0.000 0.000 0.000) 0.000 12.727 ( 0.000 0.000 0.000) 0.000 12.883 ( 0.000 0.000 0.000) 0.000 13.001 ( 0.000 0.000 0.000) 0.000 13.003 ( 0.000 0.000 0.000) 0.000 13.653 ( 0.000 0.000 0.000) 0.000 13.675 ( 0.000 0.000 0.000) 0.000 13.773 ( 0.000 0.000 0.000) 0.000 13.973 ( 0.000 0.000 0.000) 0.000 14.678 ( 0.000 0.000 0.000) 0.000 14.721 ( 0.000 0.000 0.000) 0.000 14.917 ( 0.000 0.000 0.000) 0.000 15.704 ( 0.000 0.000 0.000) 0.000 17.401 ( 0.000 0.000 0.000) 0.000 17.428 ( 0.000 0.000 0.000) 0.000 18.325 ( 0.000 0.000 0.000) 0.000 18.623 ( 0.000 0.000 0.000) 0.000 21.439 ( 0.000 0.000 0.000) 0.000 21.670 ( 0.000 0.000 0.000) 0.000 22.602 ( 0.000 0.000 0.000) 0.000 22.817 ( 0.000 0.000 0.000) 0.000 22.877 ( 0.000 0.000 0.000) 0.000 22.878 ( 0.000 0.000 0.000) 0.000 22.908 ( 0.000 0.000 0.000) 0.000 22.998 ( 0.000 0.000 0.000) 0.000 28.004 ( 0.000 0.000 0.000) 0.000 28.006 ( 0.000 0.000 0.000) 0.000 28.021 ( 0.000 0.000 0.000) 0.000 28.032 ( 0.000 0.000 0.000) 0.000 28.449 ( 0.000 0.000 0.000) 0.000 28.455 ( 0.000 0.000 0.000) 0.000 32.559 ( 0.000 0.000 0.000) 0.000 32.913 ( 0.000 0.000 0.000) 0.000 33.288 ( 0.000 0.000 0.000) 0.000 33.312 ( 0.000 0.000 0.000) 0.000 34.128 ( 0.000 0.000 0.000) 0.000 34.196 ( 0.000 0.000 0.000) 0.000 37.569 ( 0.000 0.000 0.000) 0.000 38.215 ( 0.000 0.000 0.000) 0.000 38.247 ( 0.000 0.000 0.000) 0.000 39.156 ( 0.000 0.000 0.000) 0.000 39.324 ( 0.000 0.000 0.000) 0.000 39.412 ( 0.000 0.000 0.000) 0.000 39.729 ( 0.000 0.000 0.000) 0.000 40.203 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 26.274 0.000 0.000) 26.274 0.681 ( 31.032 0.000 0.000) 31.032 0.946 ( 42.840 0.000 0.000) 42.840 1.667 ( -5.562 0.000 0.000) 5.562 2.175 ( -11.041 0.000 0.000) 11.041 2.797 ( 2.212 0.000 0.000) 2.212 3.016 ( -16.572 0.000 0.000) 16.572 3.024 ( -2.582 0.000 0.000) 2.582 3.521 ( 3.077 0.000 0.000) 3.077 3.530 ( 5.724 0.000 0.000) 5.724 3.677 ( 3.425 0.000 0.000) 3.425 3.835 ( -2.141 0.000 0.000) 2.141 4.358 ( -0.493 0.000 0.000) 0.493 4.396 ( -3.942 0.000 0.000) 3.942 4.427 ( 0.512 0.000 0.000) 0.512 4.465 ( -0.983 0.000 0.000) 0.983 4.964 ( 1.392 0.000 0.000) 1.392 5.264 ( 4.605 0.000 0.000) 4.605 5.362 ( -6.354 0.000 0.000) 6.354 5.663 ( -3.868 0.000 0.000) 3.868 6.228 ( 7.143 0.000 0.000) 7.143 6.912 ( 13.471 0.000 0.000) 13.471 7.174 ( -14.057 0.000 0.000) 14.057 7.932 ( -8.812 0.000 0.000) 8.812 8.070 ( 6.345 0.000 0.000) 6.345 8.538 ( -5.448 0.000 0.000) 5.448 8.684 ( 1.663 0.000 0.000) 1.663 8.710 ( 0.161 0.000 0.000) 0.161 8.742 ( -3.311 0.000 0.000) 3.311 8.781 ( -5.917 0.000 0.000) 5.917 9.193 ( 3.995 0.000 0.000) 3.995 9.229 ( 4.527 0.000 0.000) 4.527 10.933 ( 6.588 0.000 0.000) 6.588 11.131 ( 1.198 0.000 0.000) 1.198 11.376 ( 1.599 0.000 0.000) 1.599 11.453 ( 1.351 0.000 0.000) 1.351 11.632 ( -2.522 0.000 0.000) 2.522 11.712 ( -9.089 0.000 0.000) 9.089 12.255 ( 11.650 0.000 0.000) 11.650 12.600 ( 0.951 0.000 0.000) 0.951 12.720 ( -0.801 0.000 0.000) 0.801 12.837 ( -4.219 0.000 0.000) 4.219 13.016 ( 1.437 0.000 0.000) 1.437 13.261 ( -3.866 0.000 0.000) 3.866 13.644 ( -0.507 0.000 0.000) 0.507 13.668 ( -0.618 0.000 0.000) 0.618 13.802 ( 2.385 0.000 0.000) 2.385 13.958 ( -1.309 0.000 0.000) 1.309 14.729 ( 0.742 0.000 0.000) 0.742 14.879 ( -3.075 0.000 0.000) 3.075 15.551 ( 2.613 0.000 0.000) 2.613 15.694 ( -0.931 0.000 0.000) 0.931 17.401 ( 0.021 0.000 0.000) 0.021 17.423 ( -0.431 0.000 0.000) 0.431 18.635 ( 1.090 0.000 0.000) 1.090 18.724 ( -0.792 0.000 0.000) 0.792 21.482 ( 0.849 0.000 0.000) 0.849 21.641 ( -2.517 0.000 0.000) 2.517 22.636 ( 3.005 0.000 0.000) 3.005 22.825 ( 0.707 0.000 0.000) 0.707 22.859 ( -1.758 0.000 0.000) 1.758 22.874 ( -0.370 0.000 0.000) 0.370 22.914 ( 0.546 0.000 0.000) 0.546 22.987 ( -0.978 0.000 0.000) 0.978 28.004 ( 0.047 0.000 0.000) 0.047 28.006 ( 0.028 0.000 0.000) 0.028 28.022 ( 0.046 0.000 0.000) 0.046 28.030 ( -0.121 0.000 0.000) 0.121 28.450 ( 0.082 0.000 0.000) 0.082 28.455 ( -0.023 0.000 0.000) 0.023 32.984 ( 6.311 0.000 0.000) 6.311 33.285 ( -0.277 0.000 0.000) 0.277 33.310 ( -0.120 0.000 0.000) 0.120 33.607 ( -5.964 0.000 0.000) 5.964 34.177 ( -0.278 0.000 0.000) 0.278 34.193 ( -0.285 0.000 0.000) 0.285 38.201 ( -0.881 0.000 0.000) 0.881 38.235 ( -1.067 0.000 0.000) 1.067 38.644 ( 5.732 0.000 0.000) 5.732 39.101 ( -4.876 0.000 0.000) 4.876 39.364 ( 3.537 0.000 0.000) 3.537 39.689 ( -3.554 0.000 0.000) 3.554 40.253 ( 4.283 0.000 0.000) 4.283 40.555 ( -2.595 0.000 0.000) 2.595 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 20.512 0.000 0.000) 20.512 1.313 ( 27.372 0.000 0.000) 27.372 1.461 ( -12.511 0.000 0.000) 12.511 1.823 ( 36.910 0.000 0.000) 36.910 1.832 ( -20.556 0.000 0.000) 20.556 2.532 ( -28.310 0.000 0.000) 28.310 2.863 ( 3.779 0.000 0.000) 3.779 2.950 ( -4.063 0.000 0.000) 4.063 3.617 ( 5.673 0.000 0.000) 5.673 3.655 ( 5.357 0.000 0.000) 5.357 3.724 ( -0.291 0.000 0.000) 0.291 3.747 ( -5.808 0.000 0.000) 5.808 4.338 ( -0.920 0.000 0.000) 0.920 4.343 ( -0.797 0.000 0.000) 0.797 4.441 ( 0.608 0.000 0.000) 0.608 4.449 ( -0.367 0.000 0.000) 0.367 5.029 ( 5.215 0.000 0.000) 5.215 5.188 ( -8.854 0.000 0.000) 8.854 5.395 ( 7.124 0.000 0.000) 7.124 5.547 ( -6.629 0.000 0.000) 6.629 6.460 ( 14.252 0.000 0.000) 14.252 6.815 ( -17.872 0.000 0.000) 17.872 7.271 ( 18.579 0.000 0.000) 18.579 7.657 ( -16.295 0.000 0.000) 16.295 8.230 ( 8.067 0.000 0.000) 8.067 8.399 ( -7.375 0.000 0.000) 7.375 8.683 ( -1.631 0.000 0.000) 1.631 8.688 ( -2.304 0.000 0.000) 2.304 8.707 ( 0.569 0.000 0.000) 0.569 8.712 ( 0.017 0.000 0.000) 0.017 9.272 ( 2.736 0.000 0.000) 2.736 9.292 ( 1.024 0.000 0.000) 1.024 11.077 ( 5.599 0.000 0.000) 5.599 11.144 ( -0.703 0.000 0.000) 0.703 11.432 ( 3.744 0.000 0.000) 3.744 11.496 ( 2.597 0.000 0.000) 2.597 11.542 ( -6.569 0.000 0.000) 6.569 11.563 ( -3.522 0.000 0.000) 3.522 12.501 ( 10.787 0.000 0.000) 10.787 12.636 ( 2.392 0.000 0.000) 2.392 12.689 ( -2.119 0.000 0.000) 2.119 12.705 ( -7.996 0.000 0.000) 7.996 13.066 ( 3.325 0.000 0.000) 3.325 13.159 ( -5.068 0.000 0.000) 5.068 13.640 ( 0.204 0.000 0.000) 0.204 13.652 ( -0.745 0.000 0.000) 0.745 13.861 ( 2.872 0.000 0.000) 2.872 13.918 ( -2.361 0.000 0.000) 2.361 14.756 ( 1.812 0.000 0.000) 1.812 14.809 ( -3.073 0.000 0.000) 3.073 15.613 ( 2.789 0.000 0.000) 2.789 15.664 ( -1.914 0.000 0.000) 1.914 17.404 ( 0.255 0.000 0.000) 0.255 17.412 ( -0.504 0.000 0.000) 0.504 18.666 ( 1.618 0.000 0.000) 1.618 18.700 ( -1.436 0.000 0.000) 1.436 21.515 ( 2.219 0.000 0.000) 2.219 21.575 ( -3.227 0.000 0.000) 3.227 22.717 ( 4.200 0.000 0.000) 4.200 22.802 ( -3.454 0.000 0.000) 3.454 22.843 ( 0.948 0.000 0.000) 0.948 22.862 ( -0.724 0.000 0.000) 0.724 22.932 ( 1.128 0.000 0.000) 1.128 22.960 ( -1.410 0.000 0.000) 1.410 28.006 ( 0.054 0.000 0.000) 0.054 28.006 ( -0.009 0.000 0.000) 0.009 28.024 ( 0.129 0.000 0.000) 0.129 28.027 ( -0.174 0.000 0.000) 0.174 28.452 ( 0.102 0.000 0.000) 0.102 28.454 ( -0.066 0.000 0.000) 0.066 33.161 ( 9.148 0.000 0.000) 9.148 33.273 ( -1.232 0.000 0.000) 1.232 33.315 ( 1.141 0.000 0.000) 1.141 33.433 ( -9.200 0.000 0.000) 9.200 34.176 ( 0.237 0.000 0.000) 0.237 34.185 ( -0.469 0.000 0.000) 0.469 38.192 ( 0.197 0.000 0.000) 0.197 38.208 ( -1.178 0.000 0.000) 1.178 38.795 ( 7.883 0.000 0.000) 7.883 38.964 ( -7.516 0.000 0.000) 7.516 39.465 ( 5.598 0.000 0.000) 5.598 39.588 ( -5.528 0.000 0.000) 5.528 40.364 ( 5.552 0.000 0.000) 5.552 40.476 ( -4.654 0.000 0.000) 4.654 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 26.802 0.000) 26.802 0.799 ( 0.000 40.284 0.000) 40.284 1.491 ( 0.000 40.481 0.000) 40.481 2.087 ( 0.000 46.245 0.000) 46.245 3.001 ( 0.000 47.708 0.000) 47.708 3.095 ( 0.000 -7.496 0.000) 7.496 3.464 ( 0.000 3.165 0.000) 3.165 3.530 ( 0.000 63.553 0.000) 63.553 3.547 ( 0.000 -7.919 0.000) 7.919 3.741 ( 0.000 50.154 0.000) 50.154 3.948 ( 0.000 11.977 0.000) 11.977 3.960 ( 0.000 33.230 0.000) 33.230 4.292 ( 0.000 -5.628 0.000) 5.628 4.413 ( 0.000 4.095 0.000) 4.095 4.429 ( 0.000 -1.165 0.000) 1.165 4.432 ( 0.000 2.887 0.000) 2.887 4.995 ( 0.000 4.749 0.000) 4.749 5.293 ( 0.000 9.167 0.000) 9.167 5.580 ( 0.000 11.529 0.000) 11.529 5.925 ( 0.000 8.449 0.000) 8.449 6.200 ( 0.000 5.303 0.000) 5.303 6.850 ( 0.000 8.808 0.000) 8.808 7.221 ( 0.000 -11.422 0.000) 11.422 7.906 ( 0.000 -7.022 0.000) 7.022 8.084 ( 0.000 5.779 0.000) 5.779 8.225 ( 0.000 -24.319 0.000) 24.319 8.254 ( 0.000 -26.777 0.000) 26.777 8.508 ( 0.000 -9.250 0.000) 9.250 9.103 ( 0.000 10.760 0.000) 10.760 9.251 ( 0.000 9.585 0.000) 9.585 9.254 ( 0.000 23.047 0.000) 23.047 9.447 ( 0.000 19.000 0.000) 19.000 10.876 ( 0.000 2.157 0.000) 2.157 11.059 ( 0.000 -5.311 0.000) 5.311 11.146 ( 0.000 -10.182 0.000) 10.182 11.570 ( 0.000 -7.496 0.000) 7.496 11.742 ( 0.000 17.893 0.000) 17.893 12.108 ( 0.000 3.568 0.000) 3.568 12.443 ( 0.000 -12.240 0.000) 12.240 12.617 ( 0.000 -10.595 0.000) 10.595 12.776 ( 0.000 -10.468 0.000) 10.468 12.822 ( 0.000 -14.279 0.000) 14.279 13.034 ( 0.000 2.987 0.000) 2.987 13.608 ( 0.000 -3.942 0.000) 3.942 13.778 ( 0.000 8.921 0.000) 8.921 13.839 ( 0.000 14.173 0.000) 14.173 13.916 ( 0.000 -5.403 0.000) 5.403 14.733 ( 0.000 5.479 0.000) 5.479 14.771 ( 0.000 4.874 0.000) 4.874 14.795 ( 0.000 -9.490 0.000) 9.490 15.328 ( 0.000 8.071 0.000) 8.071 15.520 ( 0.000 -17.357 0.000) 17.357 17.463 ( 0.000 6.060 0.000) 6.060 17.485 ( 0.000 5.615 0.000) 5.615 18.365 ( 0.000 4.343 0.000) 4.343 18.617 ( 0.000 0.233 0.000) 0.233 21.260 ( 0.000 -16.324 0.000) 16.324 21.447 ( 0.000 -18.247 0.000) 18.247 22.582 ( 0.000 -2.765 0.000) 2.765 22.794 ( 0.000 -7.646 0.000) 7.646 22.804 ( 0.000 -6.811 0.000) 6.811 22.872 ( 0.000 -3.921 0.000) 3.921 23.018 ( 0.000 15.210 0.000) 15.210 23.065 ( 0.000 5.363 0.000) 5.363 28.059 ( 0.000 4.933 0.000) 4.933 28.069 ( 0.000 4.339 0.000) 4.339 28.270 ( 0.000 13.502 0.000) 13.502 28.441 ( 0.000 -1.312 0.000) 1.312 28.543 ( 0.000 18.010 0.000) 18.010 32.634 ( 0.000 7.309 0.000) 7.309 32.981 ( 0.000 6.500 0.000) 6.500 33.358 ( 0.000 6.603 0.000) 6.603 33.377 ( 0.000 6.123 0.000) 6.123 34.138 ( 0.000 1.035 0.000) 1.035 34.171 ( 0.000 -2.569 0.000) 2.569 34.346 ( 0.000 -0.325 0.000) 0.325 37.560 ( 0.000 -0.814 0.000) 0.814 38.175 ( 0.000 -3.851 0.000) 3.851 38.196 ( 0.000 -4.763 0.000) 4.763 39.086 ( 0.000 -6.757 0.000) 6.757 39.313 ( 0.000 -1.071 0.000) 1.071 39.395 ( 0.000 -1.608 0.000) 1.608 39.699 ( 0.000 -2.809 0.000) 2.809 40.125 ( 0.000 -7.218 0.000) 7.218 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 15.293 31.994 0.000) 35.461 1.022 ( 32.691 13.062 0.000) 35.205 1.606 ( 8.037 27.698 0.000) 28.840 2.096 ( 3.047 53.045 0.000) 53.132 2.781 ( -16.484 22.860 0.000) 28.184 3.068 ( -6.828 21.555 0.000) 22.610 3.494 ( 3.030 1.103 0.000) 3.225 3.543 ( 1.385 55.163 0.000) 55.181 3.598 ( 3.810 -0.006 0.000) 3.810 3.725 ( -1.514 49.682 0.000) 49.705 3.931 ( -1.755 34.221 0.000) 34.266 3.935 ( -0.961 14.718 0.000) 14.750 4.302 ( 0.663 -3.303 0.000) 3.369 4.378 ( -2.479 2.715 0.000) 3.676 4.442 ( 1.134 -1.334 0.000) 1.751 4.456 ( 1.626 5.033 0.000) 5.289 4.986 ( -0.089 3.628 0.000) 3.630 5.341 ( 3.641 8.830 0.000) 9.551 5.472 ( -8.484 9.186 0.000) 12.505 5.818 ( -7.445 11.441 0.000) 13.650 6.263 ( 5.819 3.634 0.000) 6.861 7.000 ( 12.472 7.116 0.000) 14.359 7.071 ( -11.903 -8.761 0.000) 14.780 7.989 ( 6.624 -6.781 0.000) 9.479 8.037 ( -6.911 6.283 0.000) 9.340 8.226 ( 0.153 -23.742 0.000) 23.742 8.244 ( -1.029 -26.645 0.000) 26.665 8.453 ( -4.509 -8.183 0.000) 9.343 9.032 ( -3.454 14.159 0.000) 14.575 9.151 ( -4.268 17.596 0.000) 18.106 9.371 ( 5.550 15.330 0.000) 16.304 9.481 ( 2.268 17.725 0.000) 17.869 10.900 ( 1.934 -3.240 0.000) 3.773 11.047 ( -1.162 -6.506 0.000) 6.609 11.197 ( 4.460 -7.051 0.000) 8.342 11.533 ( -3.311 -6.928 0.000) 7.679 11.760 ( 1.695 18.057 0.000) 18.137 12.081 ( -4.536 6.403 0.000) 7.847 12.453 ( 1.112 -11.994 0.000) 12.045 12.584 ( -3.016 -8.291 0.000) 8.822 12.715 ( -7.670 2.501 0.000) 8.068 12.763 ( -1.394 -8.776 0.000) 8.886 13.022 ( -0.853 2.098 0.000) 2.265 13.310 ( -20.069 14.641 0.000) 24.842 13.775 ( 0.135 -1.952 0.000) 1.957 13.828 ( -0.946 10.311 0.000) 10.354 13.917 ( 0.050 -0.731 0.000) 0.733 14.051 ( -14.367 30.209 0.000) 33.451 14.776 ( 0.520 4.546 0.000) 4.575 14.890 ( -1.676 -0.525 0.000) 1.756 15.423 ( 3.451 -6.855 0.000) 7.674 15.517 ( -0.276 -16.528 0.000) 16.530 17.445 ( -0.451 5.095 0.000) 5.115 17.478 ( -0.651 5.417 0.000) 5.456 18.561 ( 8.131 -5.187 0.000) 9.644 18.627 ( 0.816 0.038 0.000) 0.817 21.302 ( 2.425 -16.228 0.000) 16.408 21.429 ( -1.533 -17.548 0.000) 17.615 22.602 ( 2.382 -3.027 0.000) 3.852 22.794 ( -0.106 -6.848 0.000) 6.849 22.797 ( -0.268 -7.076 0.000) 7.081 22.845 ( -2.282 -4.239 0.000) 4.814 23.031 ( 1.097 14.109 0.000) 14.152 23.096 ( 1.143 6.662 0.000) 6.759 28.058 ( -0.037 4.634 0.000) 4.634 28.067 ( -0.195 4.220 0.000) 4.225 28.300 ( 2.826 14.049 0.000) 14.330 28.442 ( 0.008 -1.117 0.000) 1.117 28.549 ( 0.752 20.851 0.000) 20.864 30.226 (-106.475 121.944 0.000) 161.887 33.049 ( 6.135 6.294 0.000) 8.789 33.355 ( -0.307 6.603 0.000) 6.610 33.376 ( -0.071 6.180 0.000) 6.181 33.701 ( -11.270 8.499 0.000) 14.116 34.166 ( -0.726 -0.867 0.000) 1.131 34.168 ( -0.232 -2.484 0.000) 2.495 38.143 ( 0.523 -5.842 0.000) 5.865 38.185 ( -0.907 -4.594 0.000) 4.683 38.463 ( 18.620 -15.300 0.000) 24.099 39.034 ( -4.666 -6.501 0.000) 8.002 39.351 ( 3.402 -1.233 0.000) 3.619 39.661 ( -3.341 -2.573 0.000) 4.217 39.972 ( 25.921 -32.370 0.000) 41.469 40.163 ( 3.061 -8.388 0.000) 8.929 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 15.378 22.038 0.000) 26.873 1.567 ( 0.351 12.784 0.000) 12.789 1.779 ( 23.077 13.569 0.000) 26.770 2.339 ( -24.278 14.724 0.000) 28.394 2.347 ( 19.566 52.100 0.000) 55.653 2.786 ( -18.542 36.387 0.000) 40.839 3.572 ( 3.042 9.875 0.000) 10.333 3.581 ( 1.641 47.061 0.000) 47.090 3.663 ( 1.412 7.065 0.000) 7.205 3.685 ( -1.714 42.117 0.000) 42.151 3.909 ( -0.147 28.287 0.000) 28.287 3.917 ( -0.659 20.663 0.000) 20.674 4.308 ( 0.100 -0.590 0.000) 0.598 4.327 ( -1.826 1.514 0.000) 2.372 4.479 ( 1.860 2.987 0.000) 3.519 4.490 ( 1.005 5.607 0.000) 5.696 5.029 ( 5.087 1.211 0.000) 5.229 5.215 ( -11.193 2.870 0.000) 11.555 5.491 ( 7.092 10.302 0.000) 12.507 5.654 ( -7.742 10.784 0.000) 13.275 6.454 ( 11.916 -0.240 0.000) 11.919 6.755 ( -15.403 -5.249 0.000) 16.272 7.357 ( 18.798 6.529 0.000) 19.900 7.759 ( -17.442 6.288 0.000) 18.541 8.145 ( 6.878 -9.335 0.000) 11.595 8.221 ( -1.203 -23.757 0.000) 23.787 8.238 ( 1.453 -19.931 0.000) 19.983 8.334 ( -6.305 -6.478 0.000) 9.039 9.015 ( 1.451 15.063 0.000) 15.133 9.069 ( -3.289 17.055 0.000) 17.369 9.473 ( 3.571 15.703 0.000) 16.104 9.511 ( 0.075 16.541 0.000) 16.541 10.950 ( 2.644 -9.629 0.000) 9.985 11.007 ( -2.494 -9.593 0.000) 9.912 11.315 ( 5.978 -4.405 0.000) 7.426 11.438 ( -5.292 -5.288 0.000) 7.482 11.813 ( 3.374 18.153 0.000) 18.464 11.922 ( -7.222 16.877 0.000) 18.357 12.497 ( 2.998 -11.110 0.000) 11.507 12.556 ( -0.974 -9.146 0.000) 9.198 12.631 ( 0.705 4.747 0.000) 4.799 12.706 ( -3.933 -3.043 0.000) 4.973 13.017 ( 0.887 -0.571 0.000) 1.055 13.075 ( -4.997 0.163 0.000) 5.000 13.785 ( 0.733 -2.646 0.000) 2.745 13.805 ( -1.081 3.432 0.000) 3.598 13.918 ( 0.162 8.518 0.000) 8.520 13.933 ( -1.628 18.822 0.000) 18.892 14.796 ( 1.424 3.653 0.000) 3.921 14.839 ( -2.454 2.200 0.000) 3.296 15.477 ( 1.855 -11.205 0.000) 11.357 15.506 ( -0.876 -14.313 0.000) 14.340 17.447 ( 0.439 4.589 0.000) 4.610 17.461 ( -0.820 4.948 0.000) 5.016 18.646 ( 0.782 -0.693 0.000) 1.045 18.647 ( 1.159 -2.548 0.000) 2.799 21.346 ( 1.865 -15.224 0.000) 15.338 21.388 ( -2.079 -16.068 0.000) 16.202 22.679 ( 4.317 -3.373 0.000) 5.479 22.768 ( -3.371 -2.544 0.000) 4.224 22.796 ( 0.103 -7.557 0.000) 7.558 22.802 ( -0.655 -8.376 0.000) 8.401 23.061 ( 1.575 12.342 0.000) 12.442 23.093 ( -1.165 10.101 0.000) 10.168 28.059 ( 0.092 4.181 0.000) 4.182 28.062 ( -0.227 4.057 0.000) 4.063 28.383 ( 4.092 8.767 0.000) 9.675 28.436 ( -0.914 -0.087 0.000) 0.918 28.604 ( 6.085 37.984 0.000) 38.468 28.940 ( -29.203 74.971 0.000) 80.458 33.222 ( 9.097 5.880 0.000) 10.832 33.342 ( -1.422 6.441 0.000) 6.596 33.381 ( 1.026 6.222 0.000) 6.306 33.492 ( -9.286 5.524 0.000) 10.805 34.158 ( -0.037 -1.638 0.000) 1.638 34.162 ( -0.323 -2.192 0.000) 2.216 38.146 ( 0.375 -4.317 0.000) 4.333 38.163 ( -1.047 -4.286 0.000) 4.412 38.721 ( 9.218 -7.138 0.000) 11.658 38.900 ( -7.493 -6.182 0.000) 9.713 39.448 ( 5.371 -1.610 0.000) 5.608 39.566 ( -5.274 -2.102 0.000) 5.677 40.231 ( 2.648 -11.947 0.000) 12.237 40.238 ( 3.361 -19.713 0.000) 19.997 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.000 27.474 0.000) 27.474 1.640 ( 0.000 41.937 0.000) 41.937 2.062 ( 0.000 27.602 0.000) 27.602 2.919 ( 0.000 -8.504 0.000) 8.504 3.006 ( 0.000 31.636 0.000) 31.636 3.333 ( 0.000 -12.081 0.000) 12.081 3.382 ( 0.000 -0.163 0.000) 0.163 3.573 ( 0.000 -0.386 0.000) 0.386 4.071 ( 0.000 7.745 0.000) 7.745 4.094 ( 0.000 -9.459 0.000) 9.459 4.324 ( 0.000 0.541 0.000) 0.541 4.382 ( 0.000 -3.056 0.000) 3.056 4.819 ( 0.000 37.691 0.000) 37.691 4.900 ( 0.000 27.581 0.000) 27.581 5.016 ( 0.000 71.135 0.000) 71.135 5.192 ( 0.000 17.643 0.000) 17.643 5.195 ( 0.000 61.938 0.000) 61.938 5.797 ( 0.000 48.716 0.000) 48.716 5.800 ( 0.000 8.661 0.000) 8.661 6.302 ( 0.000 34.031 0.000) 34.031 6.322 ( 0.000 5.422 0.000) 5.422 6.870 ( 0.000 -18.358 0.000) 18.358 7.090 ( 0.000 6.202 0.000) 6.202 7.680 ( 0.000 -28.184 0.000) 28.184 7.778 ( 0.000 -3.462 0.000) 3.462 7.849 ( 0.000 -6.170 0.000) 6.170 8.275 ( 0.000 13.758 0.000) 13.758 8.306 ( 0.000 -10.155 0.000) 10.155 9.351 ( 0.000 13.127 0.000) 13.127 9.484 ( 0.000 12.863 0.000) 12.863 9.667 ( 0.000 16.872 0.000) 16.872 9.791 ( 0.000 13.824 0.000) 13.824 10.914 ( 0.000 -8.376 0.000) 8.376 10.919 ( 0.000 1.335 0.000) 1.335 10.971 ( 0.000 -6.894 0.000) 6.894 11.323 ( 0.000 -16.512 0.000) 16.512 11.953 ( 0.000 -7.615 0.000) 7.615 12.192 ( 0.000 2.538 0.000) 2.538 12.304 ( 0.000 8.805 0.000) 8.805 12.309 ( 0.000 -19.371 0.000) 19.371 12.464 ( 0.000 -19.883 0.000) 19.883 12.526 ( 0.000 -12.316 0.000) 12.316 13.105 ( 0.000 3.653 0.000) 3.653 13.492 ( 0.000 -7.292 0.000) 7.292 13.763 ( 0.000 -9.297 0.000) 9.297 13.931 ( 0.000 5.434 0.000) 5.434 14.176 ( 0.000 17.392 0.000) 17.392 14.583 ( 0.000 -10.743 0.000) 10.743 14.900 ( 0.000 10.554 0.000) 10.554 14.914 ( 0.000 8.700 0.000) 8.700 15.052 ( 0.000 -26.646 0.000) 26.646 15.492 ( 0.000 7.351 0.000) 7.351 17.651 ( 0.000 12.421 0.000) 12.421 17.660 ( 0.000 11.707 0.000) 11.707 18.526 ( 0.000 12.105 0.000) 12.105 18.678 ( 0.000 6.758 0.000) 6.758 20.835 ( 0.000 -24.040 0.000) 24.040 21.029 ( 0.000 -21.677 0.000) 21.677 22.389 ( 0.000 -17.776 0.000) 17.776 22.533 ( 0.000 -18.611 0.000) 18.611 22.707 ( 0.000 -1.006 0.000) 1.006 22.789 ( 0.000 -3.220 0.000) 3.220 23.160 ( 0.000 2.995 0.000) 2.995 23.283 ( 0.000 8.671 0.000) 8.671 28.174 ( 0.000 5.251 0.000) 5.251 28.175 ( 0.000 5.719 0.000) 5.719 28.342 ( 0.000 -0.523 0.000) 0.523 28.406 ( 0.000 -2.014 0.000) 2.014 29.344 ( 0.000 52.258 0.000) 52.258 32.850 ( 0.000 13.525 0.000) 13.525 33.167 ( 0.000 11.219 0.000) 11.219 33.535 ( 0.000 10.007 0.000) 10.007 33.545 ( 0.000 9.723 0.000) 9.723 34.083 ( 0.000 -6.457 0.000) 6.457 34.171 ( 0.000 2.270 0.000) 2.270 34.336 ( 0.000 -0.646 0.000) 0.646 37.541 ( 0.000 -0.920 0.000) 0.920 38.065 ( 0.000 -6.735 0.000) 6.735 38.075 ( 0.000 -6.374 0.000) 6.374 38.893 ( 0.000 -11.818 0.000) 11.818 39.284 ( 0.000 -1.740 0.000) 1.740 39.350 ( 0.000 -2.668 0.000) 2.668 39.624 ( 0.000 -4.282 0.000) 4.282 39.934 ( 0.000 -10.753 0.000) 10.753 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 21.946 20.700 0.000) 30.169 1.732 ( 7.714 38.869 0.000) 39.627 2.109 ( 3.622 27.496 0.000) 27.733 2.800 ( -10.949 -3.976 0.000) 11.648 3.020 ( 1.686 30.273 0.000) 30.320 3.385 ( 4.491 -11.709 0.000) 12.541 3.385 ( -0.616 -0.699 0.000) 0.932 3.526 ( -3.020 1.660 0.000) 3.446 4.091 ( 1.192 5.270 0.000) 5.403 4.103 ( 0.753 -8.084 0.000) 8.119 4.348 ( 1.998 1.249 0.000) 2.357 4.373 ( -0.603 -2.869 0.000) 2.932 4.839 ( 1.650 35.103 0.000) 35.142 4.896 ( -0.365 27.424 0.000) 27.426 5.026 ( 0.775 69.288 0.000) 69.292 5.162 ( -2.772 62.274 0.000) 62.336 5.165 ( -1.814 18.414 0.000) 18.503 5.646 ( -12.809 9.856 0.000) 16.162 5.853 ( 4.716 46.890 0.000) 47.127 6.237 ( -4.883 34.289 0.000) 34.635 6.359 ( 2.963 6.618 0.000) 7.251 6.807 ( -6.214 -14.493 0.000) 15.769 7.164 ( 7.392 2.196 0.000) 7.711 7.667 ( -1.412 -28.216 0.000) 28.251 7.763 ( 0.122 -10.891 0.000) 10.891 7.967 ( 8.605 2.176 0.000) 8.876 8.140 ( -9.355 -0.707 0.000) 9.381 8.360 ( 1.284 4.691 0.000) 4.863 9.331 ( -0.937 15.230 0.000) 15.259 9.478 ( -1.141 15.442 0.000) 15.484 9.697 ( 3.044 14.586 0.000) 14.900 9.814 ( 1.637 13.707 0.000) 13.805 10.813 ( -4.707 -4.591 0.000) 6.575 10.878 ( -3.206 -9.559 0.000) 10.082 11.096 ( 6.358 -3.919 0.000) 7.468 11.311 ( -1.051 -14.697 0.000) 14.735 11.953 ( 0.038 -8.330 0.000) 8.330 12.128 ( -4.808 -5.861 0.000) 7.581 12.322 ( 1.685 5.758 0.000) 5.999 12.352 ( 2.886 -10.048 0.000) 10.454 12.483 ( 1.532 -16.083 0.000) 16.156 12.520 ( -0.473 -11.797 0.000) 11.806 13.100 ( -0.077 4.974 0.000) 4.975 13.468 ( -3.494 -1.761 0.000) 3.912 13.739 ( -2.053 -9.243 0.000) 9.468 13.783 ( -10.998 3.684 0.000) 11.599 14.207 ( 2.754 18.325 0.000) 18.531 14.510 ( -5.909 9.190 0.000) 10.925 14.840 ( -3.044 1.042 0.000) 3.218 14.878 ( -2.446 0.254 0.000) 2.459 15.106 ( 4.072 -17.359 0.000) 17.831 15.416 ( -5.171 5.041 0.000) 7.222 17.622 ( -1.553 12.267 0.000) 12.365 17.649 ( -0.963 11.582 0.000) 11.622 18.605 ( 5.051 8.819 0.000) 10.163 18.685 ( 0.563 6.703 0.000) 6.726 20.882 ( 3.454 -23.823 0.000) 24.072 21.020 ( -0.833 -21.569 0.000) 21.585 22.408 ( 1.867 -17.961 0.000) 18.057 22.531 ( -0.276 -18.982 0.000) 18.984 22.693 ( -0.794 -1.126 0.000) 1.378 22.768 ( -1.807 -2.683 0.000) 3.235 23.199 ( 2.766 2.790 0.000) 3.929 23.279 ( -0.289 8.005 0.000) 8.011 28.166 ( -0.670 5.176 0.000) 5.219 28.167 ( -0.509 4.973 0.000) 4.999 28.366 ( 1.839 -0.401 0.000) 1.882 28.412 ( 0.460 -1.680 0.000) 1.742 29.431 ( 8.620 55.388 0.000) 56.055 31.917 ( -72.919 53.628 0.000) 90.516 33.228 ( 5.501 10.697 0.000) 12.028 33.532 ( -0.359 9.975 0.000) 9.981 33.545 ( 0.062 9.819 0.000) 9.819 33.898 ( -17.251 9.310 0.000) 19.603 34.086 ( 0.290 -5.906 0.000) 5.913 34.156 ( -1.751 0.315 0.000) 1.779 37.965 ( 10.708 -10.471 0.000) 14.977 38.068 ( -0.614 -6.234 0.000) 6.265 38.174 ( 16.983 -11.375 0.000) 20.440 38.847 ( -4.138 -11.432 0.000) 12.158 39.317 ( 3.036 -2.001 0.000) 3.636 39.549 ( 15.239 -12.150 0.000) 19.490 39.592 ( -2.878 -3.997 0.000) 4.926 39.945 ( 0.673 -12.002 0.000) 12.021 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 17.151 14.736 0.000) 22.612 1.908 ( 6.685 31.097 0.000) 31.808 2.186 ( 5.221 26.794 0.000) 27.298 2.478 ( -17.758 6.881 0.000) 19.045 3.113 ( 7.431 21.417 0.000) 22.670 3.295 ( -7.722 9.056 0.000) 11.901 3.479 ( 3.062 -8.555 0.000) 9.087 3.502 ( 0.217 -3.729 0.000) 3.735 4.109 ( 0.638 1.053 0.000) 1.231 4.117 ( 0.175 -3.440 0.000) 3.444 4.376 ( 1.173 -1.141 0.000) 1.637 4.388 ( 0.966 2.201 0.000) 2.404 4.873 ( 1.076 27.900 0.000) 27.920 4.886 ( -0.526 25.882 0.000) 25.887 5.041 ( 1.035 59.557 0.000) 59.566 5.093 ( -3.329 61.291 0.000) 61.381 5.171 ( 3.705 24.741 0.000) 25.016 5.348 ( -12.613 14.668 0.000) 19.345 5.976 ( 6.346 45.022 0.000) 45.467 6.113 ( -6.279 40.513 0.000) 40.996 6.461 ( 6.640 1.317 0.000) 6.769 6.634 ( -8.873 -5.827 0.000) 10.616 7.383 ( 11.817 -10.059 0.000) 15.518 7.595 ( -6.377 -24.852 0.000) 25.657 7.794 ( 2.953 -10.672 0.000) 11.073 7.920 ( -9.339 -2.967 0.000) 9.799 8.166 ( 9.052 6.763 0.000) 11.299 8.323 ( -4.925 7.405 0.000) 8.893 9.348 ( 2.693 17.482 0.000) 17.688 9.424 ( -3.635 17.838 0.000) 18.205 9.783 ( 3.971 13.034 0.000) 13.626 9.833 ( -0.454 13.518 0.000) 13.526 10.754 ( -0.436 -8.776 0.000) 8.787 10.795 ( -3.738 -10.760 0.000) 11.391 11.211 ( 4.203 -6.531 0.000) 7.767 11.277 ( -2.185 -10.626 0.000) 10.849 11.965 ( 1.419 -8.876 0.000) 8.988 12.024 ( -4.173 -8.554 0.000) 9.517 12.368 ( 2.219 -1.289 0.000) 2.566 12.394 ( 0.372 -6.009 0.000) 6.020 12.513 ( 0.825 -9.809 0.000) 9.844 12.515 ( 0.179 -9.251 0.000) 9.253 13.130 ( 3.728 9.613 0.000) 10.311 13.287 ( -10.606 13.436 0.000) 17.118 13.658 ( -0.422 -7.655 0.000) 7.667 13.688 ( -2.345 -9.246 0.000) 9.539 14.284 ( 4.231 20.692 0.000) 21.120 14.385 ( -5.252 21.625 0.000) 22.254 14.811 ( 0.056 -7.286 0.000) 7.287 14.831 ( -1.684 -5.639 0.000) 5.885 15.203 ( 4.818 -8.877 0.000) 10.101 15.308 ( -4.920 -1.556 0.000) 5.160 17.608 ( 0.214 11.509 0.000) 11.511 17.625 ( -1.152 11.368 0.000) 11.426 18.681 ( 1.892 6.858 0.000) 7.115 18.696 ( 0.214 6.623 0.000) 6.627 20.950 ( 2.635 -22.489 0.000) 22.643 20.994 ( -1.564 -21.597 0.000) 21.654 22.463 ( 2.881 -19.109 0.000) 19.325 22.514 ( -1.559 -19.698 0.000) 19.759 22.690 ( 0.711 -1.157 0.000) 1.358 22.723 ( -2.130 -1.498 0.000) 2.604 23.248 ( 1.583 4.041 0.000) 4.339 23.270 ( -0.613 6.246 0.000) 6.276 28.155 ( -0.236 4.617 0.000) 4.623 28.157 ( -0.370 4.591 0.000) 4.606 28.403 ( 1.368 -0.652 0.000) 1.516 28.418 ( -0.068 -1.112 0.000) 1.114 29.758 ( 23.470 64.011 0.000) 68.178 30.525 ( -50.233 72.415 0.000) 88.132 33.385 ( 8.416 9.369 0.000) 12.594 33.513 ( -2.085 9.519 0.000) 9.745 33.552 ( 0.940 10.011 0.000) 10.055 33.642 ( -8.708 8.705 0.000) 12.313 34.096 ( 0.731 -4.288 0.000) 4.350 34.119 ( -1.454 -1.865 0.000) 2.365 38.031 ( 1.052 -6.541 0.000) 6.625 38.051 ( -0.897 -6.084 0.000) 6.150 38.519 ( 11.998 -12.073 0.000) 17.021 38.721 ( -7.496 -10.980 0.000) 13.294 39.404 ( 4.793 -2.611 0.000) 5.458 39.509 ( -4.663 -3.354 0.000) 5.744 39.832 ( 9.112 -17.799 0.000) 19.995 39.940 ( -1.833 -15.069 0.000) 15.180 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 0.000 26.066 0.000) 26.066 2.476 ( 0.000 38.407 0.000) 38.407 2.665 ( 0.000 28.926 0.000) 28.926 2.782 ( 0.000 -4.452 0.000) 4.452 3.066 ( 0.000 -10.795 0.000) 10.795 3.259 ( 0.000 -8.160 0.000) 8.160 3.445 ( 0.000 13.151 0.000) 13.151 3.618 ( 0.000 6.403 0.000) 6.403 3.877 ( 0.000 -10.949 0.000) 10.949 4.192 ( 0.000 2.550 0.000) 2.550 4.305 ( 0.000 -0.760 0.000) 0.760 4.307 ( 0.000 -4.289 0.000) 4.289 5.228 ( 0.000 11.197 0.000) 11.197 5.245 ( 0.000 11.654 0.000) 11.654 5.648 ( 0.000 20.637 0.000) 20.637 5.908 ( 0.000 2.081 0.000) 2.081 6.133 ( 0.000 15.023 0.000) 15.023 6.235 ( 0.000 34.741 0.000) 34.741 6.373 ( 0.000 5.388 0.000) 5.388 6.536 ( 0.000 -0.631 0.000) 0.631 6.881 ( 0.000 37.227 0.000) 37.227 6.921 ( 0.000 -19.549 0.000) 19.549 7.183 ( 0.000 -16.740 0.000) 16.740 7.365 ( 0.000 61.341 0.000) 61.341 7.952 ( 0.000 29.923 0.000) 29.923 8.113 ( 0.000 -7.218 0.000) 7.218 8.280 ( 0.000 44.010 0.000) 44.010 8.700 ( 0.000 29.336 0.000) 29.336 9.630 ( 0.000 14.185 0.000) 14.185 9.771 ( 0.000 15.250 0.000) 15.250 9.926 ( 0.000 8.517 0.000) 8.517 9.981 ( 0.000 4.196 0.000) 4.196 10.751 ( 0.000 -6.618 0.000) 6.618 10.864 ( 0.000 -4.077 0.000) 4.077 10.904 ( 0.000 -3.082 0.000) 3.082 10.934 ( 0.000 -20.288 0.000) 20.288 11.600 ( 0.000 -21.989 0.000) 21.989 11.838 ( 0.000 -26.689 0.000) 26.689 11.973 ( 0.000 -28.288 0.000) 28.288 12.010 ( 0.000 -19.235 0.000) 19.235 12.495 ( 0.000 7.186 0.000) 7.186 12.604 ( 0.000 14.964 0.000) 14.964 13.182 ( 0.000 4.078 0.000) 4.078 13.318 ( 0.000 -9.575 0.000) 9.575 13.554 ( 0.000 -10.718 0.000) 10.718 14.004 ( 0.000 2.193 0.000) 2.193 14.358 ( 0.000 -15.403 0.000) 15.403 14.374 ( 0.000 -9.471 0.000) 9.471 14.661 ( 0.000 5.072 0.000) 5.072 15.094 ( 0.000 7.947 0.000) 7.947 15.138 ( 0.000 12.204 0.000) 12.204 15.608 ( 0.000 3.660 0.000) 3.660 17.970 ( 0.000 18.857 0.000) 18.857 17.970 ( 0.000 18.843 0.000) 18.843 18.870 ( 0.000 21.065 0.000) 21.065 18.908 ( 0.000 15.159 0.000) 15.159 20.324 ( 0.000 -24.856 0.000) 24.856 20.590 ( 0.000 -20.448 0.000) 20.448 21.898 ( 0.000 -29.473 0.000) 29.473 22.040 ( 0.000 -29.326 0.000) 29.326 22.733 ( 0.000 2.965 0.000) 2.965 22.759 ( 0.000 0.516 0.000) 0.516 23.169 ( 0.000 -2.182 0.000) 2.182 23.338 ( 0.000 -3.063 0.000) 3.063 28.263 ( 0.000 3.263 0.000) 3.263 28.269 ( 0.000 3.215 0.000) 3.215 28.323 ( 0.000 -0.986 0.000) 0.986 28.365 ( 0.000 -1.824 0.000) 1.824 30.500 ( 0.000 58.661 0.000) 58.661 33.163 ( 0.000 16.397 0.000) 16.397 33.397 ( 0.000 9.297 0.000) 9.297 33.728 ( 0.000 7.866 0.000) 7.866 33.744 ( 0.000 9.080 0.000) 9.080 33.896 ( 0.000 -11.411 0.000) 11.411 34.228 ( 0.000 3.136 0.000) 3.136 34.323 ( 0.000 -0.531 0.000) 0.531 37.530 ( 0.000 0.104 0.000) 0.104 37.912 ( 0.000 -7.953 0.000) 7.953 37.971 ( 0.000 -3.026 0.000) 3.026 38.625 ( 0.000 -13.956 0.000) 13.956 39.247 ( 0.000 -1.702 0.000) 1.702 39.293 ( 0.000 -2.809 0.000) 2.809 39.536 ( 0.000 -4.024 0.000) 4.024 39.718 ( 0.000 -9.894 0.000) 9.894 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.20 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 15.427 23.462 0.000) 28.080 2.504 ( 1.474 32.982 0.000) 33.015 2.708 ( 3.560 28.634 0.000) 28.854 2.759 ( -1.655 2.551 0.000) 3.041 3.153 ( 7.109 -9.542 0.000) 11.899 3.284 ( 2.120 -6.334 0.000) 6.679 3.420 ( -1.866 12.276 0.000) 12.417 3.589 ( -2.837 5.916 0.000) 6.561 3.896 ( 2.157 -11.133 0.000) 11.341 4.156 ( -3.093 1.450 0.000) 3.416 4.295 ( -0.896 -4.443 0.000) 4.532 4.332 ( 2.012 -2.277 0.000) 3.038 5.210 ( -1.728 10.864 0.000) 11.001 5.227 ( -1.866 10.267 0.000) 10.436 5.596 ( -4.183 18.598 0.000) 19.063 5.738 ( -12.349 3.344 0.000) 12.794 6.145 ( 1.001 17.483 0.000) 17.511 6.229 ( -0.631 33.449 0.000) 33.455 6.406 ( 2.844 7.184 0.000) 7.726 6.596 ( 2.654 3.914 0.000) 4.729 6.889 ( 2.148 2.896 0.000) 3.605 6.976 ( 4.440 14.011 0.000) 14.697 7.152 ( -2.521 -15.409 0.000) 15.614 7.353 ( -1.646 57.820 0.000) 57.844 7.905 ( -3.149 30.621 0.000) 30.783 8.035 ( -6.380 -3.595 0.000) 7.323 8.378 ( 7.660 38.547 0.000) 39.300 8.710 ( 0.235 27.886 0.000) 27.887 9.650 ( 1.941 15.905 0.000) 16.023 9.798 ( 1.738 16.105 0.000) 16.199 9.926 ( 0.491 7.739 0.000) 7.754 10.005 ( 1.756 4.367 0.000) 4.707 10.688 ( -4.699 -8.241 0.000) 9.486 10.732 ( -6.891 -3.414 0.000) 7.690 10.970 ( 2.479 -17.440 0.000) 17.615 10.999 ( 3.647 -6.078 0.000) 7.088 11.601 ( 0.248 -21.805 0.000) 21.806 11.782 ( -4.222 -23.997 0.000) 24.366 11.981 ( 0.805 -27.447 0.000) 27.458 12.027 ( 0.887 -22.079 0.000) 22.097 12.517 ( 2.011 7.485 0.000) 7.750 12.621 ( 1.048 13.157 0.000) 13.199 13.214 ( 3.329 6.078 0.000) 6.930 13.336 ( 1.637 -9.197 0.000) 9.342 13.527 ( -2.259 -10.935 0.000) 11.165 13.872 ( -10.791 4.192 0.000) 11.577 14.412 ( 4.478 -17.037 0.000) 17.616 14.420 ( 3.248 -10.325 0.000) 10.823 14.657 ( -0.030 9.294 0.000) 9.294 15.051 ( -7.523 13.891 0.000) 15.797 15.131 ( 3.377 7.163 0.000) 7.919 15.531 ( -6.297 4.636 0.000) 7.820 17.944 ( -1.725 19.240 0.000) 19.317 17.958 ( -1.046 18.854 0.000) 18.883 18.899 ( 2.024 19.114 0.000) 19.221 18.915 ( 0.573 15.167 0.000) 15.178 20.375 ( 4.191 -24.509 0.000) 24.865 20.579 ( -1.074 -20.697 0.000) 20.725 21.916 ( 1.606 -29.443 0.000) 29.487 22.033 ( -0.688 -29.443 0.000) 29.451 22.717 ( -1.071 2.921 0.000) 3.111 22.747 ( -1.055 0.812 0.000) 1.332 23.197 ( 2.235 -2.943 0.000) 3.696 23.325 ( -1.150 -3.310 0.000) 3.505 28.248 ( -1.206 2.735 0.000) 2.990 28.251 ( -0.928 2.996 0.000) 3.136 28.352 ( 1.901 -0.702 0.000) 2.027 28.378 ( 0.939 -1.551 0.000) 1.813 30.625 ( 11.923 59.222 0.000) 60.410 32.739 ( -38.426 31.229 0.000) 49.515 33.442 ( 4.023 8.156 0.000) 9.094 33.718 ( -1.019 6.907 0.000) 6.981 33.746 ( 0.268 9.085 0.000) 9.089 33.921 ( 2.288 -9.590 0.000) 9.859 34.042 ( -14.930 5.041 0.000) 15.758 34.195 ( -3.921 3.353 0.000) 5.159 37.782 ( 13.161 -6.721 0.000) 14.777 37.964 ( -0.625 -3.159 0.000) 3.220 37.975 ( 8.656 -8.771 0.000) 12.323 38.587 ( -3.519 -13.575 0.000) 14.024 39.275 ( 2.571 -1.938 0.000) 3.220 39.377 ( 7.035 -5.954 0.000) 9.217 39.510 ( -2.420 -3.798 0.000) 4.503 39.708 ( -1.021 -10.561 0.000) 10.610 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 15.757 18.697 0.000) 24.451 2.450 ( -7.766 17.766 0.000) 19.390 2.759 ( 1.829 22.549 0.000) 22.623 2.775 ( 1.476 27.885 0.000) 27.924 3.319 ( 7.752 -2.717 0.000) 8.215 3.339 ( 2.637 -1.285 0.000) 2.933 3.386 ( -1.301 5.417 0.000) 5.571 3.487 ( -6.745 2.965 0.000) 7.367 3.984 ( 5.471 -8.882 0.000) 10.432 4.081 ( -3.607 -2.675 0.000) 4.490 4.292 ( 1.398 -5.615 0.000) 5.786 4.347 ( -1.718 -5.498 0.000) 5.760 5.161 ( -2.216 9.786 0.000) 10.034 5.164 ( -2.932 7.844 0.000) 8.374 5.513 ( -2.429 14.900 0.000) 15.096 5.531 ( -5.023 10.196 0.000) 11.366 6.173 ( 1.588 23.260 0.000) 23.314 6.207 ( -1.396 29.283 0.000) 29.316 6.486 ( 4.408 9.190 0.000) 10.192 6.578 ( -3.578 8.336 0.000) 9.071 6.991 ( 5.614 -19.621 0.000) 20.408 7.086 ( -3.544 -17.624 0.000) 17.976 7.102 ( 7.573 40.412 0.000) 41.115 7.269 ( -6.473 50.565 0.000) 50.978 7.858 ( -0.617 24.151 0.000) 24.159 7.900 ( -4.757 8.767 0.000) 9.974 8.552 ( 7.664 31.773 0.000) 32.685 8.678 ( -3.677 27.807 0.000) 28.049 9.715 ( 3.879 18.060 0.000) 18.472 9.792 ( -2.593 17.890 0.000) 18.077 9.976 ( 3.619 6.172 0.000) 7.154 10.027 ( -0.457 5.207 0.000) 5.227 10.598 ( -2.573 -7.860 0.000) 8.270 10.611 ( -3.705 -5.380 0.000) 6.533 11.019 ( 1.862 -13.988 0.000) 14.111 11.039 ( 0.222 -10.108 0.000) 10.111 11.622 ( 2.013 -21.368 0.000) 21.462 11.689 ( -4.032 -21.762 0.000) 22.132 12.006 ( 1.341 -25.934 0.000) 25.969 12.030 ( -0.683 -24.491 0.000) 24.500 12.573 ( 2.889 7.930 0.000) 8.440 12.622 ( -1.257 9.634 0.000) 9.715 13.338 ( 7.823 10.069 0.000) 12.751 13.382 ( 2.350 -7.112 0.000) 7.490 13.473 ( -1.919 -11.354 0.000) 11.515 13.607 ( -12.478 6.041 0.000) 13.864 14.483 ( 2.262 -14.053 0.000) 14.234 14.497 ( 1.801 -21.088 0.000) 21.165 14.696 ( 4.895 18.892 0.000) 19.516 14.860 ( -9.249 16.571 0.000) 18.977 15.233 ( 5.978 5.870 0.000) 8.379 15.378 ( -7.316 5.243 0.000) 9.001 17.921 ( -0.218 19.205 0.000) 19.206 17.932 ( -1.093 18.951 0.000) 18.982 18.929 ( 0.541 15.439 0.000) 15.449 18.930 ( 0.616 16.595 0.000) 16.607 20.471 ( 4.144 -23.152 0.000) 23.520 20.542 ( -2.439 -21.585 0.000) 21.723 21.961 ( 2.384 -29.537 0.000) 29.633 22.007 ( -1.755 -29.600 0.000) 29.652 22.704 ( 0.125 2.389 0.000) 2.392 22.720 ( -1.196 1.542 0.000) 1.952 23.248 ( 2.273 -3.818 0.000) 4.443 23.292 ( -1.846 -3.785 0.000) 4.211 28.230 ( -0.356 2.751 0.000) 2.774 28.233 ( -0.556 2.823 0.000) 2.877 28.386 ( 1.057 -1.067 0.000) 1.502 28.394 ( 0.292 -1.332 0.000) 1.364 31.035 ( 26.960 59.154 0.000) 65.008 31.792 ( -42.971 52.375 0.000) 67.747 33.556 ( 6.086 5.201 0.000) 8.006 33.672 ( -3.866 4.034 0.000) 5.587 33.761 ( 1.334 9.752 0.000) 9.843 33.826 ( -5.735 9.118 0.000) 10.772 33.991 ( 4.216 -5.238 0.000) 6.724 34.095 ( -5.142 -0.220 0.000) 5.147 37.905 ( 2.413 -5.198 0.000) 5.731 37.943 ( -1.342 -3.775 0.000) 4.006 38.261 ( 12.709 -12.523 0.000) 17.842 38.472 ( -7.340 -12.949 0.000) 14.884 39.349 ( 4.100 -2.534 0.000) 4.820 39.439 ( -3.979 -3.233 0.000) 5.127 39.543 ( 7.316 -10.659 0.000) 12.928 39.662 ( -3.639 -11.635 0.000) 12.191 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 0.000 21.263 0.000) 21.263 2.746 ( 0.000 0.823 0.000) 0.823 2.765 ( 0.000 -11.451 0.000) 11.451 2.912 ( 0.000 -1.871 0.000) 1.871 3.268 ( 0.000 19.606 0.000) 19.606 3.392 ( 0.000 26.976 0.000) 26.976 3.672 ( 0.000 -8.830 0.000) 8.830 3.677 ( 0.000 12.641 0.000) 12.641 3.809 ( 0.000 11.902 0.000) 11.902 4.130 ( 0.000 -7.530 0.000) 7.530 4.196 ( 0.000 -7.185 0.000) 7.185 4.292 ( 0.000 -3.534 0.000) 3.534 5.422 ( 0.000 9.453 0.000) 9.453 5.466 ( 0.000 10.182 0.000) 10.182 5.899 ( 0.000 -16.852 0.000) 16.852 5.926 ( 0.000 1.660 0.000) 1.660 6.040 ( 0.000 18.361 0.000) 18.361 6.067 ( 0.000 -19.408 0.000) 19.408 6.470 ( 0.000 -22.089 0.000) 22.089 6.607 ( 0.000 -6.136 0.000) 6.136 6.870 ( 0.000 15.794 0.000) 15.794 7.163 ( 0.000 0.909 0.000) 0.909 7.261 ( 0.000 18.680 0.000) 18.680 7.831 ( 0.000 -8.910 0.000) 8.910 8.689 ( 0.000 52.628 0.000) 52.628 8.932 ( 0.000 52.953 0.000) 52.953 9.329 ( 0.000 53.530 0.000) 53.530 9.458 ( 0.000 42.461 0.000) 42.461 9.922 ( 0.000 14.164 0.000) 14.164 9.933 ( 0.000 -9.624 0.000) 9.624 10.019 ( 0.000 0.091 0.000) 0.091 10.092 ( 0.000 15.596 0.000) 15.596 10.545 ( 0.000 -17.105 0.000) 17.105 10.683 ( 0.000 -0.231 0.000) 0.231 10.770 ( 0.000 -6.298 0.000) 6.298 10.805 ( 0.000 -5.955 0.000) 5.955 11.109 ( 0.000 -24.776 0.000) 24.776 11.239 ( 0.000 -30.292 0.000) 30.292 11.315 ( 0.000 -35.790 0.000) 35.790 11.537 ( 0.000 -25.692 0.000) 25.692 12.679 ( 0.000 10.026 0.000) 10.026 12.867 ( 0.000 11.091 0.000) 11.091 13.110 ( 0.000 -10.639 0.000) 10.639 13.242 ( 0.000 -2.509 0.000) 2.509 13.385 ( 0.000 -0.856 0.000) 0.856 13.902 ( 0.000 -21.418 0.000) 21.418 14.041 ( 0.000 1.894 0.000) 1.894 14.206 ( 0.000 -6.836 0.000) 6.836 14.929 ( 0.000 13.535 0.000) 13.535 15.198 ( 0.000 1.564 0.000) 1.564 15.374 ( 0.000 10.432 0.000) 10.432 15.632 ( 0.000 -1.463 0.000) 1.463 18.411 ( 0.000 24.013 0.000) 24.013 18.423 ( 0.000 25.019 0.000) 25.019 19.170 ( 0.000 3.978 0.000) 3.978 19.231 ( 0.000 3.761 0.000) 3.761 19.982 ( 0.000 1.563 0.000) 1.563 20.313 ( 0.000 -0.770 0.000) 0.770 21.218 ( 0.000 -36.364 0.000) 36.364 21.369 ( 0.000 -35.371 0.000) 35.371 22.819 ( 0.000 5.461 0.000) 5.461 22.820 ( 0.000 5.454 0.000) 5.454 23.082 ( 0.000 -5.912 0.000) 5.912 23.192 ( 0.000 -10.056 0.000) 10.056 28.306 ( 0.000 1.173 0.000) 1.173 28.307 ( 0.000 0.710 0.000) 0.710 28.309 ( 0.000 -0.283 0.000) 0.283 28.336 ( 0.000 -1.050 0.000) 1.050 31.655 ( 0.000 53.252 0.000) 53.252 33.301 ( 0.000 -22.740 0.000) 22.740 33.485 ( 0.000 14.450 0.000) 14.450 33.799 ( 0.000 4.726 0.000) 4.726 33.815 ( 0.000 0.013 0.000) 0.013 33.885 ( 0.000 4.173 0.000) 4.173 34.289 ( 0.000 2.589 0.000) 2.589 34.321 ( 0.000 0.344 0.000) 0.344 37.553 ( 0.000 2.265 0.000) 2.265 37.754 ( 0.000 -7.252 0.000) 7.252 37.974 ( 0.000 3.528 0.000) 3.528 38.344 ( 0.000 -13.083 0.000) 13.083 39.220 ( 0.000 -0.860 0.000) 0.860 39.243 ( 0.000 -1.988 0.000) 1.988 39.473 ( 0.000 -1.942 0.000) 1.942 39.550 ( 0.000 -6.243 0.000) 6.243 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 12.891 20.424 0.000) 24.152 2.744 ( -0.149 4.082 0.000) 4.085 2.877 ( 9.181 -9.142 0.000) 12.956 2.969 ( 4.485 -1.898 0.000) 4.870 3.296 ( 2.784 16.849 0.000) 17.078 3.412 ( 1.760 24.543 0.000) 24.606 3.647 ( -2.669 13.492 0.000) 13.753 3.679 ( 1.264 -9.681 0.000) 9.764 3.764 ( -4.070 10.739 0.000) 11.484 4.124 ( -2.124 -5.333 0.000) 5.740 4.182 ( -1.161 -7.246 0.000) 7.339 4.247 ( -3.256 -6.589 0.000) 7.349 5.411 ( -1.024 10.207 0.000) 10.258 5.415 ( -4.250 9.046 0.000) 9.995 5.770 ( -5.548 -0.630 0.000) 5.584 5.892 ( -7.712 5.594 0.000) 9.528 6.039 ( 5.422 -9.223 0.000) 10.699 6.177 ( 4.313 -6.589 0.000) 7.875 6.470 ( 0.113 -21.555 0.000) 21.555 6.574 ( -2.817 -8.082 0.000) 8.559 6.923 ( 4.373 15.176 0.000) 15.793 7.215 ( 4.615 0.279 0.000) 4.623 7.223 ( -3.272 17.982 0.000) 18.277 7.748 ( -7.246 -7.857 0.000) 10.688 8.710 ( 1.923 52.846 0.000) 52.881 8.903 ( -2.504 53.241 0.000) 53.300 9.343 ( 1.314 50.712 0.000) 50.729 9.446 ( -1.012 41.388 0.000) 41.400 9.929 ( 1.238 -0.662 0.000) 1.404 10.006 ( 5.564 7.017 0.000) 8.955 10.012 ( -0.585 -0.269 0.000) 0.644 10.127 ( 2.811 15.543 0.000) 15.795 10.532 ( -1.534 -10.315 0.000) 10.428 10.664 ( -6.595 -2.823 0.000) 7.174 10.693 ( 1.373 -5.784 0.000) 5.945 10.839 ( 0.207 -10.153 0.000) 10.156 11.113 ( 0.537 -24.607 0.000) 24.613 11.221 ( -1.566 -29.218 0.000) 29.260 11.343 ( 2.364 -34.492 0.000) 34.573 11.519 ( -1.630 -26.834 0.000) 26.883 12.700 ( 1.859 9.859 0.000) 10.033 12.855 ( -1.198 10.209 0.000) 10.279 13.129 ( 1.711 -10.715 0.000) 10.850 13.262 ( 0.618 -8.148 0.000) 8.172 13.400 ( 2.885 5.834 0.000) 6.508 13.954 ( -7.256 4.172 0.000) 8.369 13.962 ( 5.094 -20.679 0.000) 21.297 14.214 ( -0.052 -9.178 0.000) 9.178 14.955 ( 2.454 13.857 0.000) 14.072 15.228 ( 2.781 1.428 0.000) 3.126 15.313 ( -5.308 11.295 0.000) 12.480 15.573 ( -5.003 -0.757 0.000) 5.060 18.396 ( -1.067 24.628 0.000) 24.651 18.412 ( -0.936 25.127 0.000) 25.145 19.174 ( 0.385 3.551 0.000) 3.572 19.224 ( -0.624 2.963 0.000) 3.028 20.041 ( 4.896 1.078 0.000) 5.014 20.299 ( -1.396 -0.637 0.000) 1.534 21.239 ( 1.823 -36.069 0.000) 36.115 21.362 ( -0.758 -35.381 0.000) 35.389 22.805 ( -1.048 5.708 0.000) 5.803 22.810 ( -0.738 5.511 0.000) 5.560 23.093 ( 0.894 -6.793 0.000) 6.852 23.178 ( -1.178 -9.922 0.000) 9.992 28.286 ( -0.785 1.325 0.000) 1.541 28.294 ( -0.814 1.496 0.000) 1.703 28.336 ( 1.243 -0.993 0.000) 1.591 28.349 ( 0.813 -1.388 0.000) 1.609 31.770 ( 10.844 51.998 0.000) 53.116 33.267 ( -20.583 21.187 0.000) 29.539 33.342 ( 3.748 -21.076 0.000) 21.406 33.763 ( -4.921 -2.904 0.000) 5.714 33.838 ( 3.523 4.273 0.000) 5.539 33.899 ( 1.324 4.392 0.000) 4.587 34.146 ( -9.534 5.400 0.000) 10.957 34.252 ( -5.392 1.369 0.000) 5.563 37.698 ( 9.715 -1.611 0.000) 9.847 37.815 ( 6.527 -6.673 0.000) 9.334 37.961 ( -1.194 3.130 0.000) 3.351 38.315 ( -2.857 -12.687 0.000) 13.005 39.245 ( 2.264 -0.897 0.000) 2.436 39.285 ( 3.709 -3.179 0.000) 4.885 39.450 ( -2.085 -1.795 0.000) 2.751 39.533 ( -1.684 -6.469 0.000) 6.684 ======================= Grid point 22 (15/72) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 11.239 18.016 0.000) 21.234 2.721 ( -2.980 11.343 0.000) 11.728 3.057 ( 4.988 -2.555 0.000) 5.604 3.063 ( 3.281 -0.567 0.000) 3.330 3.402 ( 7.155 8.352 0.000) 10.998 3.462 ( 2.509 16.584 0.000) 16.773 3.575 ( -3.262 17.365 0.000) 17.668 3.632 ( -7.990 11.613 0.000) 14.096 3.774 ( 8.414 -11.056 0.000) 13.893 3.991 ( -9.578 -6.790 0.000) 11.740 4.160 ( -0.374 -7.751 0.000) 7.760 4.185 ( -2.546 -9.767 0.000) 10.093 5.344 ( -0.844 11.043 0.000) 11.075 5.374 ( -2.356 11.838 0.000) 12.070 5.703 ( -0.563 5.460 0.000) 5.489 5.749 ( -4.866 6.765 0.000) 8.333 6.154 ( 4.987 -8.805 0.000) 10.119 6.222 ( -0.612 -7.824 0.000) 7.848 6.477 ( 0.596 -19.062 0.000) 19.072 6.508 ( -2.613 -13.635 0.000) 13.883 7.030 ( 5.159 14.979 0.000) 15.843 7.136 ( -4.624 16.274 0.000) 16.918 7.353 ( 8.150 -1.760 0.000) 8.338 7.553 ( -9.987 -5.027 0.000) 11.181 8.766 ( 3.073 53.283 0.000) 53.371 8.837 ( -3.420 53.492 0.000) 53.601 9.380 ( 1.912 45.263 0.000) 45.303 9.418 ( -1.569 41.562 0.000) 41.591 9.963 ( 1.671 -2.826 0.000) 3.283 9.994 ( -1.133 -1.911 0.000) 2.222 10.137 ( 5.479 13.160 0.000) 14.255 10.183 ( 1.364 15.930 0.000) 15.989 10.489 ( -1.430 -3.110 0.000) 3.423 10.527 ( -5.187 -1.907 0.000) 5.526 10.745 ( 3.118 -11.517 0.000) 11.932 10.810 ( -2.555 -12.297 0.000) 12.560 11.136 ( 1.604 -25.172 0.000) 25.223 11.179 ( -2.176 -27.014 0.000) 27.101 11.405 ( 3.179 -32.048 0.000) 32.205 11.471 ( -2.779 -29.374 0.000) 29.505 12.753 ( 2.866 9.466 0.000) 9.891 12.814 ( -2.582 9.347 0.000) 9.697 13.178 ( 2.701 -11.013 0.000) 11.339 13.236 ( -2.439 -11.482 0.000) 11.738 13.540 ( 9.308 10.021 0.000) 13.678 13.759 ( -10.308 7.931 0.000) 13.006 14.087 ( 5.717 -18.168 0.000) 19.046 14.183 ( -3.010 -13.783 0.000) 14.107 15.037 ( 5.222 14.088 0.000) 15.025 15.173 ( -7.045 13.076 0.000) 14.853 15.315 ( 5.210 1.019 0.000) 5.309 15.444 ( -6.484 0.309 0.000) 6.491 18.380 ( -0.166 25.304 0.000) 25.305 18.390 ( -0.928 25.341 0.000) 25.358 19.187 ( 0.801 2.659 0.000) 2.778 19.206 ( -0.972 2.235 0.000) 2.437 20.157 ( 5.263 0.225 0.000) 5.268 20.250 ( -3.265 -0.314 0.000) 3.280 21.288 ( 2.452 -35.608 0.000) 35.692 21.335 ( -1.779 -35.416 0.000) 35.460 22.788 ( -0.326 5.854 0.000) 5.863 22.793 ( -0.665 5.674 0.000) 5.713 23.116 ( 1.274 -8.343 0.000) 8.440 23.147 ( -1.559 -9.420 0.000) 9.548 28.276 ( -0.142 1.951 0.000) 1.956 28.279 ( -0.457 1.970 0.000) 2.022 28.357 ( 0.643 -1.785 0.000) 1.897 28.361 ( 0.239 -1.876 0.000) 1.891 32.124 ( 22.023 47.178 0.000) 52.065 32.690 ( -29.422 36.428 0.000) 46.826 33.457 ( 6.795 -16.261 0.000) 17.624 33.619 ( -7.793 -9.443 0.000) 12.244 33.923 ( 3.170 5.805 0.000) 6.614 33.962 ( 5.642 2.374 0.000) 6.121 33.998 ( -4.499 7.094 0.000) 8.401 34.110 ( -7.333 0.943 0.000) 7.393 37.840 ( 4.612 -0.736 0.000) 4.670 37.919 ( -2.790 1.755 0.000) 3.296 38.031 ( 10.691 -9.603 0.000) 14.371 38.216 ( -6.476 -11.629 0.000) 13.311 39.310 ( 3.600 -1.109 0.000) 3.767 39.383 ( 4.870 -5.421 0.000) 7.287 39.388 ( -3.467 -1.453 0.000) 3.759 39.476 ( -3.582 -6.571 0.000) 7.484 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( 0.000 -15.049 0.000) 15.049 2.499 ( 0.000 15.049 0.000) 15.049 2.808 ( 0.000 -4.936 0.000) 4.936 2.808 ( 0.000 4.936 0.000) 4.936 3.514 ( 0.000 -7.520 0.000) 7.520 3.514 ( 0.000 7.520 0.000) 7.520 3.890 ( 0.000 -17.397 0.000) 17.397 3.890 ( 0.000 17.397 0.000) 17.397 3.983 ( 0.000 -14.247 0.000) 14.247 3.983 ( 0.000 14.247 0.000) 14.247 4.092 ( 0.000 -14.769 0.000) 14.769 4.092 ( 0.000 14.769 0.000) 14.769 5.646 ( 0.000 -8.513 0.000) 8.513 5.646 ( 0.000 8.513 0.000) 8.513 5.677 ( 0.000 -16.506 0.000) 16.506 5.677 ( 0.000 16.506 0.000) 16.506 6.079 ( 0.000 -14.486 0.000) 14.486 6.079 ( 0.000 14.486 0.000) 14.486 6.381 ( 0.000 -14.518 0.000) 14.518 6.381 ( 0.000 14.518 0.000) 14.518 7.096 ( 0.000 -6.938 0.000) 6.938 7.096 ( 0.000 6.938 0.000) 6.938 7.598 ( 0.000 -13.648 0.000) 13.648 7.598 ( 0.000 13.648 0.000) 13.648 9.545 ( 0.000 -29.654 0.000) 29.654 9.545 ( 0.000 29.654 0.000) 29.654 9.797 ( 0.000 -26.887 0.000) 26.887 9.797 ( 0.000 26.887 0.000) 26.887 10.178 ( 0.000 -2.976 0.000) 2.976 10.178 ( 0.000 2.976 0.000) 2.976 10.261 ( 0.000 -21.519 0.000) 21.519 10.261 ( 0.000 21.519 0.000) 21.519 10.368 ( 0.000 -26.520 0.000) 26.520 10.368 ( 0.000 26.520 0.000) 26.520 10.584 ( 0.000 -3.491 0.000) 3.491 10.584 ( 0.000 3.491 0.000) 3.491 10.810 ( 0.000 -0.073 0.000) 0.073 10.810 ( 0.000 0.073 0.000) 0.073 11.058 ( 0.000 -16.889 0.000) 16.889 11.058 ( 0.000 16.889 0.000) 16.889 12.892 ( 0.000 -10.684 0.000) 10.684 12.892 ( 0.000 10.684 0.000) 10.684 13.076 ( 0.000 -9.836 0.000) 9.836 13.076 ( 0.000 9.836 0.000) 9.836 13.547 ( 0.000 -13.272 0.000) 13.272 13.547 ( 0.000 13.272 0.000) 13.272 14.097 ( 0.000 -3.922 0.000) 3.922 14.097 ( 0.000 3.922 0.000) 3.922 15.143 ( 0.000 -6.921 0.000) 6.921 15.143 ( 0.000 6.921 0.000) 6.921 15.549 ( 0.000 -6.529 0.000) 6.529 15.549 ( 0.000 6.529 0.000) 6.529 18.919 ( 0.000 -24.546 0.000) 24.546 18.919 ( 0.000 24.546 0.000) 24.546 18.934 ( 0.000 -22.712 0.000) 22.712 18.934 ( 0.000 22.712 0.000) 22.712 20.467 ( 0.000 -35.454 0.000) 35.454 20.467 ( 0.000 35.454 0.000) 35.454 20.668 ( 0.000 -30.691 0.000) 30.691 20.668 ( 0.000 30.691 0.000) 30.691 22.947 ( 0.000 -6.819 0.000) 6.819 22.947 ( 0.000 6.819 0.000) 6.819 22.978 ( 0.000 -9.850 0.000) 9.850 22.978 ( 0.000 9.850 0.000) 9.850 28.309 ( 0.000 -0.165 0.000) 0.165 28.309 ( 0.000 0.165 0.000) 0.165 28.321 ( 0.000 -0.519 0.000) 0.519 28.321 ( 0.000 0.519 0.000) 0.519 32.627 ( 0.000 -41.360 0.000) 41.360 32.627 ( 0.000 41.360 0.000) 41.360 33.725 ( 0.000 -8.561 0.000) 8.561 33.725 ( 0.000 8.561 0.000) 8.561 33.899 ( 0.000 -2.793 0.000) 2.793 33.899 ( 0.000 2.793 0.000) 2.793 34.323 ( 0.000 -0.584 0.000) 0.584 34.323 ( 0.000 0.584 0.000) 0.584 37.627 ( 0.000 -5.012 0.000) 5.012 37.627 ( 0.000 5.012 0.000) 5.012 38.110 ( 0.000 -9.508 0.000) 9.508 38.110 ( 0.000 9.508 0.000) 9.508 39.216 ( 0.000 -0.556 0.000) 0.556 39.216 ( 0.000 0.556 0.000) 0.556 39.469 ( 0.000 -1.775 0.000) 1.775 39.469 ( 0.000 1.775 0.000) 1.775 ======================= Grid point 27 (17/72) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.641 ( 11.796 -14.171 0.000) 18.438 2.641 ( 11.796 14.171 0.000) 18.438 2.852 ( 3.700 -6.354 0.000) 7.352 2.852 ( 3.700 6.354 0.000) 7.352 3.509 ( -0.003 -7.381 0.000) 7.381 3.509 ( -0.003 7.381 0.000) 7.381 3.864 ( -2.318 -13.614 0.000) 13.810 3.864 ( -2.318 13.614 0.000) 13.810 3.968 ( -1.249 -14.389 0.000) 14.443 3.968 ( -1.249 14.389 0.000) 14.443 4.055 ( -3.897 -9.499 0.000) 10.268 4.055 ( -3.897 9.499 0.000) 10.268 5.620 ( -1.617 -11.045 0.000) 11.163 5.620 ( -1.617 11.045 0.000) 11.163 5.672 ( -0.542 -15.663 0.000) 15.672 5.672 ( -0.542 15.663 0.000) 15.672 6.099 ( 1.833 -13.310 0.000) 13.436 6.099 ( 1.833 13.310 0.000) 13.436 6.342 ( -3.455 -13.209 0.000) 13.654 6.342 ( -3.455 13.209 0.000) 13.654 7.142 ( 3.962 -6.899 0.000) 7.956 7.142 ( 3.962 6.899 0.000) 7.956 7.537 ( -5.250 -12.481 0.000) 13.540 7.537 ( -5.250 12.481 0.000) 13.540 9.568 ( 2.128 -29.537 0.000) 29.613 9.568 ( 2.128 29.537 0.000) 29.613 9.770 ( -2.388 -27.549 0.000) 27.652 9.770 ( -2.388 27.549 0.000) 27.652 10.180 ( 0.142 -17.477 0.000) 17.478 10.180 ( 0.142 17.477 0.000) 17.478 10.236 ( -1.821 -25.387 0.000) 25.452 10.236 ( -1.821 25.387 0.000) 25.452 10.411 ( 3.843 -22.211 0.000) 22.541 10.411 ( 3.843 22.211 0.000) 22.541 10.619 ( 2.196 -6.202 0.000) 6.579 10.619 ( 2.196 6.202 0.000) 6.579 10.802 ( -0.193 -1.763 0.000) 1.773 10.802 ( -0.193 1.763 0.000) 1.773 11.026 ( -2.868 -16.762 0.000) 17.005 11.026 ( -2.868 16.762 0.000) 17.005 12.910 ( 1.649 -10.643 0.000) 10.770 12.910 ( 1.649 10.643 0.000) 10.770 13.058 ( -1.594 -10.072 0.000) 10.197 13.058 ( -1.594 10.072 0.000) 10.197 13.612 ( 5.758 -13.706 0.000) 14.866 13.612 ( 5.758 13.706 0.000) 14.866 14.057 ( -3.744 -6.247 0.000) 7.283 14.057 ( -3.744 6.247 0.000) 7.283 15.172 ( 2.643 -6.971 0.000) 7.456 15.172 ( 2.643 6.971 0.000) 7.456 15.498 ( -4.501 -6.582 0.000) 7.974 15.498 ( -4.501 6.582 0.000) 7.974 18.914 ( -0.372 -24.736 0.000) 24.739 18.914 ( -0.372 24.736 0.000) 24.739 18.928 ( -0.561 -23.088 0.000) 23.094 18.928 ( -0.561 23.088 0.000) 23.094 20.499 ( 2.758 -34.487 0.000) 34.597 20.499 ( 2.758 34.487 0.000) 34.597 20.659 ( -0.880 -30.862 0.000) 30.875 20.659 ( -0.880 30.862 0.000) 30.875 22.942 ( -0.374 -7.460 0.000) 7.469 22.942 ( -0.374 7.460 0.000) 7.469 22.968 ( -0.846 -9.696 0.000) 9.733 22.968 ( -0.846 9.696 0.000) 9.733 28.312 ( 0.189 -1.291 0.000) 1.305 28.312 ( 0.189 1.291 0.000) 1.305 28.321 ( -0.008 -1.336 0.000) 1.336 28.321 ( -0.008 1.336 0.000) 1.336 32.708 ( 7.514 -39.382 0.000) 40.093 32.708 ( 7.514 39.382 0.000) 40.093 33.607 ( -10.903 -12.224 0.000) 16.380 33.607 ( -10.903 12.224 0.000) 16.380 33.923 ( 2.210 -2.091 0.000) 3.043 33.923 ( 2.210 2.091 0.000) 3.043 34.237 ( -6.579 -2.893 0.000) 7.187 34.237 ( -6.579 2.893 0.000) 7.187 37.714 ( 7.137 -3.047 0.000) 7.761 37.714 ( 7.137 3.047 0.000) 7.761 38.089 ( -2.057 -9.059 0.000) 9.290 38.089 ( -2.057 9.059 0.000) 9.290 39.244 ( 2.476 -0.938 0.000) 2.648 39.244 ( 2.476 0.938 0.000) 2.648 39.448 ( -1.887 -1.879 0.000) 2.663 39.448 ( -1.887 1.879 0.000) 2.663 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.889 ( 8.068 -12.435 0.000) 14.823 2.889 ( 8.068 12.435 0.000) 14.823 2.933 ( 2.592 -9.245 0.000) 9.601 2.933 ( 2.592 9.245 0.000) 9.601 3.562 ( 6.433 -9.094 0.000) 11.139 3.562 ( 6.433 9.094 0.000) 11.139 3.760 ( -8.741 -10.821 0.000) 13.910 3.760 ( -8.741 10.821 0.000) 13.910 3.941 ( -0.874 -14.700 0.000) 14.726 3.941 ( -0.874 14.700 0.000) 14.726 3.955 ( -3.125 -12.341 0.000) 12.730 3.955 ( -3.125 12.341 0.000) 12.730 5.612 ( 1.114 -13.324 0.000) 13.370 5.612 ( 1.114 13.324 0.000) 13.370 5.649 ( -1.691 -13.748 0.000) 13.852 5.649 ( -1.691 13.748 0.000) 13.852 6.157 ( 3.562 -10.555 0.000) 11.140 6.157 ( 3.562 10.555 0.000) 11.140 6.248 ( -4.755 -10.191 0.000) 11.246 6.248 ( -4.755 10.191 0.000) 11.246 7.253 ( 6.187 -7.560 0.000) 9.769 7.253 ( 6.187 7.560 0.000) 9.769 7.398 ( -7.089 -9.777 0.000) 12.076 7.398 ( -7.089 9.777 0.000) 12.076 9.629 ( 3.356 -29.236 0.000) 29.428 9.629 ( 3.356 29.236 0.000) 29.428 9.704 ( -3.476 -28.624 0.000) 28.834 9.704 ( -3.476 28.624 0.000) 28.834 10.184 ( 0.382 -25.903 0.000) 25.906 10.184 ( 0.382 25.903 0.000) 25.906 10.201 ( -1.259 -27.613 0.000) 27.642 10.201 ( -1.259 27.613 0.000) 27.642 10.516 ( 5.368 -15.926 0.000) 16.806 10.516 ( 5.368 15.926 0.000) 16.806 10.615 ( -3.076 -8.465 0.000) 9.007 10.615 ( -3.076 8.465 0.000) 9.007 10.842 ( 4.030 -12.558 0.000) 13.188 10.842 ( 4.030 12.558 0.000) 13.188 10.943 ( -4.694 -16.156 0.000) 16.824 10.943 ( -4.694 16.156 0.000) 16.824 12.957 ( 2.561 -10.528 0.000) 10.835 12.957 ( 2.561 10.528 0.000) 10.835 13.013 ( -2.504 -10.350 0.000) 10.648 13.013 ( -2.504 10.350 0.000) 10.648 13.770 ( 8.259 -13.039 0.000) 15.434 13.770 ( 8.259 13.039 0.000) 15.434 13.939 ( -7.043 -10.171 0.000) 12.371 13.939 ( -7.043 10.171 0.000) 12.371 15.255 ( 4.985 -6.993 0.000) 8.588 15.255 ( 4.985 6.993 0.000) 8.588 15.378 ( -6.134 -6.808 0.000) 9.164 15.378 ( -6.134 6.808 0.000) 9.164 18.909 ( -0.022 -24.683 0.000) 24.683 18.909 ( -0.022 24.683 0.000) 24.683 18.915 ( -0.532 -23.961 0.000) 23.967 18.915 ( -0.532 23.961 0.000) 23.967 20.568 ( 3.280 -32.700 0.000) 32.864 20.568 ( 3.280 32.700 0.000) 32.864 20.628 ( -2.142 -31.452 0.000) 31.524 20.628 ( -2.142 31.452 0.000) 31.524 22.938 ( 0.086 -8.524 0.000) 8.525 22.938 ( 0.086 8.524 0.000) 8.525 22.948 ( -0.844 -9.261 0.000) 9.299 22.948 ( -0.844 9.261 0.000) 9.299 28.316 ( 0.219 -2.078 0.000) 2.090 28.316 ( 0.219 2.078 0.000) 2.090 28.320 ( -0.107 -2.077 0.000) 2.079 28.320 ( -0.107 2.077 0.000) 2.079 32.944 ( 14.237 -33.141 0.000) 36.070 32.944 ( 14.237 33.141 0.000) 36.070 33.291 ( -16.998 -22.706 0.000) 28.364 33.291 ( -16.998 22.706 0.000) 28.364 33.992 ( 4.109 -0.749 0.000) 4.177 33.992 ( 4.109 0.749 0.000) 4.177 34.098 ( -5.804 -2.591 0.000) 6.357 34.098 ( -5.804 2.591 0.000) 6.357 37.882 ( 7.595 -4.818 0.000) 8.994 37.882 ( 7.595 4.818 0.000) 8.994 38.016 ( -4.791 -7.597 0.000) 8.981 38.016 ( -4.791 7.597 0.000) 8.981 39.313 ( 3.698 -1.613 0.000) 4.035 39.313 ( 3.698 1.613 0.000) 4.035 39.391 ( -3.323 -1.957 0.000) 3.857 39.391 ( -3.323 1.957 0.000) 3.857 ======================= Grid point 55 (19/72) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 0.000 26.625) 26.625 0.777 ( 0.000 0.000 38.613) 38.613 1.018 ( 0.000 0.000 47.566) 47.566 2.130 ( 0.000 0.000 34.589) 34.589 2.337 ( 0.000 0.000 4.070) 4.070 2.746 ( 0.000 0.000 -2.729) 2.729 3.027 ( 0.000 0.000 -2.838) 2.838 3.189 ( 0.000 0.000 -2.552) 2.552 3.365 ( 0.000 0.000 -5.962) 5.962 3.502 ( 0.000 0.000 1.564) 1.564 3.645 ( 0.000 0.000 -0.002) 0.002 3.857 ( 0.000 0.000 0.437) 0.437 4.299 ( 0.000 0.000 -6.168) 6.168 4.303 ( 0.000 0.000 -6.967) 6.967 4.401 ( 0.000 0.000 -4.856) 4.856 4.510 ( 0.000 0.000 2.461) 2.461 4.990 ( 0.000 0.000 4.424) 4.424 5.330 ( 0.000 0.000 12.281) 12.281 5.547 ( 0.000 0.000 8.583) 8.583 5.836 ( 0.000 0.000 12.155) 12.155 6.160 ( 0.000 0.000 1.419) 1.419 6.767 ( 0.000 0.000 0.829) 0.829 7.318 ( 0.000 0.000 -3.170) 3.170 7.838 ( 0.000 0.000 -17.752) 17.752 8.049 ( 0.000 0.000 -4.861) 4.861 8.353 ( 0.000 0.000 -22.244) 22.244 8.546 ( 0.000 0.000 -8.079) 8.079 8.554 ( 0.000 0.000 -16.357) 16.357 8.705 ( 0.000 0.000 -7.174) 7.174 8.763 ( 0.000 0.000 -8.643) 8.643 9.239 ( 0.000 0.000 7.471) 7.471 9.256 ( 0.000 0.000 8.183) 8.183 11.195 ( 0.000 0.000 7.896) 7.896 11.398 ( 0.000 0.000 3.664) 3.664 11.588 ( 0.000 0.000 14.112) 14.112 11.651 ( 0.000 0.000 8.848) 8.848 11.847 ( 0.000 0.000 -2.199) 2.199 11.855 ( 0.000 0.000 18.679) 18.679 12.098 ( 0.000 0.000 2.863) 2.863 12.542 ( 0.000 0.000 -4.535) 4.535 12.799 ( 0.000 0.000 6.844) 6.844 12.832 ( 0.000 0.000 -4.983) 4.983 13.004 ( 0.000 0.000 0.213) 0.213 13.667 ( 0.000 0.000 1.359) 1.359 13.679 ( 0.000 0.000 -6.320) 6.320 13.689 ( 0.000 0.000 1.493) 1.493 13.778 ( 0.000 0.000 0.382) 0.382 13.959 ( 0.000 0.000 -1.405) 1.405 14.581 ( 0.000 0.000 -9.496) 9.496 14.755 ( 0.000 0.000 -14.721) 14.721 15.219 ( 0.000 0.000 2.012) 2.012 15.652 ( 0.000 0.000 -4.967) 4.967 17.517 ( 0.000 0.000 10.834) 10.834 18.281 ( 0.000 0.000 3.349) 3.349 18.355 ( 0.000 0.000 2.515) 2.515 18.582 ( 0.000 0.000 -3.713) 3.713 21.503 ( 0.000 0.000 6.076) 6.076 21.750 ( 0.000 0.000 8.017) 8.017 22.545 ( 0.000 0.000 -5.689) 5.689 22.821 ( 0.000 0.000 0.449) 0.449 22.884 ( 0.000 0.000 0.622) 0.622 22.890 ( 0.000 0.000 -5.790) 5.790 22.903 ( 0.000 0.000 -0.459) 0.459 22.992 ( 0.000 0.000 -0.574) 0.574 28.005 ( 0.000 0.000 0.106) 0.106 28.006 ( 0.000 0.000 0.028) 0.028 28.021 ( 0.000 0.000 -0.026) 0.026 28.031 ( 0.000 0.000 -0.067) 0.067 28.679 ( 0.000 0.000 22.063) 22.063 32.251 ( 0.000 0.000 -25.689) 25.689 32.912 ( 0.000 0.000 -0.259) 0.259 33.009 ( 0.000 0.000 4.661) 4.661 33.340 ( 0.000 0.000 4.613) 4.613 33.373 ( 0.000 0.000 5.470) 5.470 34.101 ( 0.000 0.000 -2.818) 2.818 34.155 ( 0.000 0.000 -4.145) 4.145 37.613 ( 0.000 0.000 4.342) 4.342 38.191 ( 0.000 0.000 -2.372) 2.372 38.277 ( 0.000 0.000 2.995) 2.995 39.111 ( 0.000 0.000 -9.279) 9.279 39.402 ( 0.000 0.000 4.259) 4.259 39.425 ( 0.000 0.000 1.242) 1.242 40.195 ( 0.000 0.000 -0.284) 0.284 40.198 ( 0.000 0.000 -0.466) 0.466 ======================= Grid point 56 (20/72) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 18.971 0.000 27.446) 33.364 1.047 ( 31.911 0.000 14.662) 35.118 1.216 ( 18.832 0.000 39.204) 43.492 2.052 ( -6.935 0.000 33.098) 33.817 2.225 ( -10.181 0.000 4.810) 11.260 2.771 ( 2.234 0.000 -2.643) 3.461 2.972 ( -15.975 0.000 -3.162) 16.285 2.997 ( -2.664 0.000 -2.919) 3.951 3.480 ( 6.556 0.000 -3.383) 7.378 3.534 ( 2.954 0.000 1.447) 3.290 3.676 ( 2.328 0.000 -1.016) 2.540 3.837 ( -2.291 0.000 0.227) 2.302 4.285 ( -0.689 0.000 -5.856) 5.896 4.339 ( 2.797 0.000 -5.603) 6.262 4.384 ( -1.524 0.000 -2.358) 2.808 4.509 ( -0.652 0.000 1.809) 1.923 5.006 ( 1.656 0.000 4.795) 5.073 5.374 ( 4.169 0.000 11.493) 12.226 5.453 ( -7.741 0.000 8.446) 11.457 5.784 ( -4.536 0.000 11.477) 12.341 6.237 ( 7.306 0.000 0.907) 7.362 6.905 ( 11.795 0.000 -1.009) 11.838 7.197 ( -12.170 0.000 -1.185) 12.227 7.759 ( -7.284 0.000 -16.455) 17.995 8.061 ( 2.696 0.000 -3.617) 4.511 8.348 ( -0.888 0.000 -20.031) 20.050 8.516 ( -2.036 0.000 -9.565) 9.779 8.545 ( -0.914 0.000 -17.044) 17.068 8.645 ( -2.607 0.000 -6.692) 7.181 8.781 ( -1.614 0.000 -3.317) 3.689 9.186 ( 0.459 0.000 3.117) 3.150 9.333 ( 2.287 0.000 6.207) 6.615 11.208 ( 1.035 0.000 7.746) 7.815 11.323 ( -12.550 0.000 22.073) 25.391 11.415 ( 1.655 0.000 3.754) 4.103 11.625 ( 1.747 0.000 16.369) 16.462 11.723 ( -7.727 0.000 0.951) 7.786 11.835 ( -2.626 0.000 18.055) 18.245 12.253 ( 10.492 0.000 -0.043) 10.492 12.590 ( 3.011 0.000 -3.160) 4.365 12.749 ( -2.251 0.000 4.800) 5.301 12.791 ( -3.834 0.000 -4.561) 5.958 13.041 ( 2.249 0.000 1.453) 2.678 13.423 ( -12.339 0.000 7.837) 14.617 13.658 ( -0.596 0.000 1.286) 1.417 13.680 ( -0.726 0.000 1.253) 1.448 13.806 ( 2.241 0.000 0.313) 2.263 13.946 ( -1.144 0.000 -1.220) 1.673 14.571 ( 0.376 0.000 -13.130) 13.135 14.725 ( -2.721 0.000 -14.414) 14.668 15.392 ( 8.264 0.000 -7.611) 11.235 15.644 ( -1.070 0.000 -5.228) 5.336 17.520 ( 0.465 0.000 11.395) 11.404 17.803 ( -15.007 0.000 22.452) 27.005 18.593 ( 0.952 0.000 -3.849) 3.965 18.615 ( 4.289 0.000 -6.868) 8.097 21.552 ( 2.833 0.000 6.860) 7.422 21.758 ( -0.979 0.000 9.019) 9.072 22.568 ( 2.603 0.000 -6.056) 6.592 22.829 ( 0.702 0.000 0.440) 0.829 22.830 ( -3.800 0.000 -4.401) 5.814 22.879 ( -0.403 0.000 0.585) 0.710 22.909 ( 0.557 0.000 -0.445) 0.713 22.982 ( -0.950 0.000 -0.541) 1.093 28.005 ( 0.033 0.000 0.088) 0.095 28.006 ( 0.031 0.000 0.034) 0.046 28.021 ( 0.049 0.000 -0.022) 0.054 28.030 ( -0.113 0.000 -0.058) 0.127 28.695 ( 2.013 0.000 24.726) 24.808 30.000 ( -78.066 0.000 94.928) 122.905 32.739 ( 7.080 0.000 -23.035) 24.098 33.307 ( -0.785 0.000 0.333) 0.853 33.350 ( -0.102 0.000 4.149) 4.150 33.482 ( -3.368 0.000 -8.179) 8.845 34.136 ( 0.456 0.000 -3.480) 3.510 34.166 ( 0.247 0.000 -3.731) 3.739 38.165 ( 2.482 0.000 -4.047) 4.747 38.263 ( -1.212 0.000 2.753) 3.008 38.384 ( 21.203 0.000 -16.674) 26.974 39.024 ( -5.566 0.000 -7.184) 9.087 39.422 ( 2.739 0.000 4.234) 5.043 39.609 ( 4.435 0.000 -4.830) 6.557 40.242 ( 3.726 0.000 -1.084) 3.881 40.340 ( 7.438 0.000 -10.209) 12.631 ======================= Grid point 57 (21/72) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 22.254 0.000 14.919) 26.792 1.514 ( 17.129 0.000 31.413) 35.779 1.839 ( -12.739 0.000 30.779) 33.311 1.877 ( 33.843 0.000 8.321) 34.851 1.916 ( -18.162 0.000 7.929) 19.818 2.526 ( -25.784 0.000 0.874) 25.799 2.836 ( 3.716 0.000 -2.709) 4.599 2.922 ( -4.042 0.000 -2.902) 4.976 3.613 ( 5.622 0.000 -3.513) 6.629 3.626 ( 5.376 0.000 1.006) 5.470 3.696 ( -1.452 0.000 -3.015) 3.346 3.749 ( -5.577 0.000 0.288) 5.584 4.295 ( 1.629 0.000 -3.129) 3.527 4.341 ( -2.325 0.000 -1.268) 2.648 4.414 ( 3.802 0.000 -1.262) 4.006 4.479 ( -2.108 0.000 1.488) 2.580 5.079 ( 5.743 0.000 5.387) 7.874 5.254 ( -9.813 0.000 6.688) 11.876 5.500 ( 7.080 0.000 10.558) 12.712 5.656 ( -7.032 0.000 10.623) 12.740 6.478 ( 14.949 0.000 1.052) 14.986 6.847 ( -18.388 0.000 1.381) 18.440 7.214 ( 15.730 0.000 -5.949) 16.817 7.534 ( -13.285 0.000 -12.064) 17.945 8.164 ( 6.042 0.000 -7.240) 9.430 8.288 ( -4.826 0.000 -12.346) 13.255 8.495 ( 0.349 0.000 -15.708) 15.712 8.518 ( -1.423 0.000 -17.674) 17.731 8.629 ( 1.337 0.000 -3.501) 3.748 8.698 ( -4.586 0.000 -0.504) 4.614 9.254 ( 4.507 0.000 -0.257) 4.514 9.333 ( -2.181 0.000 2.332) 3.193 11.221 ( 0.213 0.000 12.201) 12.203 11.228 ( 0.134 0.000 9.036) 9.037 11.472 ( 3.648 0.000 3.815) 5.278 11.574 ( -5.921 0.000 3.107) 6.687 11.679 ( 3.214 0.000 17.064) 17.364 11.759 ( -4.013 0.000 17.654) 18.105 12.479 ( 10.063 0.000 -2.071) 10.274 12.656 ( 3.090 0.000 0.035) 3.090 12.669 ( -7.413 0.000 -3.501) 8.198 12.711 ( -1.904 0.000 2.023) 2.778 13.101 ( 3.801 0.000 3.190) 4.962 13.220 ( -7.369 0.000 5.432) 9.155 13.652 ( 0.143 0.000 1.104) 1.113 13.663 ( -0.781 0.000 1.075) 1.329 13.860 ( 2.589 0.000 -0.131) 2.592 13.911 ( -2.086 0.000 -0.734) 2.212 14.599 ( 2.070 0.000 -14.350) 14.499 14.657 ( -3.211 0.000 -14.228) 14.586 15.523 ( 4.594 0.000 -7.138) 8.489 15.602 ( -2.833 0.000 -5.920) 6.562 17.545 ( 2.036 0.000 13.123) 13.280 17.615 ( -4.871 0.000 16.822) 17.513 18.619 ( 1.330 0.000 -4.286) 4.488 18.641 ( -0.496 0.000 -5.043) 5.068 21.617 ( 3.450 0.000 9.284) 9.904 21.698 ( -3.871 0.000 10.529) 11.217 22.650 ( 4.570 0.000 -6.278) 7.765 22.746 ( -4.169 0.000 -5.521) 6.918 22.848 ( 0.961 0.000 0.445) 1.059 22.867 ( -0.762 0.000 0.503) 0.913 22.927 ( 1.124 0.000 -0.434) 1.204 22.955 ( -1.380 0.000 -0.473) 1.459 28.006 ( 0.041 0.000 0.061) 0.073 28.007 ( -0.002 0.000 0.042) 0.042 28.023 ( 0.127 0.000 -0.022) 0.129 28.027 ( -0.165 0.000 -0.038) 0.169 28.796 ( 8.092 0.000 33.715) 34.673 29.088 ( -21.446 0.000 54.833) 58.878 32.957 ( 12.337 0.000 -20.346) 23.794 33.216 ( -9.743 0.000 -12.324) 15.710 33.349 ( 0.136 0.000 4.062) 4.065 33.371 ( -2.894 0.000 1.013) 3.066 34.146 ( 0.588 0.000 -3.203) 3.256 34.160 ( -0.614 0.000 -3.116) 3.176 38.193 ( 1.357 0.000 0.219) 1.375 38.228 ( -1.784 0.000 1.990) 2.672 38.689 ( 10.358 0.000 -9.378) 13.972 38.882 ( -7.805 0.000 -7.518) 10.837 39.505 ( 4.605 0.000 3.260) 5.642 39.598 ( -3.480 0.000 0.841) 3.581 40.333 ( 4.257 0.000 -2.745) 5.065 40.398 ( -1.110 0.000 -6.262) 6.359 ======================= Grid point 60 (22/72) ======================= q-point: ( 0.00 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 17.174 16.356) 23.716 1.119 ( 0.000 22.623 25.355) 33.981 1.846 ( 0.000 40.217 31.167) 50.881 2.331 ( 0.000 31.252 21.914) 38.170 2.965 ( 0.000 31.784 -3.961) 32.030 3.073 ( 0.000 -7.053 -2.231) 7.397 3.412 ( 0.000 15.357 0.222) 15.359 3.508 ( 0.000 62.746 -2.226) 62.786 3.601 ( 0.000 -1.677 2.055) 2.652 3.700 ( 0.000 46.559 -4.483) 46.775 3.918 ( 0.000 35.986 -2.147) 36.050 3.965 ( 0.000 15.243 1.723) 15.340 4.232 ( 0.000 -2.351 -5.346) 5.840 4.334 ( 0.000 0.928 -5.180) 5.263 4.431 ( 0.000 6.064 0.654) 6.099 4.503 ( 0.000 0.397 2.243) 2.278 4.990 ( 0.000 0.876 1.597) 1.822 5.411 ( 0.000 9.183 7.158) 11.643 5.628 ( 0.000 10.520 10.121) 14.598 6.016 ( 0.000 11.947 9.823) 15.467 6.194 ( 0.000 3.058 -1.062) 3.238 6.849 ( 0.000 7.170 -0.725) 7.207 7.154 ( 0.000 -15.429 -8.091) 17.422 7.793 ( 0.000 -5.090 -18.282) 18.977 7.925 ( 0.000 -8.565 -0.900) 8.612 8.102 ( 0.000 -18.678 -12.217) 22.319 8.343 ( 0.000 -4.925 0.670) 4.971 8.428 ( 0.000 -7.647 -7.039) 10.394 8.990 ( 0.000 15.204 -8.678) 17.507 9.124 ( 0.000 23.667 -14.235) 27.619 9.305 ( 0.000 5.777 4.441) 7.287 9.410 ( 0.000 12.163 -0.181) 12.164 11.018 ( 0.000 -9.089 9.113) 12.871 11.218 ( 0.000 -5.793 15.383) 16.438 11.253 ( 0.000 -9.469 9.978) 13.755 11.656 ( 0.000 -4.177 6.751) 7.938 11.905 ( 0.000 9.612 15.735) 18.439 12.101 ( 0.000 -1.406 -0.947) 1.695 12.456 ( 0.000 -5.178 1.770) 5.472 12.592 ( 0.000 -2.016 -7.145) 7.424 12.709 ( 0.000 -5.639 -2.672) 6.240 12.841 ( 0.000 -12.680 2.190) 12.867 12.941 ( 0.000 10.458 -4.272) 11.297 13.609 ( 0.000 -3.819 -0.351) 3.835 13.793 ( 0.000 8.942 1.334) 9.041 13.833 ( 0.000 12.634 -0.509) 12.644 13.879 ( 0.000 -4.827 -4.840) 6.836 14.202 ( 0.000 26.365 -26.567) 37.428 14.628 ( 0.000 4.878 -10.264) 11.364 14.794 ( 0.000 1.731 -11.647) 11.775 15.122 ( 0.000 -3.676 -3.159) 4.847 15.476 ( 0.000 -16.585 -4.234) 17.117 17.561 ( 0.000 4.468 10.413) 11.331 18.005 ( 0.000 -11.246 24.959) 27.376 18.395 ( 0.000 4.244 2.417) 4.884 18.581 ( 0.000 0.537 -3.300) 3.343 21.300 ( 0.000 -17.650 4.270) 18.159 21.535 ( 0.000 -17.883 8.404) 19.760 22.441 ( 0.000 -4.846 -11.700) 12.664 22.679 ( 0.000 -11.988 -7.466) 14.123 22.860 ( 0.000 -7.035 4.114) 8.150 22.935 ( 0.000 -0.189 2.983) 2.989 23.018 ( 0.000 14.320 0.022) 14.320 23.069 ( 0.000 6.422 0.332) 6.431 28.062 ( 0.000 5.077 0.354) 5.089 28.071 ( 0.000 4.572 0.196) 4.576 28.226 ( 0.000 14.718 -3.995) 15.250 28.232 ( 0.000 7.044 -7.846) 10.544 28.872 ( 0.000 18.997 24.154) 30.729 32.336 ( 0.000 8.276 -24.952) 26.289 33.066 ( 0.000 5.552 4.030) 6.860 33.336 ( 0.000 9.627 -7.519) 12.215 33.408 ( 0.000 6.351 3.736) 7.369 33.684 ( 0.000 30.164 -24.498) 38.859 34.108 ( 0.000 0.003 -3.302) 3.302 34.143 ( 0.000 -0.541 -2.726) 2.780 37.604 ( 0.000 -0.829 4.333) 4.412 38.154 ( 0.000 -3.602 -2.093) 4.166 38.223 ( 0.000 -5.017 2.738) 5.716 39.021 ( 0.000 -7.882 -7.642) 10.978 39.375 ( 0.000 -2.277 4.119) 4.707 39.407 ( 0.000 -1.668 1.173) 2.039 39.946 ( 0.000 -13.782 12.137) 18.365 40.124 ( 0.000 -6.902 -0.136) 6.903 ======================= Grid point 61 (23/72) ======================= q-point: ( 0.20 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 29.705 9.934 10.874) 33.156 1.290 ( 14.216 19.277 23.935) 33.861 1.929 ( 5.723 28.461 28.989) 41.026 2.307 ( -0.531 39.999 18.710) 44.162 2.761 ( -14.439 15.141 -1.827) 21.002 3.081 ( -5.223 23.793 1.385) 24.399 3.430 ( 3.035 6.523 -3.018) 7.802 3.523 ( 1.147 57.260 -2.287) 57.317 3.628 ( 2.123 0.501 1.079) 2.433 3.686 ( -1.251 46.783 -3.986) 46.969 3.911 ( -0.460 33.794 -1.088) 33.815 3.956 ( -0.859 17.541 2.069) 17.683 4.241 ( 0.753 -2.137 -5.061) 5.545 4.363 ( 1.995 2.009 -3.299) 4.348 4.394 ( -2.219 4.659 -1.207) 5.300 4.508 ( 0.362 1.842 2.130) 2.839 5.003 ( 1.500 0.710 2.882) 3.326 5.403 ( -2.288 4.989 3.555) 6.539 5.582 ( -2.322 12.512 14.014) 18.930 5.927 ( -6.890 11.370 10.528) 16.958 6.258 ( 6.043 2.048 -0.903) 6.444 6.976 ( 9.668 5.304 -3.896) 11.695 7.050 ( -8.532 -12.550 -3.421) 15.556 7.738 ( -4.734 -4.634 -18.974) 20.097 7.982 ( 4.424 -5.935 -2.906) 7.952 8.102 ( 0.109 -18.296 -11.750) 21.744 8.306 ( -3.670 -8.544 -0.839) 9.337 8.394 ( -3.034 -4.990 -5.535) 8.046 8.942 ( -2.003 16.811 -7.991) 18.721 9.116 ( -2.845 20.016 -6.995) 21.394 9.312 ( 2.761 10.658 -3.150) 11.452 9.454 ( 2.240 10.567 -0.011) 10.801 11.014 ( 0.168 -10.230 8.810) 13.502 11.175 ( -2.609 -6.842 12.195) 14.225 11.323 ( 4.792 -6.286 11.761) 14.170 11.637 ( -2.230 -4.833 7.882) 9.511 11.902 ( 0.085 12.060 14.182) 18.617 12.108 ( -1.284 2.553 1.960) 3.466 12.404 ( -3.879 1.285 -3.777) 5.565 12.601 ( -0.064 -7.174 -2.592) 7.628 12.624 ( -3.598 -0.051 -1.199) 3.793 12.790 ( -3.489 -3.525 0.154) 4.962 12.981 ( 2.543 0.718 0.059) 2.644 13.403 ( -14.857 4.479 5.293) 16.395 13.783 ( -0.501 -1.627 0.294) 1.727 13.816 ( -1.222 8.325 -1.123) 8.489 13.887 ( 0.617 2.082 -3.397) 4.032 13.999 ( -6.940 21.834 -3.873) 23.235 14.624 ( 0.485 5.091 -13.092) 14.055 14.765 ( -2.507 3.046 -12.516) 13.123 15.269 ( 7.331 -8.812 -8.258) 14.128 15.473 ( -0.513 -15.816 -4.574) 16.472 17.563 ( 0.366 4.380 11.013) 11.857 17.793 ( -10.064 0.635 21.952) 24.157 18.551 ( 6.310 -1.962 -1.094) 6.698 18.590 ( 0.834 0.464 -3.297) 3.432 21.351 ( 3.403 -17.697 4.852) 18.663 21.520 ( -1.442 -18.450 8.465) 20.350 22.475 ( 2.944 -5.939 -11.080) 12.912 22.665 ( -1.295 -11.320 -8.192) 14.033 22.851 ( -0.294 -5.644 3.807) 6.815 22.918 ( -1.354 -0.022 3.455) 3.711 23.038 ( 1.355 14.077 0.473) 14.150 23.091 ( 1.137 7.228 -0.288) 7.322 28.061 ( -0.068 4.833 0.314) 4.843 28.069 ( -0.190 4.402 0.184) 4.410 28.233 ( 0.605 14.433 -5.422) 15.429 28.246 ( 1.072 8.920 -7.088) 11.443 28.899 ( 3.122 21.316 26.644) 34.264 30.850 ( -90.147 64.507 44.318) 119.381 32.837 ( 4.166 9.263 -20.106) 22.526 33.374 ( -0.651 5.888 0.030) 5.924 33.410 ( 0.015 5.864 3.742) 6.957 33.561 ( -7.298 7.592 -9.436) 14.140 34.137 ( -0.150 0.160 -2.494) 2.504 34.150 ( 0.342 -1.466 -3.097) 3.444 38.103 ( 6.273 -6.163 -4.329) 9.801 38.211 ( -1.045 -4.829 2.526) 5.549 38.292 ( 20.293 -7.692 -10.644) 24.172 38.957 ( -4.959 -6.439 -7.175) 10.842 39.401 ( 2.813 -1.909 3.856) 5.140 39.568 ( 5.644 -3.823 -4.470) 8.152 40.058 ( 9.620 -19.204 4.394) 21.923 40.157 ( 2.682 -7.938 -0.547) 8.397 ======================= Grid point 62 (24/72) ======================= q-point: ( 0.40 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 15.378 13.471 24.118) 31.617 1.761 ( 20.510 6.960 10.503) 24.071 1.946 ( -0.107 11.143 21.606) 24.311 2.345 ( -16.665 15.716 1.189) 22.937 2.486 ( 10.045 45.974 12.560) 48.706 2.835 ( -16.155 39.189 5.273) 42.715 3.522 ( 3.953 12.991 -4.227) 14.221 3.549 ( 0.913 45.197 -3.562) 45.347 3.652 ( -0.528 23.146 -2.304) 23.266 3.658 ( -0.726 25.518 -1.434) 25.569 3.911 ( 0.588 27.599 0.342) 27.607 3.932 ( -1.193 21.794 1.583) 21.884 4.264 ( 1.540 -0.665 -3.609) 3.980 4.315 ( -3.164 2.810 -1.550) 4.506 4.454 ( 4.131 3.121 -1.665) 5.439 4.510 ( -0.806 3.994 1.085) 4.216 5.074 ( 5.767 0.317 4.725) 7.462 5.254 ( -9.849 1.098 4.115) 10.731 5.622 ( 5.377 12.051 12.801) 18.385 5.767 ( -7.507 10.679 10.904) 17.009 6.456 ( 12.317 -1.588 -0.478) 12.428 6.759 ( -14.953 -7.446 -1.300) 16.755 7.276 ( 14.908 3.950 -7.692) 17.234 7.569 ( -11.305 0.199 -15.724) 19.367 8.085 ( 3.882 -8.995 -5.900) 11.436 8.113 ( 0.787 -14.660 -9.633) 17.560 8.230 ( -1.228 -11.870 -2.515) 12.195 8.299 ( -5.356 -3.659 -4.424) 7.851 8.947 ( 2.343 17.770 -6.372) 19.022 9.026 ( -4.538 18.835 -4.723) 19.941 9.400 ( 4.299 12.197 -5.614) 14.098 9.466 ( -1.391 11.213 -2.860) 11.655 11.043 ( 2.526 -11.178 8.764) 14.427 11.110 ( -3.361 -9.230 10.054) 14.056 11.439 ( 5.694 -4.340 10.889) 13.032 11.556 ( -4.966 -4.533 9.540) 11.671 11.923 ( 2.097 15.497 11.152) 19.207 12.005 ( -5.677 16.011 8.209) 18.867 12.423 ( 5.000 -6.992 -5.739) 10.335 12.536 ( -4.363 -10.938 -2.838) 12.113 12.647 ( 2.520 0.184 0.699) 2.622 12.711 ( -3.500 -1.577 0.847) 3.931 13.046 ( 3.835 -1.624 3.762) 5.612 13.163 ( -7.620 -0.172 6.709) 10.154 13.779 ( 0.168 -2.043 -0.892) 2.235 13.791 ( -0.952 2.340 -1.433) 2.904 13.903 ( 0.843 9.370 -1.472) 9.522 13.926 ( -1.581 14.434 -0.579) 14.531 14.650 ( 1.895 4.767 -13.577) 14.514 14.703 ( -2.936 4.054 -13.013) 13.943 15.384 ( 3.836 -12.014 -7.189) 14.517 15.446 ( -2.051 -14.116 -5.589) 15.321 17.585 ( 1.855 4.123 12.683) 13.465 17.649 ( -4.281 3.604 16.042) 16.990 18.611 ( 0.924 0.121 -3.374) 3.500 18.617 ( 0.724 -0.779 -2.814) 3.008 21.418 ( 2.822 -17.140 6.762) 18.640 21.475 ( -2.524 -17.944 8.096) 19.847 22.551 ( 3.769 -7.910 -10.363) 13.571 22.623 ( -2.702 -9.855 -9.508) 13.958 22.858 ( 0.889 -3.604 3.840) 5.341 22.885 ( -1.535 -1.279 3.954) 4.430 23.069 ( 1.454 12.688 0.616) 12.786 23.095 ( -0.726 10.529 0.162) 10.555 28.061 ( 0.075 4.425 0.259) 4.433 28.064 ( -0.205 4.274 0.216) 4.284 28.250 ( 0.844 14.066 -6.659) 15.585 28.261 ( 0.036 12.177 -7.299) 14.197 29.053 ( 12.717 29.301 34.926) 47.330 29.541 ( -36.382 47.571 47.475) 76.423 33.026 ( 11.622 6.575 -19.568) 23.690 33.278 ( -10.012 5.765 -12.825) 17.261 33.411 ( 0.166 5.894 3.726) 6.975 33.430 ( -2.516 5.736 1.228) 6.383 34.138 ( 0.262 -0.680 -2.352) 2.463 34.146 ( -0.433 -1.244 -2.333) 2.679 38.148 ( 1.408 -4.260 0.274) 4.495 38.181 ( -1.584 -4.438 1.848) 5.061 38.623 ( 11.116 -6.326 -8.655) 15.443 38.821 ( -7.717 -5.861 -7.283) 12.122 39.484 ( 4.489 -1.992 2.951) 5.730 39.573 ( -3.163 -2.408 0.582) 4.017 40.211 ( 3.088 -14.948 -2.097) 15.407 40.215 ( 2.134 -11.755 -1.619) 12.056 ======================= Grid point 65 (25/72) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 23.811 6.291) 24.628 1.661 ( 0.000 29.220 5.098) 29.661 2.357 ( 0.000 23.834 24.113) 33.904 2.905 ( 0.000 -7.978 -1.405) 8.101 2.999 ( 0.000 -8.921 -16.941) 19.146 3.052 ( 0.000 22.897 5.074) 23.453 3.591 ( 0.000 4.725 6.617) 8.131 3.780 ( 0.000 -1.286 18.379) 18.424 3.950 ( 0.000 -3.740 -9.198) 9.929 4.128 ( 0.000 3.379 0.558) 3.424 4.284 ( 0.000 -1.730 -2.462) 3.009 4.425 ( 0.000 -0.694 2.366) 2.466 4.828 ( 0.000 35.155 1.016) 35.169 4.879 ( 0.000 24.962 -1.694) 25.020 5.004 ( 0.000 69.941 -1.237) 69.952 5.168 ( 0.000 27.205 -0.153) 27.205 5.186 ( 0.000 60.910 -1.089) 60.920 5.755 ( 0.000 21.582 -3.760) 21.907 6.028 ( 0.000 35.919 20.719) 41.466 6.251 ( 0.000 1.028 -7.859) 7.926 6.380 ( 0.000 29.941 7.670) 30.908 6.753 ( 0.000 -20.065 -12.068) 23.414 6.994 ( 0.000 3.315 -8.246) 8.887 7.624 ( 0.000 -15.025 -3.437) 15.413 7.782 ( 0.000 -3.641 -0.190) 3.646 7.827 ( 0.000 1.979 0.221) 1.991 8.262 ( 0.000 -8.600 -4.213) 9.576 8.400 ( 0.000 10.263 7.382) 12.642 9.304 ( 0.000 14.703 -4.424) 15.354 9.465 ( 0.000 10.442 -1.378) 10.533 9.566 ( 0.000 18.883 -13.226) 23.054 9.658 ( 0.000 10.914 -8.216) 13.661 10.895 ( 0.000 -5.527 2.379) 6.018 11.060 ( 0.000 -9.140 9.352) 13.077 11.106 ( 0.000 -5.592 13.241) 14.373 11.395 ( 0.000 -18.988 5.151) 19.674 11.942 ( 0.000 -13.355 -3.715) 13.862 12.135 ( 0.000 6.357 2.527) 6.841 12.312 ( 0.000 -19.602 -0.078) 19.602 12.464 ( 0.000 -18.662 -0.495) 18.668 12.468 ( 0.000 4.961 8.533) 9.870 12.610 ( 0.000 -5.667 10.441) 11.880 13.073 ( 0.000 3.915 -2.162) 4.472 13.509 ( 0.000 -6.027 1.456) 6.201 13.725 ( 0.000 -9.575 -3.723) 10.273 13.939 ( 0.000 4.717 0.644) 4.761 14.139 ( 0.000 15.926 -3.575) 16.323 14.530 ( 0.000 1.460 -9.045) 9.162 14.785 ( 0.000 4.361 -8.226) 9.310 14.787 ( 0.000 10.390 -10.614) 14.853 15.035 ( 0.000 -24.370 -1.828) 24.439 15.241 ( 0.000 11.855 -18.672) 22.118 17.710 ( 0.000 10.439 8.762) 13.629 17.959 ( 0.000 4.948 20.564) 21.151 18.551 ( 0.000 11.604 1.726) 11.732 18.644 ( 0.000 6.608 -2.896) 7.215 20.871 ( 0.000 -23.159 4.029) 23.506 21.113 ( 0.000 -22.240 7.985) 23.630 22.279 ( 0.000 -15.336 -10.711) 18.706 22.435 ( 0.000 -12.691 -14.572) 19.324 22.666 ( 0.000 -8.068 6.081) 10.103 22.892 ( 0.000 -3.371 5.740) 6.657 23.164 ( 0.000 2.998 0.272) 3.011 23.278 ( 0.000 8.025 -0.590) 8.047 28.175 ( 0.000 5.345 0.269) 5.352 28.186 ( 0.000 5.785 0.930) 5.859 28.292 ( 0.000 0.830 -3.323) 3.425 28.404 ( 0.000 2.124 -1.019) 2.356 29.551 ( 0.000 46.495 19.556) 50.441 32.578 ( 0.000 15.035 -22.922) 27.413 33.224 ( 0.000 9.402 2.069) 9.627 33.487 ( 0.000 6.847 -4.978) 8.465 33.588 ( 0.000 10.631 3.685) 11.252 34.057 ( 0.000 -4.670 -2.438) 5.268 34.102 ( 0.000 12.415 -16.667) 20.783 34.174 ( 0.000 3.035 -0.280) 3.047 37.584 ( 0.000 -1.026 4.239) 4.361 38.051 ( 0.000 -6.293 -1.370) 6.440 38.094 ( 0.000 -6.867 1.986) 7.148 38.819 ( 0.000 -11.616 -7.031) 13.578 39.322 ( 0.000 -2.688 3.088) 4.094 39.361 ( 0.000 -2.720 1.045) 2.914 39.733 ( 0.000 -8.107 8.574) 11.800 39.940 ( 0.000 -10.373 0.576) 10.389 ======================= Grid point 66 (26/72) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 21.752 18.451 5.971) 29.142 1.781 ( 10.237 27.422 6.464) 29.975 2.347 ( -1.420 22.516 20.451) 30.450 2.757 ( -9.985 -2.937 -4.479) 11.331 3.065 ( 1.957 20.119 2.984) 20.433 3.140 ( 7.614 -7.840 -8.285) 13.714 3.576 ( -1.339 4.544 5.594) 7.330 3.697 ( -5.659 1.127 15.215) 16.272 3.965 ( 0.952 -5.843 -8.359) 10.243 4.133 ( -0.693 3.243 -0.831) 3.419 4.308 ( 2.180 -1.496 -1.689) 3.137 4.427 ( 0.299 0.403 2.805) 2.849 4.843 ( 1.170 31.500 0.530) 31.526 4.877 ( -0.182 26.900 -1.423) 26.938 5.015 ( 0.879 67.998 -1.148) 68.014 5.129 ( -2.344 44.396 -0.494) 44.461 5.193 ( 0.034 43.177 1.161) 43.193 5.641 ( -9.961 17.395 -0.997) 20.070 6.026 ( 0.407 35.345 14.724) 38.292 6.284 ( -2.366 19.517 2.869) 19.868 6.319 ( 1.106 13.910 -1.748) 14.063 6.737 ( -3.029 -12.759 -7.425) 15.070 7.068 ( 7.022 -0.040 -7.781) 10.481 7.559 ( -4.672 -12.732 -6.187) 14.907 7.771 ( 0.681 -8.833 0.550) 8.877 7.947 ( 7.395 5.227 -1.417) 9.166 8.171 ( -6.504 -6.494 -0.340) 9.197 8.416 ( -0.198 8.927 3.844) 9.722 9.287 ( -0.578 16.424 -4.383) 17.009 9.451 ( -1.587 13.783 -2.538) 14.104 9.599 ( 2.817 15.829 -11.828) 19.960 9.687 ( 2.039 10.759 -8.345) 13.768 10.843 ( -3.017 -7.551 4.267) 9.183 10.997 ( -3.951 -9.863 10.636) 15.034 11.201 ( 5.400 -6.451 10.063) 13.116 11.397 ( -0.117 -16.977 6.642) 18.231 11.950 ( 0.893 -13.853 -2.680) 14.138 12.120 ( -1.717 -0.444 2.200) 2.825 12.319 ( 0.749 -12.670 0.402) 12.698 12.418 ( -1.710 -8.921 2.592) 9.446 12.509 ( 1.915 -3.026 3.943) 5.327 12.616 ( 0.062 -5.349 9.643) 11.027 13.081 ( 1.032 5.176 -0.992) 5.370 13.481 ( -3.552 -1.450 1.308) 4.054 13.706 ( -1.583 -9.321 -3.270) 10.004 13.803 ( -10.572 3.394 1.721) 11.236 14.159 ( 2.354 16.336 -5.016) 17.251 14.459 ( -5.460 16.078 -6.417) 18.152 14.757 ( -1.422 4.198 -10.031) 10.966 14.772 ( -1.085 0.304 -6.881) 6.973 15.053 ( 1.969 -19.534 -4.462) 20.133 15.230 ( -1.381 4.769 -14.579) 15.401 17.710 ( 0.162 10.325 9.436) 13.988 17.876 ( -5.457 7.860 17.650) 20.077 18.617 ( 3.989 8.661 0.434) 9.545 18.653 ( 0.796 6.662 -2.607) 7.198 20.921 ( 3.819 -23.188 4.256) 23.882 21.099 ( -1.272 -22.049 7.571) 23.348 22.288 ( 0.952 -15.547 -11.081) 19.116 22.414 ( -1.715 -13.918 -13.736) 19.630 22.689 ( 2.041 -6.987 6.007) 9.438 22.872 ( -1.763 -3.473 5.993) 7.148 23.202 ( 2.774 2.884 0.195) 4.006 23.279 ( 0.114 7.458 -0.252) 7.463 28.171 ( -0.362 5.142 0.403) 5.170 28.173 ( -0.804 5.068 0.657) 5.173 28.323 ( 2.318 1.361 -2.923) 3.971 28.406 ( 0.081 2.053 -1.272) 2.417 29.643 ( 9.119 49.250 20.155) 53.990 31.964 ( -57.702 42.306 3.071) 71.615 33.082 ( -0.479 13.603 -13.677) 19.296 33.505 ( -0.073 6.223 -3.639) 7.210 33.584 ( -0.338 10.454 3.571) 11.052 33.761 ( -13.369 10.451 -8.292) 18.886 34.105 ( 0.167 -2.407 -0.371) 2.441 34.158 ( -1.394 1.839 -0.317) 2.329 37.938 ( 13.468 -8.738 -2.146) 16.197 38.086 ( -0.723 -6.700 1.862) 6.991 38.126 ( 11.989 -8.126 -3.473) 14.894 38.775 ( -3.984 -11.033 -6.814) 13.566 39.352 ( 2.780 -2.711 2.953) 4.879 39.470 ( 6.550 -5.335 -2.411) 8.785 39.749 ( 2.707 -10.992 8.769) 14.320 39.950 ( 0.599 -11.489 0.455) 11.514 ======================= Grid point 67 (27/72) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 19.381 12.873 8.114) 24.641 2.038 ( 11.001 22.152 9.507) 26.497 2.278 ( -3.418 20.011 11.010) 23.094 2.480 ( -15.568 7.152 0.141) 17.133 3.146 ( 5.469 13.258 1.863) 14.462 3.237 ( -0.536 -0.475 -4.452) 4.509 3.556 ( 0.708 4.571 6.395) 7.892 3.603 ( -3.010 1.139 9.439) 9.973 3.996 ( 2.394 -4.909 -8.421) 10.037 4.074 ( -4.215 -0.148 -5.776) 7.152 4.375 ( 3.688 0.024 0.539) 3.727 4.430 ( -0.829 2.142 2.419) 3.336 4.864 ( 0.607 24.132 -0.456) 24.144 4.873 ( -0.261 27.728 -0.684) 27.738 5.039 ( 1.559 63.230 -0.401) 63.250 5.082 ( -2.164 59.175 -0.567) 59.218 5.222 ( 4.083 28.197 4.340) 28.820 5.393 ( -11.245 17.454 3.725) 21.094 6.064 ( 3.326 33.965 6.818) 34.801 6.163 ( -5.655 31.487 3.986) 32.238 6.447 ( 7.665 4.314 -0.370) 8.803 6.616 ( -7.519 -2.334 -1.936) 8.107 7.260 ( 9.647 -7.191 -8.794) 14.903 7.440 ( -6.771 -12.069 -9.526) 16.800 7.819 ( 4.056 -8.723 1.011) 9.673 7.949 ( -7.236 -6.029 -0.206) 9.420 8.184 ( 8.149 7.631 0.702) 11.187 8.350 ( -6.063 9.486 0.913) 11.295 9.313 ( 2.955 17.876 -3.730) 18.498 9.391 ( -3.717 17.214 -3.359) 17.928 9.670 ( 3.235 12.921 -10.921) 17.224 9.712 ( -0.281 11.541 -9.492) 14.946 10.821 ( 1.442 -10.486 7.285) 12.849 10.897 ( -4.904 -11.132 9.763) 15.598 11.304 ( 4.137 -9.057 8.593) 13.152 11.374 ( -2.210 -12.721 8.128) 15.257 11.987 ( 2.566 -13.435 0.416) 13.684 12.057 ( -3.668 -10.118 2.370) 11.020 12.353 ( 2.279 -4.368 -0.297) 4.936 12.393 ( -1.180 -7.594 0.186) 7.687 12.551 ( 2.089 -2.517 4.661) 5.694 12.597 ( -1.855 -2.976 7.034) 7.860 13.142 ( 5.222 8.791 1.812) 10.384 13.314 ( -10.194 11.087 2.771) 15.314 13.663 ( -1.651 -6.677 0.062) 6.878 13.670 ( -1.498 -9.203 -1.771) 9.491 14.235 ( 4.434 18.648 -5.105) 19.836 14.340 ( -5.311 21.348 -4.691) 22.493 14.743 ( -0.080 -1.382 -8.211) 8.326 14.750 ( -0.759 -1.399 -7.084) 7.261 15.112 ( 3.229 -12.071 -7.524) 14.585 15.181 ( -2.968 -4.254 -10.401) 11.623 17.726 ( 1.508 9.990 11.005) 14.939 17.778 ( -3.469 9.484 13.546) 16.896 18.670 ( 0.956 6.748 -2.458) 7.245 18.673 ( 0.742 7.007 -1.170) 7.143 21.002 ( 3.358 -22.454 5.252) 23.303 21.061 ( -2.237 -21.914 6.549) 22.980 22.322 ( 2.065 -16.031 -11.954) 20.104 22.370 ( -2.270 -15.591 -12.767) 20.279 22.748 ( 3.298 -5.224 6.184) 8.741 22.819 ( -3.082 -3.998 6.271) 8.050 23.254 ( 1.815 4.016 0.413) 4.426 23.278 ( -0.445 5.882 0.339) 5.909 28.161 ( -0.230 4.658 0.638) 4.707 28.163 ( -0.290 4.728 0.570) 4.771 28.372 ( 1.967 1.669 -2.488) 3.584 28.401 ( -0.703 1.858 -1.884) 2.737 29.984 ( 24.092 56.118 21.535) 64.757 30.741 ( -47.731 60.891 20.143) 79.948 33.206 ( 9.467 10.294 -17.488) 22.392 33.421 ( -8.844 7.153 -13.259) 17.470 33.578 ( -0.106 10.034 3.098) 10.502 33.593 ( -2.465 9.835 0.953) 10.183 34.112 ( 0.503 -1.935 0.216) 2.011 34.129 ( -1.126 -0.123 0.037) 1.133 38.034 ( 1.702 -6.477 0.391) 6.708 38.064 ( -1.242 -6.398 1.403) 6.667 38.446 ( 12.343 -10.567 -6.515) 17.506 38.652 ( -7.461 -10.331 -6.471) 14.292 39.430 ( 4.130 -3.047 2.282) 5.617 39.507 ( -2.295 -3.757 0.047) 4.403 39.867 ( 6.013 -15.939 2.949) 17.289 39.946 ( -1.470 -14.112 0.581) 14.201 ======================= Grid point 70 (28/72) ======================= q-point: ( 0.00 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 0.000 24.042 1.193) 24.071 2.267 ( 0.000 28.385 -9.889) 30.058 2.733 ( 0.000 -2.991 -13.350) 13.681 2.783 ( 0.000 -3.388 0.100) 3.390 2.941 ( 0.000 19.491 8.120) 21.115 3.345 ( 0.000 9.466 -2.117) 9.700 3.603 ( 0.000 -6.612 20.236) 21.288 3.777 ( 0.000 -10.808 -9.224) 14.209 3.785 ( 0.000 8.355 11.473) 14.193 4.198 ( 0.000 1.019 -1.421) 1.749 4.231 ( 0.000 -3.260 -1.915) 3.781 4.400 ( 0.000 -1.058 4.517) 4.639 5.029 ( 0.000 6.223 -9.691) 11.517 5.310 ( 0.000 10.311 -0.031) 10.311 5.764 ( 0.000 22.039 9.008) 23.809 5.841 ( 0.000 -7.854 -21.785) 23.157 6.055 ( 0.000 10.916 13.207) 17.134 6.112 ( 0.000 19.252 -11.855) 22.609 6.451 ( 0.000 29.584 1.432) 29.619 6.529 ( 0.000 8.777 -0.899) 8.823 6.956 ( 0.000 33.660 8.055) 34.611 6.957 ( 0.000 -4.260 4.829) 6.440 7.265 ( 0.000 -16.131 7.059) 17.608 7.393 ( 0.000 61.378 2.840) 61.444 7.953 ( 0.000 27.675 0.378) 27.678 8.094 ( 0.000 -4.816 -2.110) 5.258 8.316 ( 0.000 42.386 3.137) 42.502 8.774 ( 0.000 27.319 6.170) 28.007 9.561 ( 0.000 11.389 -4.836) 12.373 9.754 ( 0.000 17.032 -3.144) 17.320 9.823 ( 0.000 4.725 -12.455) 13.321 9.865 ( 0.000 9.902 -8.864) 13.290 10.774 ( 0.000 -5.435 1.685) 5.690 10.893 ( 0.000 -7.132 4.246) 8.300 10.953 ( 0.000 -22.802 1.004) 22.824 10.979 ( 0.000 -7.184 7.588) 10.450 11.599 ( 0.000 -19.890 -0.163) 19.891 11.839 ( 0.000 -26.578 -0.118) 26.579 11.979 ( 0.000 -28.420 0.329) 28.422 11.995 ( 0.000 -17.616 -1.190) 17.656 12.573 ( 0.000 7.558 7.827) 10.880 12.722 ( 0.000 9.773 10.792) 14.560 13.129 ( 0.000 1.029 -2.707) 2.896 13.384 ( 0.000 -5.096 3.992) 6.473 13.508 ( 0.000 -11.173 -3.820) 11.808 13.985 ( 0.000 -0.127 -2.341) 2.344 14.327 ( 0.000 -8.515 -2.799) 8.964 14.403 ( 0.000 -8.680 2.139) 8.940 14.659 ( 0.000 1.025 0.062) 1.026 14.971 ( 0.000 9.577 -10.962) 14.556 15.048 ( 0.000 13.307 -8.635) 15.863 15.459 ( 0.000 8.085 -13.662) 15.875 17.998 ( 0.000 18.006 6.222) 19.051 18.162 ( 0.000 14.440 13.840) 20.002 18.855 ( 0.000 15.124 -4.726) 15.846 18.885 ( 0.000 18.916 0.837) 18.935 20.391 ( 0.000 -22.873 6.744) 23.847 20.667 ( 0.000 -20.477 7.578) 21.834 21.833 ( 0.000 -27.244 -6.499) 28.009 22.011 ( 0.000 -27.904 -5.239) 28.391 22.641 ( 0.000 3.401 -3.310) 4.746 22.835 ( 0.000 -1.405 4.457) 4.673 23.167 ( 0.000 -2.720 -0.357) 2.743 23.322 ( 0.000 -3.372 -1.645) 3.752 28.265 ( 0.000 3.241 0.201) 3.248 28.278 ( 0.000 2.952 0.825) 3.065 28.299 ( 0.000 0.120 -1.378) 1.383 28.388 ( 0.000 -2.261 1.126) 2.526 30.621 ( 0.000 55.427 11.939) 56.698 32.921 ( 0.000 17.758 -20.213) 26.906 33.399 ( 0.000 5.098 -2.203) 5.553 33.605 ( 0.000 4.109 -9.261) 10.132 33.806 ( 0.000 9.956 3.865) 10.679 33.932 ( 0.000 -6.423 3.023) 7.099 34.251 ( 0.000 4.268 1.596) 4.557 34.278 ( 0.000 5.979 -3.776) 7.071 37.569 ( 0.000 -0.226 3.853) 3.860 37.908 ( 0.000 -7.446 -0.391) 7.456 37.978 ( 0.000 -3.739 0.741) 3.812 38.561 ( 0.000 -13.230 -6.092) 14.566 39.271 ( 0.000 -2.211 2.104) 3.052 39.303 ( 0.000 -2.786 1.004) 2.961 39.594 ( 0.000 -5.683 5.041) 7.596 39.730 ( 0.000 -9.655 1.183) 9.727 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.20 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( 15.992 21.469 1.900) 26.838 2.356 ( 7.572 27.191 -7.525) 29.211 2.692 ( -2.850 2.634 -4.474) 5.923 2.850 ( 1.194 11.515 0.663) 11.596 2.952 ( 3.983 0.795 -4.162) 5.815 3.328 ( -1.603 7.872 -2.204) 8.330 3.595 ( -0.161 -3.781 17.352) 17.760 3.755 ( -2.143 7.612 10.703) 13.308 3.798 ( 1.414 -8.991 -7.942) 12.080 4.150 ( -4.469 -1.211 -2.765) 5.393 4.248 ( 1.670 -3.698 -0.501) 4.088 4.412 ( 0.787 -1.684 4.420) 4.795 5.035 ( 0.497 5.998 -8.840) 10.695 5.257 ( -5.043 8.273 -1.356) 9.784 5.693 ( -4.807 18.329 7.617) 20.422 5.807 ( -5.334 -5.895 -10.312) 13.021 5.997 ( -0.902 16.337 5.276) 17.192 6.103 ( -0.975 18.301 -11.380) 21.573 6.488 ( 1.645 31.901 3.626) 32.148 6.566 ( 2.295 11.634 -3.055) 12.246 6.944 ( 2.267 5.181 6.065) 8.292 7.049 ( 5.426 22.246 7.609) 24.129 7.234 ( -2.657 -15.394 7.111) 17.164 7.389 ( -0.785 59.208 3.776) 59.334 7.907 ( -3.254 28.681 0.404) 28.868 8.013 ( -6.295 -2.475 -2.232) 7.123 8.410 ( 7.256 37.387 2.597) 38.173 8.771 ( -0.801 26.510 4.923) 26.975 9.587 ( 2.433 13.213 -4.995) 14.334 9.762 ( 0.241 16.895 -4.309) 17.437 9.854 ( 2.181 5.772 -9.149) 11.035 9.868 ( 0.821 8.983 -11.097) 14.301 10.696 ( -5.003 -6.845 1.549) 8.619 10.807 ( -5.509 -8.066 7.326) 12.210 10.995 ( 2.883 -18.230 2.546) 18.631 11.055 ( 3.592 -10.454 4.936) 12.105 11.601 ( 0.416 -20.028 -0.124) 20.033 11.793 ( -3.722 -24.323 0.509) 24.611 11.983 ( 0.650 -26.944 0.062) 26.952 12.012 ( 0.919 -21.032 -1.258) 21.090 12.596 ( 2.040 7.642 7.833) 11.132 12.728 ( 0.120 8.990 9.821) 13.315 13.170 ( 4.015 2.372 -1.936) 5.049 13.392 ( 0.841 -4.176 3.219) 5.339 13.488 ( -1.674 -11.420 -3.113) 11.954 13.881 ( -9.411 3.198 0.444) 9.950 14.335 ( 2.641 -9.403 -6.148) 11.541 14.464 ( 3.437 -11.647 2.340) 12.367 14.651 ( -0.494 5.425 -0.475) 5.468 14.959 ( -5.818 14.644 -8.616) 17.959 15.020 ( 2.569 8.679 -10.033) 13.513 15.394 ( -5.416 7.909 -12.664) 15.882 17.996 ( -0.064 17.909 6.860) 19.177 18.116 ( -3.431 15.659 12.508) 20.333 18.869 ( 1.044 14.435 -4.445) 15.140 18.902 ( 1.152 17.840 0.040) 17.877 20.441 ( 4.121 -22.755 6.627) 24.056 20.653 ( -1.264 -20.591 7.381) 21.910 21.845 ( 1.165 -27.030 -6.988) 27.943 21.990 ( -1.852 -27.429 -6.219) 28.187 22.654 ( 1.362 2.534 -1.484) 3.237 22.816 ( -1.670 -1.233 4.458) 4.918 23.195 ( 2.319 -3.377 -0.310) 4.108 23.315 ( -0.705 -3.648 -1.202) 3.905 28.250 ( -1.169 2.437 0.236) 2.713 28.255 ( -0.797 2.960 0.428) 3.095 28.338 ( 2.230 0.335 -0.665) 2.351 28.394 ( 0.445 -1.903 0.762) 2.097 30.744 ( 11.722 55.711 11.755) 58.131 32.657 ( -28.611 27.797 -8.317) 40.748 33.337 ( -1.379 9.454 -9.669) 13.593 33.591 ( -1.668 0.835 -10.006) 10.178 33.798 ( -0.694 9.419 3.248) 9.987 33.891 ( -4.117 1.248 0.341) 4.316 34.108 ( -6.818 4.418 3.047) 8.677 34.217 ( -3.159 3.701 1.611) 5.126 37.786 ( 12.210 -5.783 0.587) 13.523 37.962 ( 7.109 -7.876 -1.047) 10.661 37.971 ( -0.563 -3.838 0.670) 3.936 38.527 ( -3.265 -12.846 -5.793) 14.465 39.299 ( 2.520 -2.363 2.111) 4.049 39.368 ( 4.995 -4.426 -0.236) 6.678 39.578 ( -1.060 -6.325 5.573) 8.496 39.721 ( -0.954 -10.299 1.210) 10.414 ======================= Grid point 72 (30/72) ======================= q-point: ( 0.40 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 16.338 16.788 3.476) 23.682 2.474 ( -3.845 15.954 2.345) 16.577 2.649 ( 4.139 19.270 -5.126) 20.365 2.789 ( -5.363 20.537 -1.707) 21.294 3.113 ( 8.284 -6.530 -9.158) 13.969 3.261 ( -5.088 0.966 -5.468) 7.532 3.621 ( 2.786 2.267 15.044) 15.467 3.695 ( -3.438 7.035 12.678) 14.901 3.861 ( 5.180 -7.653 -10.468) 13.964 4.013 ( -7.807 -4.836 -7.447) 11.823 4.312 ( 4.342 -4.873 2.506) 6.991 4.401 ( -2.652 -4.122 3.469) 6.005 5.053 ( 1.507 5.516 -6.031) 8.311 5.125 ( -5.610 5.390 -3.078) 8.367 5.625 ( -0.569 14.160 8.355) 16.451 5.676 ( -5.037 8.215 5.564) 11.128 6.025 ( 2.224 13.555 -7.254) 15.534 6.071 ( -1.922 15.426 -10.659) 18.848 6.526 ( 2.127 29.170 1.900) 29.309 6.571 ( -1.594 22.914 -1.029) 22.993 7.043 ( 5.741 -8.551 5.379) 11.619 7.146 ( -2.408 -4.704 6.096) 8.068 7.197 ( 5.238 26.317 8.521) 28.154 7.332 ( -4.975 50.982 6.502) 51.635 7.853 ( -1.142 22.643 -0.545) 22.678 7.884 ( -4.340 7.481 -1.748) 8.824 8.579 ( 7.730 31.523 1.939) 32.515 8.716 ( -4.593 27.312 2.784) 27.835 9.660 ( 3.950 15.621 -5.234) 16.941 9.736 ( -2.724 16.222 -5.462) 17.333 9.891 ( 1.770 8.744 -8.867) 12.579 9.905 ( 0.984 7.255 -11.013) 13.225 10.629 ( -0.303 -7.928 4.512) 9.127 10.687 ( -5.043 -8.654 7.418) 12.464 11.056 ( 2.544 -15.557 3.467) 16.141 11.090 ( -0.292 -13.402 4.352) 14.094 11.630 ( 2.479 -20.607 0.372) 20.759 11.704 ( -4.158 -21.961 0.855) 22.368 12.003 ( 1.062 -25.667 -0.291) 25.691 12.020 ( -0.292 -23.798 -0.958) 23.819 12.653 ( 3.004 7.570 7.839) 11.304 12.710 ( -1.912 7.739 8.320) 11.523 13.299 ( 7.131 1.821 -1.242) 7.464 13.403 ( -1.648 -2.801 -0.757) 3.337 13.470 ( 2.455 -7.129 1.108) 7.621 13.637 ( -11.571 5.590 2.225) 13.042 14.428 ( 4.858 -12.183 -6.002) 14.424 14.499 ( -1.001 -16.746 -0.846) 16.797 14.670 ( 3.316 15.237 -1.749) 15.692 14.796 ( -7.722 16.539 -5.506) 19.065 15.119 ( 5.868 7.096 -10.573) 14.021 15.258 ( -6.804 7.175 -11.284) 15.003 18.005 ( 1.077 17.552 8.278) 19.436 18.046 ( -2.748 16.909 10.132) 19.903 18.894 ( 1.223 14.627 -3.371) 15.061 18.913 ( -0.294 15.715 -1.821) 15.823 20.537 ( 4.244 -22.017 6.608) 23.376 20.612 ( -2.674 -21.082 6.944) 22.357 21.883 ( 2.323 -26.739 -7.791) 27.948 21.939 ( -2.709 -26.812 -7.630) 28.007 22.701 ( 2.872 0.780 1.725) 3.440 22.766 ( -2.896 -0.567 3.802) 4.812 23.249 ( 2.370 -4.192 -0.133) 4.817 23.291 ( -1.543 -4.163 -0.403) 4.458 28.235 ( -0.213 2.557 0.454) 2.606 28.239 ( -0.580 2.702 0.555) 2.818 28.380 ( 1.483 -0.508 -0.391) 1.616 28.398 ( -0.253 -1.278 0.116) 1.308 31.142 ( 25.915 54.846 10.561) 61.572 31.853 ( -39.157 47.357 5.761) 61.719 33.397 ( 5.505 6.769 -14.712) 17.105 33.520 ( -5.021 1.266 -13.116) 14.101 33.787 ( -0.018 9.698 2.084) 9.919 33.809 ( -2.410 10.576 1.205) 10.914 34.074 ( 1.676 -1.227 4.500) 4.956 34.137 ( -3.760 0.867 2.894) 4.823 37.908 ( 2.533 -5.270 0.390) 5.860 37.949 ( -1.424 -4.256 0.606) 4.529 38.218 ( 11.951 -11.190 -3.903) 16.831 38.418 ( -6.970 -12.086 -5.068) 14.844 39.369 ( 3.653 -2.756 1.746) 4.897 39.430 ( -0.928 -3.572 -0.265) 3.700 39.597 ( 3.714 -10.407 4.338) 11.871 39.680 ( -3.047 -11.389 1.710) 11.913 ======================= Grid point 75 (31/72) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 0.000 17.668 -3.548) 18.020 2.489 ( 0.000 -5.224 -16.049) 16.878 2.786 ( 0.000 3.969 3.560) 5.332 2.934 ( 0.000 22.466 -16.880) 28.101 3.144 ( 0.000 -3.849 8.355) 9.199 3.512 ( 0.000 8.541 -5.329) 10.067 3.552 ( 0.000 -10.868 -10.760) 15.294 3.712 ( 0.000 17.714 15.975) 23.854 3.981 ( 0.000 10.766 9.560) 14.398 4.107 ( 0.000 -10.142 -7.627) 12.690 4.154 ( 0.000 -4.883 1.622) 5.145 4.361 ( 0.000 -4.117 4.825) 6.343 5.183 ( 0.000 9.605 -15.701) 18.406 5.436 ( 0.000 3.477 -3.617) 5.017 5.546 ( 0.000 -12.409 -20.600) 24.048 5.940 ( 0.000 -19.059 -19.130) 27.004 6.044 ( 0.000 8.805 12.455) 15.253 6.358 ( 0.000 18.144 22.907) 29.222 6.564 ( 0.000 -13.127 13.879) 19.104 6.897 ( 0.000 4.622 9.825) 10.858 6.982 ( 0.000 1.248 18.076) 18.119 7.209 ( 0.000 0.699 4.851) 4.901 7.252 ( 0.000 19.945 -0.864) 19.964 7.838 ( 0.000 -9.362 0.667) 9.386 8.671 ( 0.000 52.158 -1.716) 52.186 8.930 ( 0.000 51.127 -0.219) 51.127 9.335 ( 0.000 52.056 0.061) 52.057 9.493 ( 0.000 40.579 3.201) 40.705 9.802 ( 0.000 12.570 -8.064) 14.934 9.819 ( 0.000 -5.721 -10.165) 11.665 9.960 ( 0.000 -1.039 -7.057) 7.133 10.117 ( 0.000 18.193 -0.884) 18.215 10.520 ( 0.000 -18.708 -1.727) 18.788 10.713 ( 0.000 -0.999 1.801) 2.059 10.764 ( 0.000 -5.798 0.185) 5.801 10.818 ( 0.000 -7.974 2.262) 8.289 11.137 ( 0.000 -24.979 2.474) 25.102 11.242 ( 0.000 -31.147 0.136) 31.147 11.325 ( 0.000 -34.248 0.942) 34.261 11.544 ( 0.000 -24.776 0.099) 24.777 12.745 ( 0.000 8.745 6.395) 10.834 12.897 ( 0.000 7.482 2.993) 8.058 13.072 ( 0.000 -6.246 -2.191) 6.619 13.257 ( 0.000 -10.525 -0.383) 10.532 13.400 ( 0.000 4.301 2.378) 4.914 13.856 ( 0.000 -14.576 -3.502) 14.991 14.098 ( 0.000 -2.825 4.307) 5.151 14.239 ( 0.000 -7.036 2.706) 7.538 14.885 ( 0.000 12.554 -4.059) 13.194 15.107 ( 0.000 3.046 -8.264) 8.807 15.306 ( 0.000 11.283 -6.456) 12.999 15.548 ( 0.000 0.566 -8.187) 8.207 18.433 ( 0.000 23.847 3.897) 24.164 18.531 ( 0.000 21.381 8.542) 23.024 19.108 ( 0.000 4.655 -5.241) 7.010 19.226 ( 0.000 5.753 -1.115) 5.860 20.078 ( 0.000 0.133 9.243) 9.244 20.384 ( 0.000 -2.257 6.957) 7.314 21.198 ( 0.000 -34.171 -2.218) 34.243 21.362 ( 0.000 -34.400 -1.506) 34.433 22.749 ( 0.000 6.714 -3.809) 7.719 22.856 ( 0.000 3.767 1.476) 4.046 23.064 ( 0.000 -6.904 -1.724) 7.116 23.177 ( 0.000 -9.576 -1.584) 9.706 28.303 ( 0.000 0.305 -0.412) 0.512 28.307 ( 0.000 1.039 0.044) 1.040 28.310 ( 0.000 0.496 0.253) 0.557 28.343 ( 0.000 -1.785 0.435) 1.837 31.718 ( 0.000 50.661 6.278) 51.049 33.254 ( 0.000 -13.409 -7.701) 15.463 33.269 ( 0.000 8.129 -13.816) 16.030 33.631 ( 0.000 -1.940 -13.047) 13.191 33.907 ( 0.000 4.189 7.358) 8.467 33.963 ( 0.000 4.838 4.460) 6.580 34.335 ( 0.000 3.605 3.414) 4.965 34.365 ( 0.000 2.636 2.830) 3.867 37.582 ( 0.000 1.713 2.970) 3.429 37.760 ( 0.000 -6.722 0.671) 6.756 37.965 ( 0.000 2.667 -0.886) 2.810 38.298 ( 0.000 -12.186 -4.550) 13.008 39.237 ( 0.000 -1.063 1.559) 1.887 39.254 ( 0.000 -1.891 1.123) 2.199 39.505 ( 0.000 -2.770 3.027) 4.104 39.566 ( 0.000 -6.083 1.535) 6.273 ======================= Grid point 76 (32/72) ======================= q-point: ( 0.20 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.250 ( 13.207 16.521 -3.194) 21.391 2.610 ( 9.689 -2.215 -13.068) 16.418 2.813 ( 2.423 2.894 2.512) 4.534 2.971 ( 3.370 20.084 -16.279) 26.072 3.131 ( -0.929 0.147 3.556) 3.679 3.458 ( -4.546 6.009 -8.365) 11.258 3.581 ( 2.134 -8.881 -7.808) 12.016 3.722 ( 1.215 15.456 15.396) 21.850 3.943 ( -3.092 9.247 9.165) 13.382 4.053 ( -5.478 -8.841 -7.982) 13.111 4.162 ( 0.670 -4.877 2.101) 5.352 4.341 ( -1.806 -5.596 5.388) 7.976 5.184 ( 0.117 9.402 -14.894) 17.614 5.362 ( -6.076 3.703 -4.524) 8.432 5.562 ( 1.505 -12.017 -19.366) 22.841 5.827 ( -6.873 -8.918 -9.980) 15.046 6.097 ( 2.849 2.788 4.372) 5.916 6.325 ( -2.909 17.103 21.787) 27.851 6.625 ( 4.741 -13.907 15.908) 21.655 6.912 ( -0.707 -7.121 16.541) 18.023 6.982 ( 1.729 12.211 9.835) 15.774 7.219 ( -2.767 19.525 -0.341) 19.723 7.258 ( 4.346 -0.054 4.632) 6.351 7.760 ( -6.776 -8.348 1.226) 10.821 8.692 ( 1.899 52.137 -1.759) 52.201 8.898 ( -2.805 51.515 -0.547) 51.594 9.354 ( 1.647 49.638 0.561) 49.669 9.472 ( -1.539 39.190 2.110) 39.277 9.810 ( 1.459 1.567 -9.697) 9.930 9.902 ( 4.938 6.038 -7.369) 10.730 9.956 ( 0.660 -0.067 -7.300) 7.330 10.135 ( 1.386 18.268 -1.847) 18.413 10.521 ( -0.133 -12.994 -0.786) 13.019 10.674 ( -5.297 -4.356 1.540) 7.029 10.720 ( 0.356 -4.903 2.532) 5.529 10.845 ( 0.295 -10.635 1.044) 10.690 11.137 ( 0.225 -25.038 2.105) 25.127 11.228 ( -1.322 -29.711 0.427) 29.743 11.350 ( 2.164 -33.622 0.623) 33.697 11.524 ( -1.812 -25.935 -0.010) 25.998 12.763 ( 1.651 8.466 6.166) 10.603 12.888 ( -0.891 6.977 3.146) 7.705 13.106 ( 2.686 -7.222 -1.370) 7.826 13.248 ( -0.940 -11.077 -1.501) 11.218 13.434 ( 3.687 6.834 3.095) 8.359 13.889 ( 1.071 -7.671 -3.298) 8.418 14.037 ( -3.194 -6.849 4.046) 8.573 14.240 ( -0.647 -9.358 2.111) 9.615 14.910 ( 2.356 12.974 -4.139) 13.820 15.139 ( 2.858 2.981 -8.194) 9.176 15.249 ( -4.938 11.873 -6.115) 14.239 15.491 ( -4.939 1.095 -8.061) 9.517 18.430 ( -0.161 23.913 4.356) 24.307 18.507 ( -2.013 22.195 7.900) 23.645 19.118 ( 0.915 4.399 -4.801) 6.575 19.215 ( -1.077 4.936 -1.505) 5.271 20.129 ( 4.294 -0.438 8.560) 9.587 20.369 ( -1.461 -2.173 6.873) 7.355 21.215 ( 1.508 -33.879 -2.598) 34.012 21.348 ( -1.239 -34.142 -1.981) 34.222 22.751 ( 0.364 6.517 -2.827) 7.113 22.842 ( -1.268 3.917 1.525) 4.390 23.079 ( 1.184 -7.564 -1.429) 7.789 23.167 ( -0.889 -9.594 -1.261) 9.717 28.285 ( -0.703 1.357 -0.036) 1.529 28.295 ( -0.764 1.251 0.161) 1.475 28.334 ( 1.251 -0.746 -0.083) 1.458 28.353 ( 0.655 -1.917 0.252) 2.041 31.827 ( 10.266 49.263 5.694) 50.642 33.132 ( -14.014 18.245 -11.880) 25.892 33.290 ( 2.586 -16.748 -5.127) 17.706 33.561 ( -5.145 -1.919 -13.805) 14.858 33.912 ( 0.945 4.419 4.971) 6.718 33.967 ( 0.449 4.529 4.732) 6.566 34.222 ( -8.730 5.168 5.063) 11.339 34.286 ( -5.317 2.391 2.741) 6.442 37.710 ( 8.694 -1.590 1.288) 8.932 37.815 ( 5.798 -6.184 0.085) 8.477 37.953 ( -1.107 2.319 -0.799) 2.690 38.271 ( -2.610 -11.819 -4.266) 12.833 39.262 ( 2.326 -1.068 1.650) 3.045 39.294 ( 3.413 -2.704 0.893) 4.445 39.484 ( -1.915 -2.851 3.124) 4.643 39.549 ( -1.662 -6.347 1.535) 6.739 ======================= Grid point 77 (33/72) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 12.462 14.450 -1.664) 19.154 2.722 ( -2.555 11.031 -0.313) 11.327 2.942 ( 9.324 -4.222 -6.603) 12.181 3.043 ( 0.785 7.134 -9.953) 12.270 3.145 ( 4.362 12.123 -7.711) 15.015 3.314 ( -8.810 8.552 -11.345) 16.717 3.663 ( 6.601 -9.554 -9.530) 15.023 3.773 ( 3.260 10.881 13.022) 17.280 3.862 ( -5.048 2.293 4.146) 6.924 3.873 ( -9.508 -2.283 -2.169) 10.016 4.195 ( 2.756 -6.673 4.064) 8.285 4.277 ( -4.134 -7.722 5.519) 10.353 5.191 ( 0.745 8.572 -11.923) 14.703 5.238 ( -4.173 6.705 -7.179) 10.673 5.612 ( 3.153 -10.534 -15.877) 19.313 5.698 ( -4.973 -8.050 -11.348) 14.776 6.163 ( 3.506 7.723 9.053) 12.405 6.246 ( -4.069 13.862 17.015) 22.321 6.736 ( 5.299 -13.840 18.344) 23.583 6.844 ( -4.570 -12.223 19.716) 23.643 7.060 ( 4.320 15.932 3.755) 16.929 7.147 ( -3.725 17.749 1.506) 18.198 7.389 ( 7.729 -2.251 3.769) 8.889 7.578 ( -9.393 -5.575 2.515) 11.208 8.748 ( 3.219 52.077 -1.639) 52.203 8.824 ( -3.730 51.930 -1.158) 52.077 9.396 ( 2.074 44.578 1.145) 44.641 9.437 ( -1.730 40.320 1.389) 40.381 9.855 ( 2.427 -1.031 -9.641) 9.995 9.905 ( -1.985 -1.207 -8.627) 8.934 10.071 ( 6.281 12.262 -5.772) 14.937 10.151 ( -0.867 17.049 -4.248) 17.592 10.514 ( 0.087 -3.950 2.153) 4.500 10.560 ( -4.378 -3.562 3.751) 6.776 10.756 ( 2.744 -11.495 1.298) 11.889 10.818 ( -2.509 -13.006 0.994) 13.283 11.154 ( 1.381 -25.540 1.496) 25.621 11.191 ( -1.912 -27.287 0.974) 27.371 11.408 ( 3.030 -31.624 0.094) 31.769 11.472 ( -2.864 -28.725 -0.134) 28.867 12.809 ( 2.399 7.763 5.412) 9.763 12.857 ( -1.954 7.037 4.173) 8.412 13.166 ( 2.618 -9.424 -0.800) 9.814 13.216 ( -2.003 -10.738 -1.559) 11.034 13.571 ( 8.756 9.150 2.628) 12.934 13.777 ( -9.406 7.374 1.462) 12.041 14.087 ( 5.509 -16.490 -0.086) 17.386 14.193 ( -3.802 -13.356 0.701) 13.905 14.988 ( 4.925 13.622 -4.551) 15.183 15.115 ( -6.554 13.267 -5.401) 15.752 15.231 ( 5.305 2.455 -7.943) 9.862 15.362 ( -6.537 1.881 -7.922) 10.442 18.434 ( 0.681 23.878 5.374) 24.485 18.462 ( -1.878 23.345 6.590) 24.330 19.146 ( 1.603 3.944 -3.751) 5.674 19.183 ( -1.746 3.973 -2.511) 5.013 20.233 ( 4.796 -1.397 7.406) 8.934 20.320 ( -3.175 -1.933 6.860) 7.802 21.259 ( 2.388 -33.507 -3.130) 33.737 21.310 ( -2.238 -33.652 -2.869) 33.848 22.770 ( 1.418 5.701 -0.674) 5.913 22.807 ( -1.848 4.606 1.019) 5.066 23.109 ( 1.530 -8.769 -0.871) 8.944 23.142 ( -1.447 -9.461 -0.772) 9.602 28.276 ( -0.068 1.835 0.096) 1.839 28.281 ( -0.492 1.730 0.175) 1.807 28.356 ( 0.715 -1.712 -0.070) 1.856 28.362 ( 0.116 -2.085 0.051) 2.089 32.159 ( 20.429 44.100 3.506) 48.728 32.671 ( -25.679 33.136 -1.806) 41.960 33.366 ( 4.287 -12.742 -8.172) 15.733 33.461 ( -4.365 -6.170 -12.693) 14.772 33.954 ( 2.525 6.395 2.025) 7.167 33.986 ( 0.643 5.937 3.308) 6.826 34.088 ( -2.176 2.578 5.621) 6.555 34.154 ( -6.139 0.421 3.902) 7.286 37.840 ( 4.265 -1.013 0.035) 4.384 37.913 ( -2.572 1.102 -0.531) 2.848 38.010 ( 9.740 -8.754 -1.933) 13.238 38.180 ( -5.972 -10.789 -3.436) 12.802 39.327 ( 3.409 -1.087 1.625) 3.930 39.370 ( 1.743 -2.321 0.190) 2.909 39.441 ( -0.517 -4.830 3.515) 5.996 39.495 ( -3.256 -6.684 1.772) 7.643 ======================= Grid point 80 (34/72) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 0.000 -8.547 -10.678) 13.677 2.351 ( 0.000 8.547 -10.678) 13.677 2.940 ( 0.000 -10.088 8.502) 13.193 2.940 ( 0.000 10.088 8.502) 13.193 3.326 ( 0.000 -12.593 -14.168) 18.955 3.326 ( 0.000 12.593 -14.168) 18.955 3.799 ( 0.000 -18.001 -11.552) 21.389 3.799 ( 0.000 18.001 -11.552) 21.389 4.008 ( 0.000 -10.131 7.250) 12.458 4.008 ( 0.000 10.131 7.250) 12.458 4.212 ( 0.000 -10.310 6.547) 12.213 4.212 ( 0.000 10.310 6.547) 12.213 5.388 ( 0.000 -6.607 -16.430) 17.708 5.388 ( 0.000 6.607 -16.430) 17.708 5.560 ( 0.000 -14.024 -12.026) 18.474 5.560 ( 0.000 14.024 -12.026) 18.474 6.261 ( 0.000 -13.536 17.744) 22.318 6.261 ( 0.000 13.536 17.744) 22.318 6.705 ( 0.000 -14.722 22.252) 26.681 6.705 ( 0.000 14.722 22.252) 26.681 7.144 ( 0.000 -6.517 5.446) 8.493 7.144 ( 0.000 6.517 5.446) 8.493 7.603 ( 0.000 -13.769 0.638) 13.784 7.603 ( 0.000 13.769 0.638) 13.784 9.488 ( 0.000 -26.648 -5.897) 27.292 9.488 ( 0.000 26.648 -5.897) 27.292 9.739 ( 0.000 -24.036 -6.079) 24.793 9.739 ( 0.000 24.036 -6.079) 24.793 10.062 ( 0.000 -6.777 -7.095) 9.812 10.062 ( 0.000 6.777 -7.095) 9.812 10.323 ( 0.000 -26.801 3.194) 26.990 10.323 ( 0.000 26.801 3.194) 26.990 10.390 ( 0.000 -26.296 2.228) 26.390 10.390 ( 0.000 26.296 2.228) 26.390 10.637 ( 0.000 -2.220 4.256) 4.800 10.637 ( 0.000 2.220 4.256) 4.800 10.751 ( 0.000 -1.535 -4.573) 4.823 10.751 ( 0.000 1.535 -4.573) 4.823 11.093 ( 0.000 -14.894 2.182) 15.053 11.093 ( 0.000 14.894 2.182) 15.053 12.920 ( 0.000 -8.239 2.938) 8.748 12.920 ( 0.000 8.239 2.938) 8.748 13.055 ( 0.000 -8.703 -1.759) 8.879 13.055 ( 0.000 8.703 -1.759) 8.879 13.569 ( 0.000 -11.636 2.019) 11.810 13.569 ( 0.000 11.636 2.019) 11.810 14.126 ( 0.000 -3.903 2.422) 4.594 14.126 ( 0.000 3.903 2.422) 4.594 15.079 ( 0.000 -5.801 -5.899) 8.273 15.079 ( 0.000 5.801 -5.899) 8.273 15.488 ( 0.000 -6.241 -5.968) 8.635 15.488 ( 0.000 6.241 -5.968) 8.635 18.910 ( 0.000 -20.665 0.411) 20.669 18.910 ( 0.000 20.665 0.411) 20.669 18.991 ( 0.000 -21.655 4.056) 22.031 18.991 ( 0.000 21.655 4.056) 22.031 20.495 ( 0.000 -32.632 2.747) 32.748 20.495 ( 0.000 32.632 2.747) 32.748 20.689 ( 0.000 -28.558 1.909) 28.622 20.689 ( 0.000 28.558 1.909) 28.622 22.904 ( 0.000 -8.268 -3.118) 8.837 22.904 ( 0.000 8.268 -3.118) 8.837 22.984 ( 0.000 -8.431 -0.359) 8.438 22.984 ( 0.000 8.431 -0.359) 8.438 28.309 ( 0.000 -0.277 -0.000) 0.277 28.309 ( 0.000 0.277 -0.000) 0.277 28.320 ( 0.000 -0.581 -0.125) 0.594 28.320 ( 0.000 0.581 -0.125) 0.594 32.638 ( 0.000 -38.738 1.166) 38.755 32.638 ( 0.000 38.738 1.166) 38.755 33.518 ( 0.000 -9.130 -15.392) 17.896 33.518 ( 0.000 9.130 -15.392) 17.896 33.990 ( 0.000 -2.118 5.659) 6.043 33.990 ( 0.000 2.118 5.659) 6.043 34.383 ( 0.000 -0.879 4.356) 4.444 34.383 ( 0.000 0.879 4.356) 4.444 37.645 ( 0.000 -4.439 1.803) 4.791 37.645 ( 0.000 4.439 1.803) 4.791 38.082 ( 0.000 -8.571 -2.718) 8.991 38.082 ( 0.000 8.571 -2.718) 8.991 39.230 ( 0.000 -0.450 1.317) 1.391 39.230 ( 0.000 0.450 1.317) 1.391 39.490 ( 0.000 -1.410 1.981) 2.431 39.490 ( 0.000 1.410 1.981) 2.431 ======================= Grid point 82 (35/72) ======================= q-point: ( 0.20 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 12.182 -8.148 -10.044) 17.767 2.495 ( 12.182 8.148 -10.044) 17.767 2.965 ( 1.677 -9.585 6.192) 11.534 2.965 ( 1.677 9.585 6.192) 11.534 3.333 ( 1.119 -11.941 -13.319) 17.923 3.333 ( 1.119 11.941 -13.319) 17.923 3.754 ( -4.260 -16.856 -11.474) 20.831 3.754 ( -4.260 16.856 -11.474) 20.831 4.003 ( -0.183 -9.664 6.948) 11.904 4.003 ( -0.183 9.664 6.948) 11.904 4.182 ( -3.004 -9.680 6.868) 12.243 4.182 ( -3.004 9.680 6.868) 12.243 5.377 ( -0.597 -7.316 -15.857) 17.473 5.377 ( -0.597 7.316 -15.857) 17.473 5.521 ( -3.187 -14.620 -12.939) 19.782 5.521 ( -3.187 14.620 -12.939) 19.782 6.302 ( 3.754 -14.242 18.456) 23.613 6.302 ( 3.754 14.242 18.456) 23.613 6.667 ( -3.526 -14.682 22.503) 27.099 6.667 ( -3.526 14.682 22.503) 27.099 7.185 ( 3.649 -6.638 4.875) 9.008 7.185 ( 3.649 6.638 4.875) 9.008 7.547 ( -4.801 -12.586 1.145) 13.519 7.547 ( -4.801 12.586 1.145) 13.519 9.510 ( 1.930 -26.551 -6.054) 27.301 9.510 ( 1.930 26.551 -6.054) 27.301 9.709 ( -2.550 -24.625 -6.210) 25.524 9.709 ( -2.550 24.625 -6.210) 25.524 10.094 ( 2.706 -12.091 -5.218) 13.444 10.094 ( 2.706 12.091 -5.218) 13.444 10.292 ( -2.408 -26.880 3.053) 27.160 10.292 ( -2.408 26.880 3.053) 27.160 10.423 ( 2.817 -23.021 1.522) 23.243 10.423 ( 2.817 23.021 1.522) 23.243 10.653 ( -0.040 -5.794 2.043) 6.144 10.653 ( -0.040 5.794 2.043) 6.144 10.757 ( 1.765 -3.460 -2.825) 4.803 10.757 ( 1.765 3.460 -2.825) 4.803 11.059 ( -3.119 -14.696 2.013) 15.157 11.059 ( -3.119 14.696 2.013) 15.157 12.936 ( 1.395 -8.078 2.649) 8.615 12.936 ( 1.395 8.078 2.649) 8.615 13.046 ( -0.854 -8.179 -0.943) 8.277 13.046 ( -0.854 8.179 -0.943) 8.277 13.630 ( 5.470 -12.127 1.655) 13.406 13.630 ( 5.470 12.127 1.655) 13.406 14.083 ( -3.996 -5.959 2.195) 7.504 14.083 ( -3.996 5.959 2.195) 7.504 15.109 ( 2.713 -5.914 -5.866) 8.760 15.109 ( 2.713 5.914 -5.866) 8.760 15.437 ( -4.457 -6.206 -5.894) 9.650 15.437 ( -4.457 6.206 -5.894) 9.650 18.912 ( 0.228 -21.038 0.751) 21.053 18.912 ( 0.228 21.038 0.751) 21.053 18.977 ( -1.195 -21.844 3.673) 22.183 18.977 ( -1.195 21.844 3.673) 22.183 20.522 ( 2.341 -31.542 2.253) 31.709 20.522 ( 2.341 31.542 2.253) 31.709 20.679 ( -1.049 -28.467 1.735) 28.539 20.679 ( -1.049 28.467 1.735) 28.539 22.907 ( 0.300 -8.180 -2.529) 8.567 22.907 ( 0.300 8.180 -2.529) 8.567 22.974 ( -0.895 -8.182 -0.233) 8.234 22.974 ( -0.895 8.182 -0.233) 8.234 28.311 ( 0.175 -1.122 -0.019) 1.135 28.311 ( 0.175 1.122 -0.019) 1.135 28.320 ( -0.001 -1.162 -0.117) 1.168 28.320 ( -0.001 1.162 -0.117) 1.168 32.710 ( 6.700 -36.610 0.348) 37.220 32.710 ( 6.700 36.610 0.348) 37.220 33.442 ( -7.396 -10.321 -13.289) 18.380 33.442 ( -7.396 10.321 -13.289) 18.380 33.993 ( 0.611 -2.056 5.109) 5.541 33.993 ( 0.611 2.056 5.109) 5.541 34.294 ( -7.020 -1.700 4.433) 8.474 34.294 ( -7.020 1.700 4.433) 8.474 37.722 ( 6.389 -2.730 0.892) 7.005 37.722 ( 6.389 2.730 0.892) 7.005 38.063 ( -1.882 -8.169 -2.521) 8.754 38.063 ( -1.882 8.169 -2.521) 8.754 39.259 ( 2.555 -0.777 1.402) 3.016 39.259 ( 2.555 0.777 1.402) 3.016 39.468 ( -1.937 -1.510 1.929) 3.123 39.468 ( -1.937 1.510 1.929) 3.123 ======================= Grid point 84 (36/72) ======================= q-point: ( 0.40 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.784 ( 12.338 -8.403 -7.050) 16.509 2.784 ( 12.338 8.403 -7.050) 16.509 2.959 ( -3.649 -9.193 -0.749) 9.919 2.959 ( -3.649 9.193 -0.749) 9.919 3.414 ( 7.227 -11.704 -11.456) 17.901 3.414 ( 7.227 11.704 -11.456) 17.901 3.610 ( -9.099 -14.346 -11.840) 20.707 3.610 ( -9.099 14.346 -11.840) 20.707 4.017 ( 1.933 -9.771 7.341) 12.373 4.017 ( 1.933 9.771 7.341) 12.373 4.091 ( -4.656 -9.749 7.853) 13.356 4.091 ( -4.656 9.749 7.853) 13.356 5.385 ( 1.661 -10.301 -15.124) 18.374 5.385 ( 1.661 10.301 -15.124) 18.374 5.444 ( -3.532 -13.395 -14.480) 20.039 5.444 ( -3.532 13.395 -14.480) 20.039 6.415 ( 6.458 -14.701 20.290) 25.875 6.415 ( 6.458 14.701 20.290) 25.875 6.558 ( -6.343 -14.637 22.043) 27.210 6.558 ( -6.343 14.637 22.043) 27.210 7.288 ( 5.696 -7.445 3.805) 10.116 7.288 ( 5.696 7.445 3.805) 10.116 7.421 ( -6.436 -9.787 2.441) 11.965 7.421 ( -6.436 9.787 2.441) 11.965 9.567 ( 3.211 -26.312 -6.303) 27.246 9.567 ( 3.211 26.312 -6.303) 27.246 9.641 ( -3.544 -25.706 -6.351) 26.715 9.641 ( -3.544 25.706 -6.351) 26.715 10.162 ( 3.340 -20.698 -1.193) 21.000 10.162 ( 3.340 20.698 -1.193) 21.000 10.232 ( -3.077 -25.973 1.909) 26.224 10.232 ( -3.077 25.973 1.909) 26.224 10.504 ( 4.538 -17.737 -0.388) 18.313 10.504 ( 4.538 17.737 -0.388) 18.313 10.601 ( -4.079 -11.750 -1.209) 12.496 10.601 ( -4.079 11.750 -1.209) 12.496 10.846 ( 5.549 -12.315 0.518) 13.518 10.846 ( 5.549 12.315 0.518) 13.518 10.966 ( -5.280 -14.102 1.491) 15.132 10.966 ( -5.280 14.102 1.491) 15.132 12.974 ( 2.066 -7.792 1.840) 8.268 12.974 ( 2.066 7.792 1.840) 8.268 13.017 ( -1.780 -7.710 0.578) 7.934 13.017 ( -1.780 7.710 0.578) 7.934 13.784 ( 8.318 -11.818 1.360) 14.516 13.784 ( 8.318 11.818 1.360) 14.516 13.959 ( -7.364 -9.429 1.682) 12.081 13.959 ( -7.364 9.429 1.682) 12.081 15.193 ( 5.078 -6.126 -5.798) 9.846 15.193 ( 5.078 6.126 -5.798) 9.846 15.317 ( -6.156 -6.206 -5.793) 10.486 15.317 ( -6.156 6.206 -5.793) 10.486 18.923 ( 0.834 -21.706 1.624) 21.783 18.923 ( 0.834 21.706 1.624) 21.783 18.948 ( -1.412 -22.012 2.723) 22.225 18.948 ( -1.412 22.012 2.723) 22.225 20.583 ( 3.065 -29.616 1.500) 29.812 20.583 ( 3.065 29.616 1.500) 29.812 20.643 ( -2.297 -28.572 1.400) 28.699 20.643 ( -2.297 28.572 1.400) 28.699 22.921 ( 1.036 -8.024 -1.247) 8.186 22.921 ( 1.036 8.024 -1.247) 8.186 22.948 ( -1.395 -7.946 -0.334) 8.074 22.948 ( -1.395 7.946 -0.334) 8.074 28.316 ( 0.202 -1.759 -0.057) 1.771 28.316 ( 0.202 1.759 -0.057) 1.771 28.319 ( -0.094 -1.748 -0.093) 1.753 28.319 ( -0.094 1.748 -0.093) 1.753 32.918 ( 12.318 -29.948 -2.351) 32.467 32.918 ( 12.318 29.948 -2.351) 32.467 33.208 ( -13.537 -19.151 -7.434) 24.603 33.208 ( -13.537 19.151 -7.434) 24.603 34.035 ( 3.489 -1.099 3.782) 5.262 34.035 ( 3.489 1.099 3.782) 5.262 34.142 ( -6.387 -1.814 3.743) 7.621 34.142 ( -6.387 1.814 3.743) 7.621 37.874 ( 6.905 -4.312 -0.718) 8.172 37.874 ( 6.905 4.312 -0.718) 8.172 37.997 ( -4.390 -6.844 -1.892) 8.348 37.997 ( -4.390 6.844 -1.892) 8.348 39.330 ( 3.800 -1.342 1.592) 4.333 39.330 ( 3.800 1.342 1.592) 4.333 39.410 ( -3.410 -1.606 1.787) 4.171 39.410 ( -3.410 1.606 1.787) 4.171 ======================= Grid point 110 (37/72) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.000 0.000 24.569) 24.569 1.497 ( 0.000 0.000 34.141) 34.141 1.742 ( 0.000 0.000 21.757) 21.757 2.442 ( 0.000 0.000 6.320) 6.320 2.663 ( 0.000 0.000 -5.947) 5.947 2.741 ( 0.000 0.000 20.014) 20.014 2.929 ( 0.000 0.000 -7.316) 7.316 3.126 ( 0.000 0.000 -3.510) 3.510 3.443 ( 0.000 0.000 19.861) 19.861 3.554 ( 0.000 0.000 3.846) 3.846 3.643 ( 0.000 0.000 1.328) 1.328 3.866 ( 0.000 0.000 -0.115) 0.115 4.149 ( 0.000 0.000 -7.820) 7.820 4.155 ( 0.000 0.000 -8.230) 8.230 4.281 ( 0.000 0.000 -6.783) 6.783 4.508 ( 0.000 0.000 -3.206) 3.206 5.151 ( 0.000 0.000 12.774) 12.774 5.690 ( 0.000 0.000 23.632) 23.632 5.780 ( 0.000 0.000 14.922) 14.922 6.130 ( 0.000 0.000 16.591) 16.591 6.156 ( 0.000 0.000 -3.615) 3.615 6.767 ( 0.000 0.000 -1.619) 1.619 7.138 ( 0.000 0.000 -17.740) 17.740 7.389 ( 0.000 0.000 -26.766) 26.766 7.928 ( 0.000 0.000 -6.904) 6.904 7.940 ( 0.000 0.000 -15.650) 15.650 8.180 ( 0.000 0.000 -17.399) 17.399 8.342 ( 0.000 0.000 -11.821) 11.821 8.550 ( 0.000 0.000 -7.593) 7.593 8.591 ( 0.000 0.000 -8.158) 8.158 9.380 ( 0.000 0.000 6.335) 6.335 9.408 ( 0.000 0.000 6.406) 6.406 11.409 ( 0.000 0.000 13.331) 13.331 11.489 ( 0.000 0.000 5.184) 5.184 11.785 ( 0.000 0.000 -3.979) 3.979 11.873 ( 0.000 0.000 12.741) 12.741 11.894 ( 0.000 0.000 13.438) 13.438 12.187 ( 0.000 0.000 6.173) 6.173 12.204 ( 0.000 0.000 8.978) 8.978 12.493 ( 0.000 0.000 6.314) 6.314 12.698 ( 0.000 0.000 -8.294) 8.294 12.962 ( 0.000 0.000 8.361) 8.361 13.026 ( 0.000 0.000 2.841) 2.841 13.513 ( 0.000 0.000 -10.000) 10.000 13.701 ( 0.000 0.000 1.972) 1.972 13.732 ( 0.000 0.000 2.798) 2.798 13.782 ( 0.000 0.000 -0.111) 0.111 13.919 ( 0.000 0.000 -2.558) 2.558 14.336 ( 0.000 0.000 -14.333) 14.333 14.403 ( 0.000 0.000 -19.441) 19.441 15.257 ( 0.000 0.000 2.036) 2.036 15.529 ( 0.000 0.000 -6.933) 6.933 17.776 ( 0.000 0.000 14.284) 14.284 18.365 ( 0.000 0.000 4.793) 4.793 18.372 ( 0.000 0.000 -2.623) 2.623 18.516 ( 0.000 0.000 -1.632) 1.632 21.663 ( 0.000 0.000 10.050) 10.050 21.965 ( 0.000 0.000 13.153) 13.153 22.384 ( 0.000 0.000 -10.431) 10.431 22.731 ( 0.000 0.000 -10.090) 10.090 22.834 ( 0.000 0.000 0.810) 0.810 22.891 ( 0.000 0.000 -0.823) 0.823 22.901 ( 0.000 0.000 1.105) 1.105 22.976 ( 0.000 0.000 -1.045) 1.045 28.007 ( 0.000 0.000 0.056) 0.056 28.007 ( 0.000 0.000 0.117) 0.117 28.021 ( 0.000 0.000 0.017) 0.017 28.029 ( 0.000 0.000 -0.139) 0.139 29.273 ( 0.000 0.000 36.801) 36.801 31.643 ( 0.000 0.000 -35.343) 35.343 32.918 ( 0.000 0.000 1.047) 1.047 33.045 ( 0.000 0.000 -0.585) 0.585 33.459 ( 0.000 0.000 7.561) 7.561 33.523 ( 0.000 0.000 9.127) 9.127 34.007 ( 0.000 0.000 -7.074) 7.074 34.044 ( 0.000 0.000 -6.737) 6.737 37.729 ( 0.000 0.000 7.059) 7.059 38.123 ( 0.000 0.000 -4.539) 4.539 38.364 ( 0.000 0.000 5.809) 5.809 38.909 ( 0.000 0.000 -10.997) 10.997 39.456 ( 0.000 0.000 1.736) 1.736 39.467 ( 0.000 0.000 2.335) 2.335 40.187 ( 0.000 0.000 -0.492) 0.492 40.188 ( 0.000 0.000 -0.383) 0.383 ======================= Grid point 111 (38/72) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 23.697 0.000 16.299) 28.761 1.589 ( 8.200 0.000 29.107) 30.240 1.884 ( 12.362 0.000 20.358) 23.818 2.342 ( -8.564 0.000 6.349) 10.661 2.617 ( -9.779 0.000 18.021) 20.503 2.695 ( 2.495 0.000 -4.998) 5.586 2.901 ( -2.467 0.000 -6.954) 7.378 3.040 ( -8.827 0.000 11.616) 14.590 3.482 ( 3.166 0.000 7.442) 8.087 3.583 ( 2.607 0.000 3.590) 4.437 3.648 ( 0.139 0.000 -0.313) 0.343 3.839 ( -2.615 0.000 -0.485) 2.660 4.164 ( 1.971 0.000 -5.454) 5.800 4.232 ( 6.662 0.000 -4.913) 8.278 4.301 ( 1.000 0.000 -5.570) 5.659 4.508 ( -0.002 0.000 -2.408) 2.408 5.174 ( 2.121 0.000 12.979) 13.151 5.677 ( -8.786 0.000 14.108) 16.620 5.711 ( 2.292 0.000 22.166) 22.284 6.070 ( -5.044 0.000 16.611) 17.360 6.226 ( 6.740 0.000 -3.486) 7.588 6.854 ( 7.177 0.000 -4.838) 8.655 7.052 ( -8.417 0.000 -15.511) 17.648 7.338 ( -4.501 0.000 -25.224) 25.623 7.888 ( -1.485 0.000 -14.054) 14.133 7.968 ( 0.380 0.000 -13.981) 13.986 8.180 ( 0.383 0.000 -14.549) 14.554 8.325 ( -1.644 0.000 -10.247) 10.378 8.521 ( 0.146 0.000 -5.099) 5.101 8.666 ( 3.332 0.000 -7.208) 7.941 9.290 ( -4.237 0.000 6.227) 7.532 9.431 ( -1.004 0.000 3.341) 3.488 11.418 ( 0.860 0.000 13.008) 13.036 11.509 ( 1.918 0.000 5.432) 5.761 11.673 ( -10.316 0.000 14.559) 17.843 11.736 ( -3.752 0.000 -0.111) 3.753 11.988 ( 3.590 0.000 17.089) 17.462 12.202 ( -1.337 0.000 13.373) 13.440 12.270 ( 6.722 0.000 2.341) 7.118 12.529 ( 3.437 0.000 2.020) 3.987 12.668 ( -2.822 0.000 -7.584) 8.092 12.874 ( -5.374 0.000 7.277) 9.046 13.085 ( 3.400 0.000 2.833) 4.425 13.441 ( -5.863 0.000 -4.918) 7.652 13.691 ( -0.773 0.000 1.912) 2.062 13.713 ( -1.194 0.000 1.877) 2.224 13.812 ( 2.055 0.000 0.284) 2.074 13.912 ( -0.648 0.000 -2.165) 2.260 14.292 ( -2.399 0.000 -14.373) 14.572 14.377 ( -2.344 0.000 -19.221) 19.363 15.304 ( 3.633 0.000 -1.918) 4.108 15.514 ( -1.498 0.000 -7.228) 7.382 17.790 ( 1.404 0.000 14.725) 14.791 18.144 ( -10.631 0.000 12.889) 16.708 18.469 ( 2.113 0.000 -7.207) 7.510 18.541 ( 1.087 0.000 -2.394) 2.629 21.723 ( 4.563 0.000 10.075) 11.060 21.970 ( -0.355 0.000 12.254) 12.259 22.409 ( 2.481 0.000 -9.970) 10.274 22.689 ( -3.531 0.000 -9.429) 10.068 22.841 ( 0.687 0.000 0.793) 1.049 22.896 ( -0.487 0.000 1.027) 1.137 22.897 ( 0.581 0.000 -0.787) 0.978 22.966 ( -0.871 0.000 -0.985) 1.315 28.007 ( 0.024 0.000 0.065) 0.070 28.008 ( 0.018 0.000 0.095) 0.096 28.021 ( 0.048 0.000 0.011) 0.049 28.028 ( -0.089 0.000 -0.119) 0.149 29.349 ( 7.628 0.000 39.859) 40.582 31.233 ( -46.032 0.000 26.109) 52.921 32.271 ( -9.484 0.000 -14.649) 17.451 33.140 ( -8.261 0.000 -14.497) 16.686 33.470 ( 0.284 0.000 7.846) 7.851 33.500 ( -1.652 0.000 7.381) 7.564 34.037 ( 0.290 0.000 -6.755) 6.761 34.045 ( 0.879 0.000 -8.203) 8.250 38.060 ( 15.353 0.000 -3.887) 15.837 38.193 ( 9.697 0.000 -5.079) 10.946 38.343 ( -1.832 0.000 5.357) 5.662 38.848 ( -5.068 0.000 -10.114) 11.313 39.495 ( 2.904 0.000 2.953) 4.142 39.556 ( 5.690 0.000 -0.944) 5.768 40.217 ( 2.610 0.000 -1.269) 2.902 40.230 ( 3.273 0.000 -2.577) 4.166 ======================= Grid point 112 (39/72) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 12.813 0.000 18.790) 22.743 1.862 ( 21.675 0.000 7.306) 22.874 2.106 ( -12.824 0.000 10.218) 16.397 2.147 ( 2.662 0.000 6.185) 6.734 2.445 ( 1.943 0.000 29.260) 29.324 2.752 ( -17.097 0.000 23.127) 28.761 2.758 ( 3.356 0.000 -5.030) 6.047 2.834 ( -3.535 0.000 -5.980) 6.947 3.557 ( 3.578 0.000 -1.022) 3.721 3.626 ( -2.400 0.000 -2.705) 3.616 3.660 ( 4.401 0.000 2.526) 5.075 3.759 ( -4.517 0.000 0.601) 4.557 4.230 ( 3.618 0.000 -3.005) 4.703 4.294 ( -1.869 0.000 -3.284) 3.779 4.396 ( 7.168 0.000 -0.462) 7.183 4.495 ( -1.955 0.000 -0.207) 1.966 5.256 ( 6.224 0.000 13.008) 14.420 5.450 ( -11.109 0.000 13.183) 17.240 5.797 ( 5.665 0.000 19.168) 19.987 5.937 ( -6.881 0.000 17.195) 18.520 6.451 ( 13.958 0.000 -5.315) 14.936 6.784 ( -15.578 0.000 -9.741) 18.373 7.032 ( 8.727 0.000 -12.567) 15.300 7.208 ( -7.391 0.000 -20.360) 21.660 7.888 ( 1.632 0.000 -18.654) 18.725 7.941 ( -2.572 0.000 -19.054) 19.227 8.212 ( 2.500 0.000 -9.199) 9.533 8.273 ( -2.910 0.000 -8.220) 8.720 8.572 ( 4.317 0.000 -1.764) 4.663 8.669 ( -3.284 0.000 -2.348) 4.037 9.268 ( 2.629 0.000 1.572) 3.063 9.362 ( -4.786 0.000 0.446) 4.807 11.447 ( 1.859 0.000 13.089) 13.220 11.510 ( -4.690 0.000 14.824) 15.548 11.568 ( 3.416 0.000 5.521) 6.492 11.650 ( -4.075 0.000 4.010) 5.717 12.063 ( 3.590 0.000 18.560) 18.904 12.142 ( -3.653 0.000 17.535) 17.912 12.431 ( 7.608 0.000 -2.336) 7.958 12.577 ( -5.663 0.000 -5.560) 7.936 12.631 ( 5.707 0.000 0.263) 5.713 12.756 ( -5.686 0.000 3.406) 6.629 13.171 ( 4.941 0.000 2.679) 5.621 13.299 ( -6.738 0.000 0.793) 6.785 13.680 ( -0.049 0.000 1.609) 1.610 13.690 ( -0.876 0.000 1.486) 1.725 13.856 ( 1.917 0.000 -0.267) 1.936 13.891 ( -1.338 0.000 -1.243) 1.826 14.274 ( 0.805 0.000 -16.709) 16.728 14.317 ( -2.825 0.000 -18.414) 18.629 15.388 ( 3.894 0.000 -5.774) 6.965 15.464 ( -3.075 0.000 -7.183) 7.814 17.843 ( 3.736 0.000 15.682) 16.121 17.955 ( -6.846 0.000 16.206) 17.593 18.507 ( 1.666 0.000 -6.919) 7.117 18.538 ( -1.071 0.000 -5.214) 5.323 21.828 ( 4.963 0.000 11.284) 12.328 21.925 ( -3.726 0.000 11.830) 12.402 22.491 ( 4.851 0.000 -9.503) 10.670 22.598 ( -4.773 0.000 -9.220) 10.382 22.860 ( 0.996 0.000 0.796) 1.275 22.881 ( -0.867 0.000 0.895) 1.246 22.915 ( 1.108 0.000 -0.782) 1.356 22.942 ( -1.295 0.000 -0.858) 1.553 28.008 ( 0.024 0.000 0.070) 0.074 28.008 ( 0.001 0.000 0.070) 0.070 28.023 ( 0.106 0.000 -0.017) 0.107 28.026 ( -0.131 0.000 -0.070) 0.148 29.633 ( 19.757 0.000 47.900) 51.814 30.240 ( -38.013 0.000 55.664) 67.405 32.428 ( 16.097 0.000 -31.333) 35.226 32.823 ( -18.772 0.000 -25.163) 31.394 33.472 ( 0.029 0.000 8.150) 8.150 33.477 ( -0.553 0.000 7.986) 8.005 34.043 ( 0.451 0.000 -7.298) 7.312 34.052 ( -0.245 0.000 -7.754) 7.758 38.206 ( 4.196 0.000 1.202) 4.365 38.286 ( -3.283 0.000 3.942) 5.130 38.492 ( 12.305 0.000 -9.449) 15.514 38.706 ( -8.097 0.000 -9.534) 12.508 39.568 ( 3.385 0.000 2.806) 4.397 39.615 ( -0.337 0.000 0.733) 0.807 40.275 ( 2.199 0.000 -2.794) 3.556 40.288 ( 1.251 0.000 -4.248) 4.429 ======================= Grid point 115 (40/72) ======================= q-point: ( 0.00 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 0.000 6.438 19.353) 20.396 1.589 ( 0.000 5.387 18.407) 19.179 2.451 ( 0.000 47.650 22.721) 52.790 2.735 ( 0.000 0.968 14.317) 14.350 2.979 ( 0.000 21.972 12.072) 25.070 3.013 ( 0.000 -5.496 -3.704) 6.627 3.439 ( 0.000 58.350 -5.364) 58.596 3.549 ( 0.000 28.462 13.232) 31.387 3.560 ( 0.000 41.073 -9.225) 42.097 3.632 ( 0.000 1.687 3.348) 3.749 3.909 ( 0.000 33.857 1.121) 33.875 4.006 ( 0.000 21.881 1.393) 21.926 4.120 ( 0.000 2.692 -5.138) 5.800 4.224 ( 0.000 3.951 -5.605) 6.858 4.406 ( 0.000 12.048 -3.361) 12.508 4.497 ( 0.000 -0.211 -3.479) 3.485 5.099 ( 0.000 -3.110 10.015) 10.486 5.572 ( 0.000 -4.798 11.510) 12.470 6.003 ( 0.000 18.362 25.139) 31.131 6.117 ( 0.000 -3.791 -8.481) 9.290 6.273 ( 0.000 11.281 15.208) 18.935 6.779 ( 0.000 -2.692 -10.085) 10.438 6.860 ( 0.000 -17.278 -17.713) 24.744 7.494 ( 0.000 7.301 -12.702) 14.651 7.855 ( 0.000 -5.740 -5.066) 7.656 7.882 ( 0.000 -5.571 -7.929) 9.691 8.205 ( 0.000 5.473 -13.184) 14.275 8.262 ( 0.000 -5.106 -9.414) 10.709 8.803 ( 0.000 19.508 -14.527) 24.323 8.810 ( 0.000 16.800 -9.069) 19.091 9.404 ( 0.000 2.131 5.153) 5.576 9.456 ( 0.000 4.209 3.502) 5.475 11.209 ( 0.000 -12.876 10.550) 16.647 11.463 ( 0.000 -3.754 8.946) 9.702 11.538 ( 0.000 -6.551 15.270) 16.616 11.812 ( 0.000 -10.209 9.481) 13.932 12.041 ( 0.000 -8.108 -4.343) 9.198 12.260 ( 0.000 1.095 15.327) 15.366 12.399 ( 0.000 14.655 -9.156) 17.280 12.541 ( 0.000 4.863 8.353) 9.666 12.633 ( 0.000 -6.968 -6.845) 9.768 12.930 ( 0.000 -6.095 7.609) 9.749 12.977 ( 0.000 3.604 6.342) 7.295 13.537 ( 0.000 3.809 -9.291) 10.042 13.733 ( 0.000 -5.027 -4.553) 6.782 13.798 ( 0.000 7.729 -1.317) 7.840 13.852 ( 0.000 9.589 2.881) 10.012 13.959 ( 0.000 6.302 -4.201) 7.574 14.362 ( 0.000 3.423 -15.623) 15.994 14.472 ( 0.000 6.535 -18.454) 19.577 15.134 ( 0.000 -10.226 2.147) 10.449 15.371 ( 0.000 -14.712 -5.842) 15.830 17.811 ( 0.000 3.516 13.781) 14.222 18.326 ( 0.000 -2.475 10.371) 10.662 18.402 ( 0.000 3.134 -3.540) 4.728 18.531 ( 0.000 2.024 -0.376) 2.059 21.430 ( 0.000 -19.075 8.938) 21.066 21.747 ( 0.000 -18.280 12.515) 22.154 22.187 ( 0.000 -12.817 -13.750) 18.797 22.500 ( 0.000 -15.985 -10.743) 19.260 22.939 ( 0.000 -0.458 3.491) 3.521 22.986 ( 0.000 3.504 2.477) 4.291 23.019 ( 0.000 12.637 -0.015) 12.637 23.073 ( 0.000 7.845 -0.070) 7.845 28.072 ( 0.000 5.155 0.577) 5.187 28.078 ( 0.000 5.642 0.558) 5.670 28.131 ( 0.000 7.444 -2.607) 7.887 28.169 ( 0.000 11.947 -2.588) 12.224 29.467 ( 0.000 18.976 35.558) 40.305 31.745 ( 0.000 9.969 -34.284) 35.704 33.094 ( 0.000 4.626 -0.780) 4.691 33.114 ( 0.000 14.445 -7.812) 16.422 33.511 ( 0.000 5.362 6.596) 8.500 33.622 ( 0.000 9.926 6.104) 11.652 34.004 ( 0.000 -0.468 -7.098) 7.114 34.066 ( 0.000 2.416 -5.232) 5.763 37.719 ( 0.000 -0.886 7.003) 7.059 38.093 ( 0.000 -2.862 -4.045) 4.955 38.303 ( 0.000 -5.666 5.421) 7.841 38.833 ( 0.000 -7.068 -10.702) 12.826 39.437 ( 0.000 -1.830 1.621) 2.445 39.440 ( 0.000 -2.433 2.438) 3.445 40.080 ( 0.000 -9.059 3.167) 9.597 40.121 ( 0.000 -6.217 -0.110) 6.218 ======================= Grid point 116 (41/72) ======================= q-point: ( 0.20 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 23.448 5.429 13.947) 27.817 1.747 ( 13.452 6.138 18.340) 23.559 2.489 ( 2.398 42.027 14.943) 44.669 2.623 ( -7.523 2.416 17.509) 19.210 2.866 ( -7.559 18.799 15.761) 25.670 3.095 ( 1.241 9.190 -0.993) 9.327 3.390 ( -2.739 41.282 -4.760) 41.646 3.493 ( -2.099 40.739 -0.962) 40.804 3.607 ( 0.808 33.714 1.304) 33.749 3.639 ( 0.997 8.327 1.415) 8.505 3.911 ( 0.375 30.885 1.191) 30.910 4.002 ( -0.655 24.650 1.486) 24.704 4.147 ( 1.868 1.075 -2.981) 3.679 4.273 ( 4.925 2.638 -5.291) 7.695 4.359 ( -3.410 7.564 -2.792) 8.754 4.515 ( 1.138 2.218 -1.951) 3.166 5.129 ( 2.801 -2.542 10.364) 11.033 5.528 ( -4.292 -5.136 10.182) 12.185 5.959 ( -2.559 14.789 19.894) 24.921 6.183 ( -3.539 5.567 7.795) 10.212 6.207 ( 3.826 3.196 3.350) 6.006 6.766 ( -3.430 -13.834 -18.399) 23.274 6.921 ( 6.499 -2.326 -8.203) 10.721 7.433 ( -5.479 6.583 -11.810) 14.589 7.843 ( 0.121 -2.731 -10.177) 10.538 7.908 ( 1.442 -5.980 -6.513) 8.959 8.175 ( -2.478 3.618 -11.854) 12.639 8.236 ( -2.402 -5.162 -8.701) 10.398 8.761 ( 0.259 18.195 -8.734) 20.184 8.899 ( 3.383 17.798 -11.252) 21.327 9.338 ( -3.166 4.129 4.013) 6.571 9.476 ( -0.431 3.975 1.251) 4.190 11.214 ( 0.927 -12.722 11.422) 17.122 11.436 ( -2.546 -6.281 12.056) 13.830 11.583 ( 3.560 -2.986 12.787) 13.604 11.797 ( -1.864 -6.506 8.711) 11.031 12.074 ( 3.167 -9.881 -4.650) 11.370 12.229 ( -2.268 4.639 11.713) 12.801 12.369 ( -2.252 13.636 1.371) 13.889 12.571 ( -0.812 -4.177 -0.090) 4.256 12.595 ( -0.059 -0.506 -0.416) 0.658 12.845 ( -4.581 -1.275 7.590) 8.957 13.047 ( 3.857 -0.680 5.070) 6.406 13.438 ( -7.649 3.114 -3.058) 8.807 13.732 ( -0.014 -4.416 -4.075) 6.009 13.791 ( -1.574 6.909 -1.660) 7.278 13.845 ( 0.750 3.079 0.600) 3.226 13.946 ( -1.182 9.702 -1.680) 9.917 14.334 ( -1.300 4.419 -15.533) 16.202 14.445 ( -2.357 6.433 -18.161) 19.410 15.179 ( 3.438 -10.759 -1.602) 11.408 15.361 ( -1.092 -14.161 -6.173) 15.487 17.824 ( 1.324 3.446 14.234) 14.705 18.153 ( -9.555 1.218 14.083) 17.061 18.474 ( 2.395 1.140 -6.146) 6.694 18.552 ( 0.997 1.767 -1.102) 2.309 21.487 ( 4.394 -19.334 8.842) 21.709 21.728 ( -1.826 -19.247 11.967) 22.738 22.228 ( 3.537 -12.562 -13.356) 18.674 22.476 ( -2.157 -15.427 -11.002) 19.070 22.926 ( -0.521 0.227 3.502) 3.548 22.975 ( -0.923 3.589 2.498) 4.469 23.043 ( 1.626 12.912 0.060) 13.014 23.087 ( 0.906 8.456 -0.225) 8.507 28.070 ( -0.137 5.267 0.576) 5.300 28.075 ( -0.219 5.073 0.407) 5.094 28.143 ( 0.838 8.525 -2.640) 8.964 28.170 ( 0.099 11.933 -2.758) 12.248 29.549 ( 8.193 19.819 38.210) 43.817 31.455 ( -36.739 19.331 8.666) 42.409 32.442 ( -15.854 15.849 -11.118) 25.023 33.200 ( -8.473 5.411 -14.672) 17.786 33.519 ( 0.397 4.869 7.088) 8.608 33.562 ( -2.643 5.981 6.823) 9.451 34.044 ( 1.382 0.036 -7.399) 7.527 34.058 ( -0.466 2.022 -5.749) 6.112 38.016 ( 14.936 -4.035 -2.468) 15.667 38.158 ( 8.561 -3.373 -4.360) 10.182 38.286 ( -1.518 -5.369 5.043) 7.521 38.781 ( -4.499 -6.328 -10.082) 12.725 39.470 ( 2.854 -2.312 2.857) 4.653 39.525 ( 5.437 -2.895 -0.612) 6.190 40.110 ( 2.752 -10.016 1.356) 10.476 40.144 ( 1.861 -6.962 -0.622) 7.233 ======================= Grid point 117 (42/72) ======================= q-point: ( 0.40 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 21.961 5.438 6.521) 23.545 2.075 ( 13.120 6.056 15.267) 21.021 2.382 ( -8.669 10.848 9.733) 16.957 2.502 ( -10.569 12.334 25.295) 30.061 2.781 ( 5.026 36.344 14.788) 39.559 2.978 ( -10.109 29.034 7.735) 31.701 3.402 ( 2.546 28.010 -8.600) 29.411 3.451 ( -1.997 36.591 -5.966) 37.128 3.615 ( 0.894 25.785 0.844) 25.814 3.644 ( -1.063 20.160 0.642) 20.198 3.932 ( 1.605 27.188 1.838) 27.297 3.973 ( -1.924 26.062 1.910) 26.203 4.195 ( 2.967 0.252 -2.561) 3.928 4.274 ( -4.025 2.700 -2.264) 5.349 4.420 ( 6.997 2.283 -1.631) 7.539 4.519 ( -1.691 2.859 -0.535) 3.364 5.223 ( 6.207 -1.791 10.728) 12.523 5.388 ( -8.218 -3.527 9.815) 13.278 5.944 ( 1.897 10.881 16.922) 20.208 6.039 ( -6.383 7.868 14.655) 17.816 6.396 ( 10.687 -2.614 -4.967) 12.071 6.623 ( -9.427 -10.347 -12.509) 18.773 7.094 ( 8.747 3.268 -10.119) 13.769 7.279 ( -8.276 5.282 -11.944) 15.462 7.874 ( 2.482 -0.228 -13.433) 13.662 7.920 ( -0.928 -2.385 -11.233) 11.521 8.132 ( -0.441 -2.085 -7.161) 7.471 8.169 ( -3.243 -5.498 -6.331) 8.990 8.814 ( 4.176 18.088 -5.634) 19.400 8.904 ( -3.009 17.771 -6.439) 19.140 9.333 ( 2.979 5.636 -0.878) 6.435 9.423 ( -4.143 5.230 -1.752) 6.898 11.264 ( 3.654 -11.345 12.844) 17.522 11.357 ( -4.516 -8.798 13.451) 16.695 11.664 ( 3.664 -0.729 10.619) 11.257 11.737 ( -3.227 -1.428 8.446) 9.154 12.147 ( 2.528 -3.304 1.549) 4.439 12.185 ( -1.678 5.859 8.281) 10.282 12.359 ( 2.683 2.485 4.030) 5.441 12.466 ( -5.965 -7.726 -1.974) 9.958 12.670 ( 4.112 1.517 3.266) 5.466 12.756 ( -3.926 -0.249 5.034) 6.389 13.140 ( 5.113 -0.706 4.405) 6.786 13.272 ( -7.155 0.414 2.840) 7.710 13.735 ( 0.370 -2.454 -3.163) 4.021 13.753 ( -1.413 0.755 -2.126) 2.662 13.876 ( 1.704 5.354 -1.075) 5.721 13.913 ( -1.754 9.051 -0.809) 9.255 14.335 ( 1.390 5.772 -16.660) 17.686 14.384 ( -2.926 6.330 -17.527) 18.863 15.256 ( 3.464 -11.823 -5.115) 13.339 15.322 ( -2.548 -13.022 -6.275) 14.678 17.874 ( 3.517 3.148 15.236) 15.951 17.979 ( -6.419 2.556 15.977) 17.407 18.516 ( 1.813 1.421 -6.041) 6.465 18.550 ( -1.102 1.628 -4.159) 4.600 21.585 ( 4.424 -19.519 9.837) 22.301 21.670 ( -3.423 -19.835 11.039) 22.957 22.320 ( 4.608 -13.060 -12.590) 18.716 22.412 ( -3.773 -14.259 -11.724) 18.841 22.929 ( 0.727 1.267 3.304) 3.612 22.951 ( -1.191 2.696 2.898) 4.134 23.076 ( 1.336 12.649 0.007) 12.719 23.095 ( -0.314 10.997 -0.215) 11.004 28.069 ( 0.005 5.058 0.476) 5.081 28.070 ( -0.156 4.870 0.393) 4.888 28.160 ( 0.665 10.303 -2.810) 10.700 28.170 ( -0.235 11.518 -2.950) 11.892 29.856 ( 21.433 22.346 44.408) 54.137 30.508 ( -40.012 25.889 46.424) 66.531 32.522 ( 14.351 9.045 -29.449) 33.986 32.890 ( -17.913 6.423 -24.241) 30.818 33.524 ( 0.194 4.971 7.522) 9.018 33.532 ( -0.648 5.218 7.524) 9.179 34.052 ( 0.119 0.987 -6.402) 6.479 34.056 ( -0.058 0.589 -6.763) 6.789 38.162 ( 3.928 -4.134 1.286) 5.846 38.235 ( -2.899 -4.811 3.706) 6.730 38.441 ( 12.066 -4.844 -8.748) 15.671 38.650 ( -7.743 -5.418 -9.366) 13.305 39.542 ( 3.288 -2.448 2.614) 4.862 39.585 ( -0.122 -2.749 0.618) 2.821 40.172 ( 2.091 -10.286 -1.530) 10.607 40.181 ( 1.070 -8.699 -1.599) 8.909 ======================= Grid point 120 (43/72) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.000 15.934 10.056) 18.842 1.790 ( 0.000 14.168 4.182) 14.772 2.746 ( 0.000 -5.641 -6.555) 8.648 2.868 ( 0.000 -6.631 -2.231) 6.996 2.891 ( 0.000 3.922 29.022) 29.285 3.177 ( 0.000 12.139 6.292) 13.672 3.729 ( 0.000 -5.074 -12.923) 13.884 3.744 ( 0.000 8.834 9.290) 12.820 4.108 ( 0.000 4.462 -2.716) 5.223 4.124 ( 0.000 4.611 15.121) 15.809 4.229 ( 0.000 0.117 -4.165) 4.166 4.445 ( 0.000 1.060 -0.482) 1.164 4.861 ( 0.000 34.641 0.172) 34.642 4.864 ( 0.000 26.065 2.847) 26.220 4.969 ( 0.000 65.788 -2.256) 65.827 5.145 ( 0.000 56.114 -3.342) 56.213 5.230 ( 0.000 29.543 6.713) 30.296 5.693 ( 0.000 23.924 -1.561) 23.975 5.998 ( 0.000 -4.740 -16.882) 17.535 6.424 ( 0.000 -16.166 -20.127) 25.815 6.506 ( 0.000 31.068 21.327) 37.684 6.605 ( 0.000 26.022 19.630) 32.596 6.853 ( 0.000 5.973 -4.465) 7.457 7.621 ( 0.000 -2.884 2.987) 4.152 7.766 ( 0.000 -1.065 -0.869) 1.375 7.836 ( 0.000 10.864 -0.931) 10.904 8.151 ( 0.000 -5.948 -6.772) 9.013 8.418 ( 0.000 15.374 -7.429) 17.075 9.182 ( 0.000 18.638 -7.673) 20.156 9.210 ( 0.000 18.612 -18.026) 25.911 9.464 ( 0.000 4.060 1.604) 4.365 9.558 ( 0.000 5.485 -2.583) 6.063 10.985 ( 0.000 -9.750 6.393) 11.659 11.301 ( 0.000 -12.073 11.264) 16.512 11.389 ( 0.000 -8.892 14.391) 16.916 11.462 ( 0.000 -22.040 3.396) 22.300 11.859 ( 0.000 -10.528 -3.124) 10.981 12.231 ( 0.000 -6.301 4.471) 7.726 12.267 ( 0.000 -18.612 -5.811) 19.498 12.430 ( 0.000 -15.921 -2.813) 16.167 12.657 ( 0.000 6.059 12.680) 14.054 12.896 ( 0.000 3.181 16.416) 16.721 13.075 ( 0.000 4.592 3.319) 5.666 13.539 ( 0.000 -7.092 1.046) 7.169 13.610 ( 0.000 -5.354 -8.174) 9.772 13.912 ( 0.000 1.488 -5.846) 6.032 14.078 ( 0.000 12.633 -0.149) 12.634 14.249 ( 0.000 17.485 -13.651) 22.183 14.524 ( 0.000 12.842 -14.924) 19.689 14.639 ( 0.000 7.285 -11.413) 13.540 14.965 ( 0.000 -1.679 -6.456) 6.671 14.990 ( 0.000 -20.633 -2.340) 20.765 17.929 ( 0.000 8.455 12.410) 15.016 18.320 ( 0.000 2.650 14.894) 15.128 18.511 ( 0.000 7.867 -5.918) 9.845 18.632 ( 0.000 8.687 1.382) 8.796 21.004 ( 0.000 -21.399 9.573) 23.443 21.317 ( 0.000 -22.531 12.247) 25.644 21.964 ( 0.000 -10.501 -19.709) 22.332 22.147 ( 0.000 -18.137 -13.967) 22.891 22.833 ( 0.000 -8.319 9.402) 12.554 23.005 ( 0.000 -1.783 5.784) 6.053 23.162 ( 0.000 2.535 -0.821) 2.665 23.254 ( 0.000 6.102 -1.928) 6.399 28.184 ( 0.000 5.317 0.615) 5.352 28.212 ( 0.000 6.186 1.717) 6.420 28.242 ( 0.000 3.231 -1.786) 3.692 28.365 ( 0.000 5.480 -2.644) 6.084 30.052 ( 0.000 38.052 30.201) 48.580 32.038 ( 0.000 18.232 -31.098) 36.048 33.219 ( 0.000 6.968 -1.857) 7.211 33.334 ( 0.000 6.520 -8.882) 11.018 33.680 ( 0.000 10.460 5.254) 11.705 33.907 ( 0.000 16.120 -2.433) 16.302 33.990 ( 0.000 -0.736 -4.345) 4.407 34.143 ( 0.000 5.068 -3.010) 5.895 37.696 ( 0.000 -1.258 6.797) 6.912 38.011 ( 0.000 -5.054 -2.716) 5.738 38.154 ( 0.000 -8.196 4.231) 9.224 38.643 ( 0.000 -11.022 -10.248) 15.050 39.379 ( 0.000 -3.301 2.387) 4.074 39.387 ( 0.000 -2.869 1.400) 3.192 39.879 ( 0.000 -9.845 5.468) 11.262 39.954 ( 0.000 -9.551 0.719) 9.578 ======================= Grid point 121 (44/72) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 21.194 13.551 8.895) 26.682 1.944 ( 12.990 13.501 6.650) 19.881 2.657 ( -5.520 0.037 -1.797) 5.805 2.829 ( -6.023 3.609 26.738) 27.645 2.982 ( 7.116 -8.334 -4.701) 11.925 3.181 ( 0.296 9.173 3.862) 9.957 3.692 ( -2.227 1.798 -5.460) 6.164 3.739 ( -1.234 5.417 1.477) 5.749 4.011 ( -6.436 -0.962 7.603) 10.007 4.091 ( -4.031 3.415 -0.045) 5.283 4.275 ( 3.740 1.678 -1.788) 4.472 4.461 ( 1.099 2.031 0.382) 2.341 4.864 ( 0.174 21.109 0.888) 21.129 4.871 ( 0.597 39.392 1.984) 39.446 4.982 ( 1.198 64.679 -2.148) 64.725 5.115 ( -2.268 54.450 -2.160) 54.540 5.259 ( 2.488 29.545 6.799) 30.419 5.625 ( -5.908 22.169 0.202) 22.944 5.997 ( 0.176 -3.713 -15.138) 15.587 6.291 ( -8.128 -2.850 -11.389) 14.279 6.552 ( 2.996 30.240 22.846) 38.019 6.651 ( 1.747 18.555 8.125) 20.331 6.949 ( 8.070 4.643 -3.181) 9.839 7.523 ( -7.273 -0.402 1.972) 7.547 7.773 ( 0.816 -4.950 -0.324) 5.028 7.902 ( 3.768 10.866 -3.487) 12.017 8.115 ( -2.342 -4.463 -5.065) 7.146 8.386 ( -3.276 15.295 -8.957) 18.025 9.154 ( 0.196 19.037 -8.986) 21.052 9.276 ( 2.907 17.845 -13.850) 22.776 9.442 ( -0.923 6.242 -0.337) 6.319 9.572 ( 0.330 5.122 -3.694) 6.324 10.977 ( 0.244 -11.015 8.880) 14.151 11.255 ( -3.795 -11.378 13.571) 18.112 11.442 ( 2.943 -11.357 13.253) 17.700 11.499 ( 3.108 -20.140 3.153) 20.621 11.863 ( 1.064 -11.027 -4.317) 11.890 12.167 ( -4.286 -12.578 -0.858) 13.316 12.309 ( 2.149 -12.408 -1.361) 12.667 12.417 ( -1.075 -14.327 -2.007) 14.506 12.675 ( 1.629 6.227 12.749) 14.282 12.869 ( -2.429 4.470 14.967) 15.808 13.112 ( 3.427 5.425 4.863) 8.051 13.518 ( -2.586 -2.838 2.116) 4.384 13.599 ( -0.622 -6.300 -8.061) 10.250 13.838 ( -9.431 1.960 1.609) 9.766 14.007 ( 0.562 11.510 -9.892) 15.187 14.290 ( 0.033 19.742 -7.661) 21.176 14.485 ( -1.821 9.983 -15.860) 18.829 14.611 ( -2.266 7.786 -11.924) 14.420 14.953 ( 0.509 -11.428 -4.042) 12.132 15.021 ( 0.869 -12.900 -5.315) 13.979 17.940 ( 1.100 8.310 12.840) 15.334 18.214 ( -7.207 5.281 15.002) 17.461 18.548 ( 2.152 6.689 -5.828) 9.129 18.645 ( 0.448 8.006 -0.156) 8.020 21.056 ( 4.172 -21.638 9.495) 23.995 21.295 ( -1.979 -22.221 11.861) 25.266 21.983 ( 1.733 -12.214 -18.590) 22.311 22.131 ( -1.460 -17.930 -14.290) 22.974 22.846 ( 1.335 -6.898 8.862) 11.309 22.989 ( -1.425 -1.980 5.785) 6.278 23.199 ( 2.791 2.474 -0.773) 3.809 23.261 ( 0.541 5.791 -1.719) 6.065 28.181 ( -0.199 5.140 0.696) 5.191 28.192 ( -0.946 5.082 1.094) 5.284 28.278 ( 2.282 4.425 -1.489) 5.196 28.364 ( -0.174 5.414 -2.680) 6.043 30.159 ( 10.435 39.245 30.985) 51.080 31.911 ( -18.309 23.916 -12.384) 32.567 32.828 ( -19.414 19.311 -7.274) 28.332 33.322 ( -7.077 5.325 -13.216) 15.909 33.674 ( -0.540 10.032 5.194) 11.310 33.730 ( -6.104 9.924 4.115) 12.357 34.055 ( 1.591 1.473 -4.263) 4.782 34.124 ( -1.463 4.459 -3.357) 5.770 37.915 ( 12.620 -5.371 0.351) 13.720 38.063 ( 6.429 -5.697 -2.902) 9.067 38.144 ( -0.779 -7.865 4.072) 8.891 38.606 ( -3.401 -10.363 -9.741) 14.623 39.410 ( 2.714 -3.353 2.565) 5.019 39.451 ( 4.579 -3.978 0.048) 6.066 39.885 ( 0.889 -10.959 4.944) 12.056 39.960 ( 0.392 -10.394 0.523) 10.414 ======================= Grid point 122 (45/72) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 21.568 10.693 6.702) 24.988 2.249 ( 11.554 11.903 9.510) 19.121 2.516 ( -7.138 5.768 6.534) 11.265 2.628 ( -12.020 5.685 22.695) 26.303 3.116 ( 4.769 -5.219 -4.074) 8.159 3.177 ( -1.098 0.946 -1.842) 2.344 3.663 ( 0.160 6.598 -6.443) 9.223 3.699 ( -2.286 8.267 0.059) 8.578 3.910 ( -1.523 -5.616 2.955) 6.526 3.967 ( -5.887 -1.454 0.799) 6.117 4.380 ( 5.319 1.355 -0.099) 5.490 4.462 ( -1.702 2.210 0.607) 2.854 4.870 ( 0.457 25.435 1.179) 25.466 4.879 ( -0.092 32.282 1.476) 32.316 5.017 ( 1.935 62.053 -1.920) 62.113 5.063 ( -2.371 57.582 -1.785) 57.659 5.336 ( 4.879 24.989 7.381) 26.509 5.472 ( -7.454 21.444 4.377) 23.121 6.026 ( 3.019 0.024 -12.154) 12.523 6.131 ( -6.479 1.270 -10.490) 12.395 6.620 ( 2.878 28.269 18.501) 33.907 6.661 ( -0.770 22.331 10.808) 24.821 7.147 ( 9.634 2.415 -2.313) 10.198 7.347 ( -8.865 0.708 -0.240) 8.896 7.814 ( 3.246 -5.589 -1.276) 6.588 7.901 ( -3.884 -1.605 -3.755) 5.636 8.140 ( 5.243 9.094 -5.981) 12.082 8.277 ( -6.424 14.329 -9.376) 18.290 9.200 ( 3.635 18.592 -7.012) 20.200 9.278 ( -2.727 17.645 -8.206) 19.650 9.471 ( 3.522 7.789 -5.995) 10.441 9.547 ( -2.742 6.602 -6.285) 9.519 11.026 ( 4.388 -12.158 12.687) 18.111 11.146 ( -5.994 -11.940 14.258) 19.540 11.499 ( 2.436 -14.456 9.908) 17.694 11.535 ( -0.401 -16.062 7.400) 17.689 11.933 ( 5.276 -13.344 -5.310) 15.300 12.058 ( -5.766 -14.514 -3.406) 15.984 12.351 ( 1.862 -10.124 -0.842) 10.328 12.389 ( -1.568 -11.355 -1.275) 11.533 12.725 ( 3.050 6.652 13.219) 15.109 12.800 ( -3.667 6.407 13.811) 15.660 13.222 ( 6.809 8.026 6.126) 12.178 13.395 ( -8.410 8.553 4.694) 12.881 13.602 ( 1.095 -8.243 -4.703) 9.553 13.659 ( -4.984 -5.945 -0.424) 7.769 14.083 ( 5.272 11.966 -10.098) 16.521 14.210 ( -5.996 16.903 -8.111) 19.683 14.498 ( 2.264 9.187 -14.538) 17.346 14.555 ( -2.800 9.088 -12.786) 15.935 14.982 ( 1.752 -13.191 -4.510) 14.051 15.015 ( -1.166 -13.030 -5.336) 14.129 17.982 ( 2.990 7.834 13.832) 16.175 18.073 ( -5.485 6.997 14.847) 17.305 18.593 ( 2.109 6.765 -5.177) 8.775 18.634 ( -1.439 7.235 -3.221) 8.049 21.153 ( 4.444 -21.720 9.980) 24.313 21.237 ( -3.342 -21.810 10.982) 24.647 22.032 ( 2.617 -15.195 -16.655) 22.697 22.088 ( -2.460 -17.127 -15.190) 23.025 22.890 ( 2.563 -4.516 7.667) 9.260 22.946 ( -2.457 -2.811 6.462) 7.463 23.252 ( 1.758 3.349 -0.917) 3.892 23.270 ( 0.012 4.799 -1.301) 4.972 28.177 ( -0.117 4.831 0.898) 4.915 28.179 ( -0.286 4.867 1.030) 4.983 28.324 ( 1.862 4.943 -2.154) 5.704 28.354 ( -0.899 5.242 -2.607) 5.923 30.526 ( 24.363 41.287 31.533) 57.381 31.207 ( -37.829 39.149 24.107) 59.539 32.775 ( 9.767 14.730 -24.001) 29.806 33.064 ( -14.839 9.630 -21.058) 27.502 33.664 ( -0.031 8.513 5.604) 10.192 33.674 ( -0.904 8.221 5.957) 10.193 34.076 ( 0.736 1.705 -3.824) 4.251 34.095 ( -1.104 3.009 -3.625) 4.839 38.050 ( 3.280 -6.406 1.381) 7.328 38.107 ( -2.063 -7.233 2.881) 8.054 38.307 ( 11.141 -7.987 -6.729) 15.271 38.497 ( -6.809 -9.149 -8.588) 14.276 39.477 ( 3.043 -3.592 2.207) 5.200 39.513 ( 0.358 -4.019 0.468) 4.062 39.923 ( 2.280 -12.871 2.411) 13.292 39.959 ( -0.795 -12.182 0.594) 12.222 ======================= Grid point 125 (46/72) ======================= q-point: ( 0.00 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 0.000 18.823 2.851) 19.037 2.111 ( 0.000 14.302 -8.395) 16.584 2.563 ( 0.000 -5.553 -0.470) 5.573 2.785 ( 0.000 -0.800 -0.085) 0.804 3.016 ( 0.000 5.489 2.525) 6.041 3.422 ( 0.000 13.078 6.318) 14.524 3.553 ( 0.000 -11.125 -12.762) 16.930 3.902 ( 0.000 4.415 9.985) 10.917 4.072 ( 0.000 -3.027 17.222) 17.486 4.108 ( 0.000 -4.964 -7.626) 9.099 4.204 ( 0.000 -1.446 -2.398) 2.801 4.473 ( 0.000 0.951 2.685) 2.848 4.916 ( 0.000 0.024 -1.296) 1.296 5.288 ( 0.000 6.854 -1.310) 6.978 5.411 ( 0.000 -12.153 -19.805) 23.237 5.812 ( 0.000 -0.886 -17.333) 17.355 5.960 ( 0.000 26.974 10.577) 28.973 6.305 ( 0.000 26.144 9.896) 27.954 6.406 ( 0.000 20.890 -4.442) 21.357 6.516 ( 0.000 43.211 -0.843) 43.219 7.092 ( 0.000 14.547 7.845) 16.528 7.200 ( 0.000 22.749 14.688) 27.079 7.429 ( 0.000 -11.266 9.397) 14.671 7.481 ( 0.000 58.320 7.151) 58.757 8.002 ( 0.000 25.106 6.119) 25.841 8.019 ( 0.000 0.931 -5.548) 5.626 8.358 ( 0.000 38.462 -0.568) 38.467 8.854 ( 0.000 28.209 -1.029) 28.227 9.491 ( 0.000 9.416 -2.373) 9.711 9.506 ( 0.000 9.406 -16.256) 18.781 9.644 ( 0.000 16.029 -7.041) 17.508 9.676 ( 0.000 6.054 -8.865) 10.734 10.804 ( 0.000 -7.585 1.479) 7.728 10.941 ( 0.000 -23.284 -1.539) 23.335 11.056 ( 0.000 -14.936 10.825) 18.446 11.168 ( 0.000 -12.524 10.195) 16.148 11.596 ( 0.000 -15.866 -0.035) 15.866 11.811 ( 0.000 -25.397 -3.442) 25.629 11.972 ( 0.000 -18.366 -1.052) 18.396 11.976 ( 0.000 -27.592 -0.589) 27.599 12.781 ( 0.000 5.720 12.468) 13.718 12.977 ( 0.000 2.837 14.072) 14.355 13.137 ( 0.000 -0.305 4.264) 4.275 13.378 ( 0.000 -5.377 -4.827) 7.226 13.477 ( 0.000 -7.363 0.494) 7.379 13.879 ( 0.000 -3.686 -9.309) 10.012 14.283 ( 0.000 2.041 -0.674) 2.149 14.407 ( 0.000 -3.212 -2.867) 4.305 14.668 ( 0.000 -4.678 0.781) 4.742 14.764 ( 0.000 9.110 -7.458) 11.773 14.841 ( 0.000 16.725 -10.850) 19.936 15.140 ( 0.000 12.984 -17.262) 21.600 18.170 ( 0.000 15.399 10.284) 18.517 18.448 ( 0.000 10.104 14.074) 17.325 18.730 ( 0.000 13.375 -7.537) 15.352 18.891 ( 0.000 15.883 -0.852) 15.906 20.586 ( 0.000 -18.873 13.078) 22.961 20.871 ( 0.000 -20.230 12.688) 23.879 21.640 ( 0.000 -22.077 -13.495) 25.875 21.777 ( 0.000 -19.942 -16.886) 26.131 22.691 ( 0.000 -3.522 7.763) 8.525 22.938 ( 0.000 -3.737 6.103) 7.156 23.144 ( 0.000 -4.104 -2.416) 4.762 23.270 ( 0.000 -4.149 -3.750) 5.593 28.270 ( 0.000 2.999 0.340) 3.018 28.281 ( 0.000 1.124 -0.402) 1.194 28.300 ( 0.000 2.314 1.462) 2.737 28.394 ( 0.000 -1.548 -0.547) 1.642 30.947 ( 0.000 47.411 20.611) 51.697 32.456 ( 0.000 21.794 -26.065) 33.976 33.322 ( 0.000 1.021 -4.503) 4.617 33.410 ( 0.000 1.258 -9.241) 9.327 33.897 ( 0.000 9.982 5.046) 11.185 33.986 ( 0.000 0.902 2.063) 2.251 34.205 ( 0.000 12.233 -3.066) 12.611 34.262 ( 0.000 6.233 -0.832) 6.288 37.673 ( 0.000 -0.895 6.339) 6.402 37.896 ( 0.000 -5.984 -0.877) 6.048 38.003 ( 0.000 -5.825 2.005) 6.161 38.405 ( 0.000 -11.851 -9.304) 15.067 39.315 ( 0.000 -2.772 2.093) 3.473 39.328 ( 0.000 -2.762 1.291) 3.049 39.697 ( 0.000 -7.735 4.709) 9.056 39.758 ( 0.000 -9.123 1.446) 9.237 ======================= Grid point 126 (47/72) ======================= q-point: ( 0.20 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 17.641 16.559 3.577) 24.458 2.259 ( 12.354 14.968 -4.631) 19.953 2.596 ( 2.720 -3.081 -0.925) 4.213 2.823 ( 3.012 -1.993 -0.524) 3.650 2.959 ( -4.907 4.558 3.029) 7.351 3.355 ( -6.081 8.450 2.467) 10.699 3.558 ( 0.475 -9.394 -12.679) 15.787 3.892 ( -0.738 4.741 10.099) 11.180 3.965 ( -7.449 -1.649 2.823) 8.134 4.064 ( -4.809 -3.367 0.017) 5.870 4.261 ( 4.067 -2.096 1.502) 4.816 4.477 ( -0.036 -0.546 1.878) 1.956 4.933 ( 1.571 -0.298 -1.141) 1.964 5.223 ( -5.599 4.807 -1.470) 7.524 5.436 ( 2.130 -11.130 -18.566) 21.751 5.725 ( -6.354 -0.336 -12.521) 14.045 5.978 ( 1.820 25.208 7.408) 26.337 6.243 ( -4.035 29.636 11.674) 32.107 6.480 ( 3.804 25.042 -5.133) 25.844 6.523 ( 0.655 42.638 -0.142) 42.643 7.104 ( 2.078 11.256 8.965) 14.539 7.266 ( 5.031 22.552 12.566) 26.302 7.402 ( -2.404 -9.600 9.761) 13.900 7.505 ( 1.836 57.067 8.936) 57.792 7.937 ( -5.935 17.887 -3.125) 19.104 7.956 ( -4.234 9.218 3.590) 10.761 8.432 ( 5.755 35.651 -2.129) 36.175 8.820 ( -3.260 27.919 -2.714) 28.239 9.470 ( 0.829 10.635 -8.155) 13.427 9.584 ( 3.607 11.378 -11.158) 16.339 9.641 ( -0.273 12.767 -6.805) 14.469 9.684 ( 0.864 7.999 -8.683) 11.837 10.759 ( -1.722 -10.319 4.570) 11.416 10.994 ( -1.965 -13.520 7.958) 15.811 11.032 ( 2.744 -21.552 3.454) 21.999 11.189 ( 1.166 -14.351 7.946) 16.446 11.595 ( 0.248 -16.116 -0.320) 16.121 11.775 ( -3.059 -23.698 -2.882) 24.067 11.978 ( 0.533 -23.680 -0.715) 23.697 11.984 ( 0.535 -23.540 -1.499) 23.594 12.803 ( 2.006 5.677 12.461) 13.839 12.958 ( -1.526 2.819 12.545) 12.948 13.199 ( 5.355 -0.007 5.616) 7.760 13.379 ( 0.131 -5.166 -3.970) 6.517 13.466 ( -0.669 -6.525 -0.107) 6.560 13.856 ( -3.925 -0.613 -4.494) 5.998 14.198 ( -2.771 2.261 -5.816) 6.828 14.476 ( 2.295 -8.627 -2.730) 9.335 14.635 ( -2.117 4.804 -1.635) 5.498 14.781 ( -2.478 13.207 -7.230) 15.259 14.810 ( 1.554 9.297 -8.891) 12.958 15.096 ( -3.842 11.509 -16.175) 20.220 18.177 ( 0.760 15.201 10.632) 18.566 18.384 ( -4.899 11.732 13.462) 18.517 18.754 ( 1.861 13.093 -6.865) 14.900 18.885 ( -0.754 14.947 -2.156) 15.120 20.632 ( 3.801 -19.222 12.687) 23.343 20.854 ( -1.601 -20.135 12.527) 23.768 21.643 ( 0.410 -21.951 -13.711) 25.885 21.755 ( -1.861 -20.327 -16.195) 26.057 22.721 ( 2.709 -3.488 7.720) 8.894 22.922 ( -1.548 -3.581 6.214) 7.337 23.174 ( 2.452 -4.609 -2.281) 5.697 23.270 ( -0.027 -4.402 -3.423) 5.576 28.258 ( -0.872 2.039 0.531) 2.281 28.265 ( -0.646 2.569 0.498) 2.696 28.334 ( 1.993 1.255 0.301) 2.375 28.396 ( 0.137 -1.184 -0.579) 1.325 31.063 ( 10.968 46.975 20.072) 52.248 32.402 ( -8.076 23.767 -17.766) 30.753 33.150 ( -11.740 10.904 -7.053) 17.506 33.377 ( -4.383 -0.760 -10.860) 11.736 33.878 ( -1.704 8.561 4.688) 9.908 33.927 ( -4.491 8.352 2.385) 9.778 34.133 ( -2.772 6.778 0.082) 7.324 34.230 ( -2.623 5.551 -0.723) 6.182 37.814 ( 8.957 -4.248 2.365) 10.191 37.938 ( 4.969 -6.231 -1.280) 8.072 37.997 ( -0.490 -5.849 2.141) 6.248 38.379 ( -2.453 -11.395 -8.659) 14.520 39.344 ( 2.522 -2.870 2.198) 4.408 39.374 ( 3.612 -3.456 0.651) 5.041 39.686 ( -0.817 -8.378 4.739) 9.660 39.749 ( -0.866 -9.711 1.424) 9.853 ======================= Grid point 127 (48/72) ======================= q-point: ( 0.40 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 18.491 12.467 6.130) 23.128 2.531 ( 7.668 13.615 2.982) 15.908 2.629 ( 0.276 6.657 3.072) 7.337 2.782 ( -7.794 8.406 3.607) 12.017 2.963 ( 7.618 -7.163 -5.641) 11.881 3.173 ( -10.275 0.196 -3.996) 11.027 3.600 ( 4.611 -8.561 -15.104) 17.963 3.773 ( -10.140 -4.928 -11.783) 16.308 3.889 ( 0.961 5.197 10.233) 11.518 3.947 ( -4.565 2.068 8.274) 9.673 4.361 ( 4.938 -2.622 2.168) 5.997 4.450 ( -2.815 -2.549 1.312) 4.018 4.985 ( 3.390 -0.239 -0.822) 3.497 5.086 ( -6.086 1.480 -0.603) 6.292 5.499 ( 3.793 -7.818 -15.776) 18.011 5.597 ( -5.281 -3.184 -12.434) 13.879 6.042 ( 4.116 27.574 9.583) 29.481 6.144 ( -5.039 30.300 12.140) 33.029 6.528 ( 1.085 36.731 -2.694) 36.846 6.538 ( 0.270 37.948 -1.426) 37.976 7.188 ( 5.245 3.405 8.745) 10.751 7.300 ( -4.259 -1.226 8.938) 9.976 7.418 ( 5.913 24.677 12.164) 28.141 7.520 ( -1.865 47.944 12.500) 49.582 7.827 ( -2.408 9.718 -3.618) 10.646 7.858 ( -4.095 19.005 2.739) 19.633 8.573 ( 7.022 32.187 -4.392) 33.236 8.717 ( -6.069 29.169 -4.832) 30.183 9.519 ( 3.231 11.234 -8.487) 14.446 9.586 ( -2.516 11.422 -9.171) 14.862 9.673 ( 2.351 12.172 -8.997) 15.317 9.700 ( 0.018 10.459 -9.021) 13.812 10.776 ( 3.461 -11.750 9.609) 15.568 10.886 ( -5.968 -12.728 11.820) 18.366 11.124 ( 3.993 -19.798 2.583) 20.362 11.187 ( -1.660 -17.436 4.966) 18.206 11.623 ( 2.564 -17.823 -1.035) 18.037 11.696 ( -3.902 -20.817 -1.892) 21.264 11.989 ( 0.419 -24.855 -1.230) 24.889 11.992 ( 0.157 -23.699 -1.801) 23.768 12.858 ( 2.856 5.062 12.228) 13.539 12.916 ( -2.380 3.750 11.858) 12.662 13.329 ( 5.008 -5.011 4.062) 8.166 13.378 ( -0.561 -6.253 -1.053) 6.365 13.487 ( 4.567 1.545 -0.106) 4.822 13.677 ( -10.888 5.765 1.937) 12.472 14.249 ( 6.387 -0.589 -11.035) 12.764 14.411 ( -7.305 -6.030 -8.742) 12.890 14.644 ( 2.560 10.063 -1.417) 10.479 14.707 ( -3.166 10.514 -2.836) 11.341 14.887 ( 4.553 6.884 -10.639) 13.465 14.994 ( -5.189 8.827 -13.736) 17.133 18.208 ( 2.308 14.609 11.476) 18.721 18.280 ( -4.325 13.567 12.510) 18.954 18.801 ( 2.460 13.203 -5.928) 14.680 18.853 ( -2.163 13.781 -4.391) 14.624 20.724 ( 4.267 -19.703 12.181) 23.554 20.803 ( -3.055 -19.953 12.213) 23.593 21.663 ( 1.543 -21.659 -14.215) 25.953 21.707 ( -2.359 -21.095 -15.026) 26.007 22.795 ( 3.826 -3.399 7.391) 8.989 22.872 ( -3.098 -3.399 6.738) 8.158 23.229 ( 2.272 -5.141 -2.257) 6.056 23.262 ( -0.869 -4.933 -2.728) 5.704 28.247 ( -0.099 2.120 0.727) 2.243 28.252 ( -0.504 2.320 0.663) 2.465 28.373 ( 1.460 0.375 -0.265) 1.531 28.394 ( -0.484 -0.459 -0.547) 0.862 31.423 ( 22.491 44.282 17.145) 52.542 31.987 ( -27.527 35.754 6.606) 45.605 33.063 ( 4.342 11.803 -17.036) 21.176 33.227 ( -8.743 4.761 -15.642) 18.541 33.845 ( -0.551 8.358 3.653) 9.138 33.860 ( -1.803 10.142 3.246) 10.801 34.124 ( 1.212 2.806 0.728) 3.142 34.169 ( -2.743 3.776 -0.009) 4.667 37.923 ( 2.786 -5.519 1.198) 6.297 37.969 ( -1.588 -5.570 1.463) 5.974 38.132 ( 9.474 -8.739 -4.197) 13.555 38.294 ( -5.627 -10.305 -6.983) 13.660 39.407 ( 2.822 -3.004 1.915) 4.545 39.435 ( 0.949 -3.396 0.570) 3.571 39.681 ( 0.915 -10.378 3.766) 11.078 39.719 ( -1.935 -10.803 1.888) 11.136 ======================= Grid point 130 (49/72) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 0.000 11.465 -3.459) 11.975 2.209 ( 0.000 -2.020 -11.900) 12.071 2.707 ( 0.000 15.993 -5.384) 16.875 2.856 ( 0.000 7.649 2.619) 8.085 3.092 ( 0.000 2.270 -7.685) 8.013 3.306 ( 0.000 -12.436 -13.074) 18.044 3.597 ( 0.000 0.447 7.526) 7.539 3.908 ( 0.000 -13.829 -11.835) 18.202 3.967 ( 0.000 7.707 10.455) 12.989 4.138 ( 0.000 7.196 6.899) 9.969 4.176 ( 0.000 -1.647 0.533) 1.731 4.439 ( 0.000 -4.415 2.396) 5.024 4.937 ( 0.000 2.937 -8.102) 8.618 5.209 ( 0.000 -6.205 -13.399) 14.766 5.365 ( 0.000 1.632 -3.177) 3.571 5.570 ( 0.000 -14.237 -16.315) 21.653 6.333 ( 0.000 14.005 15.045) 20.554 6.710 ( 0.000 5.397 1.756) 5.676 6.773 ( 0.000 19.375 17.235) 25.931 7.141 ( 0.000 -6.609 10.027) 12.010 7.252 ( 0.000 25.661 4.916) 26.128 7.359 ( 0.000 2.749 17.944) 18.153 7.367 ( 0.000 0.928 11.132) 11.171 7.850 ( 0.000 -8.916 0.177) 8.918 8.635 ( 0.000 48.383 -1.143) 48.397 8.932 ( 0.000 45.130 1.089) 45.143 9.260 ( 0.000 38.604 -10.664) 40.050 9.525 ( 0.000 29.464 -3.951) 29.728 9.653 ( 0.000 16.753 -1.757) 16.845 9.680 ( 0.000 11.418 -3.806) 12.036 9.754 ( 0.000 0.299 -10.816) 10.820 10.033 ( 0.000 21.608 -6.906) 22.684 10.508 ( 0.000 -17.164 0.860) 17.186 10.704 ( 0.000 -2.121 -2.357) 3.171 10.805 ( 0.000 -9.325 4.004) 10.148 10.905 ( 0.000 -12.883 4.922) 13.791 11.185 ( 0.000 -24.678 1.968) 24.756 11.235 ( 0.000 -31.745 -0.946) 31.759 11.353 ( 0.000 -30.652 1.958) 30.714 11.523 ( 0.000 -24.255 -2.299) 24.364 12.896 ( 0.000 6.129 7.054) 9.344 12.992 ( 0.000 -0.773 7.547) 7.586 13.051 ( 0.000 -5.312 -0.280) 5.319 13.245 ( 0.000 -9.641 0.659) 9.663 13.457 ( 0.000 5.734 2.399) 6.216 13.775 ( 0.000 -6.779 -5.166) 8.523 14.175 ( 0.000 -5.103 3.191) 6.019 14.280 ( 0.000 -6.962 0.703) 6.997 14.802 ( 0.000 10.281 -3.213) 10.772 14.933 ( 0.000 5.470 -7.924) 9.629 15.152 ( 0.000 12.812 -8.131) 15.174 15.336 ( 0.000 5.030 -12.461) 13.438 18.547 ( 0.000 20.709 7.211) 21.928 18.725 ( 0.000 16.514 10.434) 19.534 18.988 ( 0.000 8.333 -6.710) 10.699 19.179 ( 0.000 7.568 -3.802) 8.469 20.320 ( 0.000 -3.091 14.794) 15.114 20.568 ( 0.000 -6.296 11.174) 12.826 21.119 ( 0.000 -27.979 -6.270) 28.673 21.272 ( 0.000 -28.418 -8.291) 29.602 22.712 ( 0.000 4.842 1.054) 4.956 22.893 ( 0.000 0.129 2.561) 2.564 23.014 ( 0.000 -7.933 -3.530) 8.683 23.126 ( 0.000 -8.719 -3.595) 9.431 28.299 ( 0.000 0.677 0.018) 0.677 28.308 ( 0.000 0.822 0.017) 0.822 28.317 ( 0.000 -0.196 0.461) 0.501 28.347 ( 0.000 -2.311 -0.103) 2.314 31.894 ( 0.000 43.806 11.459) 45.280 32.881 ( 0.000 18.843 -20.223) 27.641 33.181 ( 0.000 -15.614 -3.434) 15.988 33.379 ( 0.000 -4.625 -11.474) 12.371 34.042 ( 0.000 4.074 6.222) 7.437 34.059 ( 0.000 5.376 5.152) 7.446 34.379 ( 0.000 4.803 0.612) 4.842 34.389 ( 0.000 5.668 -0.590) 5.698 37.665 ( 0.000 0.341 5.268) 5.279 37.779 ( 0.000 -5.171 1.179) 5.304 37.943 ( 0.000 0.217 -1.160) 1.180 38.178 ( 0.000 -10.056 -7.305) 12.429 39.272 ( 0.000 -1.363 1.807) 2.264 39.281 ( 0.000 -1.699 1.391) 2.196 39.573 ( 0.000 -4.175 3.366) 5.363 39.603 ( 0.000 -5.724 1.898) 6.030 ======================= Grid point 131 (50/72) ======================= q-point: ( 0.20 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 14.471 9.938 -2.637) 17.752 2.371 ( 13.860 -1.940 -10.382) 17.426 2.739 ( 3.030 14.474 -5.768) 15.873 2.878 ( 1.316 7.039 2.512) 7.589 3.041 ( -3.922 3.863 -8.063) 9.763 3.283 ( -2.256 -11.106 -12.084) 16.566 3.529 ( -5.982 0.777 2.083) 6.382 3.828 ( -7.380 -12.104 -12.330) 18.788 3.974 ( 0.760 6.749 10.014) 12.100 4.110 ( -2.065 6.668 5.752) 9.045 4.212 ( 2.526 -2.533 3.189) 4.793 4.421 ( -1.719 -4.918 2.264) 5.680 4.953 ( 1.520 3.210 -7.641) 8.426 5.226 ( 1.351 -7.327 -14.063) 15.915 5.285 ( -6.286 1.498 -2.950) 7.103 5.521 ( -4.165 -12.709 -14.939) 20.051 6.357 ( 3.014 15.423 15.755) 22.252 6.736 ( -3.376 18.770 17.403) 25.818 6.799 ( 6.701 4.489 2.393) 8.413 7.143 ( -0.649 -3.912 5.601) 6.863 7.239 ( -0.731 20.654 9.791) 22.869 7.325 ( -1.533 4.635 16.031) 16.758 7.413 ( 3.049 0.028 11.216) 11.624 7.790 ( -5.290 -8.160 1.313) 9.813 8.656 ( 1.947 48.160 -1.076) 48.212 8.893 ( -3.298 45.658 0.861) 45.785 9.288 ( 2.322 37.215 -10.799) 38.819 9.471 ( -3.070 29.470 -4.489) 29.967 9.662 ( 0.833 15.103 -2.151) 15.278 9.745 ( -0.872 1.699 -9.353) 9.546 9.790 ( 7.641 13.429 -4.714) 16.154 10.039 ( 0.321 21.305 -7.150) 22.475 10.526 ( 1.618 -13.444 1.678) 13.644 10.709 ( 0.228 -6.870 0.238) 6.878 10.773 ( -2.325 -8.066 3.720) 9.182 10.898 ( -1.060 -13.703 3.578) 14.202 11.179 ( -0.286 -25.125 1.801) 25.191 11.229 ( -0.623 -29.172 -0.304) 29.180 11.365 ( 1.176 -31.542 1.000) 31.579 11.503 ( -1.759 -25.348 -2.170) 25.502 12.910 ( 1.201 5.380 6.957) 8.876 12.979 ( -0.719 0.036 6.546) 6.586 13.095 ( 3.163 -6.391 0.199) 7.134 13.234 ( -0.963 -9.469 1.052) 9.576 13.495 ( 3.805 7.154 2.614) 8.515 13.814 ( 2.823 -4.320 -4.870) 7.095 14.111 ( -4.630 -4.768 3.359) 7.447 14.269 ( -1.715 -9.079 0.148) 9.241 14.825 ( 2.051 10.684 -3.474) 11.420 14.961 ( 2.587 5.472 -8.447) 10.392 15.103 ( -4.223 12.993 -7.677) 15.671 15.283 ( -4.547 5.205 -12.102) 13.936 18.551 ( 0.443 20.634 7.461) 21.945 18.689 ( -2.942 17.619 9.860) 20.404 19.006 ( 1.597 7.974 -6.239) 10.250 19.159 ( -1.760 7.292 -4.167) 8.581 20.355 ( 2.968 -3.923 13.835) 14.684 20.551 ( -1.566 -6.247 11.106) 12.839 21.127 ( 0.815 -27.715 -6.682) 28.520 21.252 ( -1.710 -28.035 -8.245) 29.272 22.733 ( 1.892 4.218 1.741) 4.939 22.882 ( -1.072 0.430 2.815) 3.043 23.034 ( 1.695 -8.324 -3.232) 9.088 23.123 ( -0.350 -8.857 -3.301) 9.459 28.286 ( -0.582 1.164 0.198) 1.316 28.298 ( -0.693 0.901 0.078) 1.139 28.335 ( 1.115 -0.880 0.179) 1.432 28.355 ( 0.531 -2.281 -0.117) 2.345 31.987 ( 8.641 42.106 10.379) 44.218 32.849 ( -4.331 19.129 -16.161) 25.414 33.179 ( -0.183 -11.583 -5.148) 12.677 33.309 ( -5.687 -3.343 -10.839) 12.689 34.015 ( -1.504 5.686 5.269) 7.897 34.066 ( 0.145 4.732 4.867) 6.790 34.285 ( -7.383 6.355 1.309) 9.829 34.329 ( -4.330 3.634 1.008) 5.742 37.751 ( 5.939 -1.768 2.864) 6.827 37.821 ( 4.437 -4.930 0.563) 6.656 37.934 ( -0.855 0.045 -0.944) 1.274 38.160 ( -1.778 -9.766 -6.645) 11.946 39.300 ( 2.479 -1.320 1.940) 3.413 39.317 ( 3.040 -2.035 1.216) 3.855 39.553 ( -1.792 -4.453 3.396) 5.880 39.585 ( -1.653 -6.060 1.864) 6.552 ======================= Grid point 132 (51/72) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 14.725 7.430 0.030) 16.494 2.686 ( 8.101 3.146 -3.513) 9.374 2.815 ( 3.446 2.750 -5.332) 6.918 2.880 ( 1.720 5.341 -2.940) 6.335 2.990 ( 0.285 11.114 -8.664) 14.095 3.165 ( -10.486 -0.963 -5.749) 11.997 3.434 ( 1.419 -6.931 -12.107) 14.023 3.608 ( -11.826 -10.529 -14.518) 21.482 4.002 ( 1.928 6.779 8.663) 11.168 4.055 ( -2.804 7.325 7.104) 10.582 4.281 ( 3.873 -5.047 4.323) 7.692 4.364 ( -3.479 -5.733 3.109) 7.392 5.008 ( 3.808 3.346 -6.194) 8.004 5.122 ( -6.768 2.645 -4.752) 8.682 5.300 ( 4.410 -9.458 -12.966) 16.644 5.411 ( -5.575 -10.970 -13.588) 18.331 6.469 ( 6.973 17.365 17.174) 25.399 6.625 ( -6.761 18.858 18.028) 26.951 6.950 ( 6.792 2.908 2.577) 7.825 7.078 ( -4.977 2.943 2.119) 6.158 7.253 ( 1.791 9.644 14.817) 17.769 7.293 ( -1.675 7.643 14.878) 16.810 7.506 ( 5.676 -2.470 7.778) 9.941 7.648 ( -7.211 -5.738 4.203) 10.129 8.717 ( 3.660 47.444 -0.635) 47.589 8.806 ( -4.402 46.518 0.185) 46.726 9.348 ( 3.069 34.986 -9.799) 36.462 9.411 ( -2.733 32.650 -6.899) 33.483 9.686 ( 1.397 10.429 -3.723) 11.162 9.718 ( -1.475 5.219 -6.515) 8.477 9.946 ( 6.023 16.003 -6.120) 18.161 10.029 ( -1.754 19.502 -7.279) 20.891 10.577 ( 3.199 -8.158 4.272) 9.748 10.661 ( -4.220 -9.018 5.996) 11.622 10.780 ( 2.848 -11.398 0.452) 11.757 10.851 ( -3.154 -14.646 1.872) 15.098 11.184 ( 0.806 -25.338 1.396) 25.390 11.208 ( -1.248 -26.367 0.703) 26.405 11.402 ( 2.194 -31.060 -0.667) 31.145 11.454 ( -2.539 -28.224 -1.721) 28.390 12.939 ( 1.376 3.725 6.662) 7.755 12.963 ( -0.839 1.830 6.401) 6.710 13.160 ( 2.583 -8.182 0.226) 8.583 13.205 ( -1.718 -8.996 0.985) 9.211 13.625 ( 8.037 8.666 2.693) 12.122 13.797 ( -6.137 6.159 0.051) 8.694 14.082 ( 3.643 -11.266 -0.202) 11.842 14.194 ( -5.098 -11.291 -0.992) 12.428 14.889 ( 3.973 11.823 -4.496) 13.259 14.991 ( -5.145 12.875 -6.227) 15.199 15.044 ( 4.649 5.425 -9.772) 12.105 15.164 ( -6.031 5.331 -11.145) 13.748 18.572 ( 1.582 20.277 8.092) 21.889 18.621 ( -2.955 19.311 8.935) 21.482 19.051 ( 2.509 7.387 -5.595) 9.600 19.109 ( -2.702 7.085 -4.910) 9.033 20.430 ( 3.690 -5.301 12.127) 13.740 20.502 ( -2.909 -6.027 11.202) 13.049 21.156 ( 1.925 -27.340 -7.441) 28.400 21.205 ( -2.469 -27.441 -7.995) 28.689 22.787 ( 2.890 2.812 2.803) 4.911 22.846 ( -2.334 1.398 3.117) 4.137 23.075 ( 1.881 -8.968 -2.716) 9.557 23.108 ( -1.095 -9.096 -2.772) 9.572 28.279 ( -0.020 1.456 0.212) 1.472 28.285 ( -0.484 1.295 0.155) 1.391 28.355 ( 0.683 -1.760 -0.012) 1.888 28.362 ( 0.049 -2.229 -0.109) 2.232 32.257 ( 16.061 36.402 6.412) 40.301 32.626 ( -16.126 26.353 -2.861) 31.027 33.180 ( 0.664 -3.599 -10.038) 10.684 33.213 ( -2.553 -4.818 -10.934) 12.219 34.007 ( 1.117 7.401 3.202) 8.141 34.051 ( -1.999 7.696 2.861) 8.450 34.176 ( -1.079 1.950 3.383) 4.051 34.225 ( -4.478 1.280 2.592) 5.330 37.845 ( 3.315 -1.730 0.566) 3.781 37.903 ( -2.060 -0.550 -0.432) 2.175 37.967 ( 7.324 -7.040 -2.066) 10.366 38.095 ( -4.418 -8.858 -4.865) 11.030 39.365 ( 3.019 -0.963 1.940) 3.715 39.384 ( 2.109 -1.424 1.031) 2.745 39.511 ( -1.215 -6.116 3.269) 7.040 39.536 ( -2.613 -6.863 2.072) 7.631 ======================= Grid point 135 (52/72) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 0.000 -3.480 -8.441) 9.130 2.156 ( 0.000 3.480 -8.441) 9.130 2.986 ( 0.000 -4.554 -6.374) 7.834 2.986 ( 0.000 4.554 -6.374) 7.834 3.097 ( 0.000 -2.159 -7.151) 7.470 3.097 ( 0.000 2.159 -7.151) 7.470 3.638 ( 0.000 -8.897 -2.362) 9.205 3.638 ( 0.000 8.897 -2.362) 9.205 4.118 ( 0.000 -4.830 3.882) 6.197 4.118 ( 0.000 4.830 3.882) 6.197 4.310 ( 0.000 -8.153 2.986) 8.683 4.310 ( 0.000 8.153 2.986) 8.683 5.064 ( 0.000 -8.795 -14.657) 17.093 5.064 ( 0.000 8.795 -14.657) 17.093 5.391 ( 0.000 -2.671 -5.254) 5.894 5.391 ( 0.000 2.671 -5.254) 5.894 6.603 ( 0.000 -12.102 14.626) 18.983 6.603 ( 0.000 12.102 14.626) 18.983 7.047 ( 0.000 -6.544 10.794) 12.623 7.047 ( 0.000 6.544 10.794) 12.623 7.365 ( 0.000 -0.288 16.907) 16.909 7.365 ( 0.000 0.288 16.907) 16.909 7.633 ( 0.000 -13.228 2.837) 13.529 7.633 ( 0.000 13.228 2.837) 13.529 9.316 ( 0.000 -18.083 -11.014) 21.173 9.316 ( 0.000 18.083 -11.014) 21.173 9.566 ( 0.000 -16.670 -10.447) 19.673 9.566 ( 0.000 16.670 -10.447) 19.673 9.964 ( 0.000 -8.614 -2.722) 9.034 9.964 ( 0.000 8.614 -2.722) 9.034 10.375 ( 0.000 -27.282 2.212) 27.371 10.375 ( 0.000 27.282 2.212) 27.371 10.451 ( 0.000 -19.302 3.467) 19.611 10.451 ( 0.000 19.302 3.467) 19.611 10.657 ( 0.000 -7.164 -2.490) 7.585 10.657 ( 0.000 7.164 -2.490) 7.585 10.726 ( 0.000 -2.388 2.409) 3.392 10.726 ( 0.000 2.388 2.409) 3.392 11.108 ( 0.000 -10.906 -0.835) 10.938 11.108 ( 0.000 10.906 -0.835) 10.938 12.984 ( 0.000 -1.011 1.322) 1.664 12.984 ( 0.000 1.011 1.322) 1.664 13.048 ( 0.000 -8.892 3.492) 9.553 13.048 ( 0.000 8.892 3.492) 9.553 13.611 ( 0.000 -8.514 1.774) 8.697 13.611 ( 0.000 8.514 1.774) 8.697 14.166 ( 0.000 -3.457 1.090) 3.624 14.166 ( 0.000 3.457 1.090) 3.624 14.954 ( 0.000 -3.556 -5.639) 6.667 14.954 ( 0.000 3.556 -5.639) 6.667 15.336 ( 0.000 -4.827 -8.670) 9.923 15.336 ( 0.000 4.827 -8.670) 9.923 18.931 ( 0.000 -13.780 1.420) 13.853 18.931 ( 0.000 13.780 1.420) 13.853 19.072 ( 0.000 -15.177 3.760) 15.636 19.072 ( 0.000 15.177 3.760) 15.636 20.564 ( 0.000 -23.824 3.832) 24.130 20.564 ( 0.000 23.824 3.832) 24.130 20.728 ( 0.000 -21.090 1.664) 21.155 20.728 ( 0.000 21.090 1.664) 21.155 22.848 ( 0.000 -7.820 -2.238) 8.134 22.848 ( 0.000 7.820 -2.238) 8.134 22.961 ( 0.000 -6.418 -1.715) 6.643 22.961 ( 0.000 6.418 -1.715) 6.643 28.310 ( 0.000 -0.391 0.042) 0.393 28.310 ( 0.000 0.391 0.042) 0.393 28.317 ( 0.000 -0.577 -0.192) 0.608 28.317 ( 0.000 0.577 -0.192) 0.608 32.679 ( 0.000 -32.136 3.150) 32.290 32.679 ( 0.000 32.136 3.150) 32.290 33.210 ( 0.000 -12.109 -14.946) 19.236 33.210 ( 0.000 12.109 -14.946) 19.236 34.104 ( 0.000 -0.909 5.829) 5.899 34.104 ( 0.000 0.909 5.829) 5.899 34.438 ( 0.000 -0.567 0.778) 0.963 34.438 ( 0.000 0.567 0.778) 0.963 37.696 ( 0.000 -2.808 3.331) 4.357 37.696 ( 0.000 2.808 3.331) 4.357 38.010 ( 0.000 -6.092 -4.418) 7.526 38.010 ( 0.000 6.092 -4.418) 7.526 39.261 ( 0.000 -0.244 1.601) 1.620 39.261 ( 0.000 0.244 1.601) 1.620 39.536 ( 0.000 -0.697 2.399) 2.498 39.536 ( 0.000 0.697 2.399) 2.498 ======================= Grid point 137 (53/72) ======================= q-point: ( 0.20 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 13.607 -3.657 -7.700) 16.057 2.315 ( 13.607 3.657 -7.700) 16.057 2.972 ( -1.656 -5.582 -6.139) 8.461 2.972 ( -1.656 5.582 -6.139) 8.461 3.106 ( 1.301 -5.143 -8.971) 10.422 3.106 ( 1.301 5.143 -8.971) 10.422 3.578 ( -5.892 -8.569 -4.312) 11.258 3.578 ( -5.892 8.569 -4.312) 11.258 4.119 ( 0.499 -5.487 4.696) 7.239 4.119 ( 0.499 5.487 4.696) 7.239 4.287 ( -2.140 -7.987 3.494) 8.976 4.287 ( -2.140 7.987 3.494) 8.976 5.074 ( 1.139 -7.920 -13.361) 15.573 5.074 ( 1.139 7.920 -13.361) 15.573 5.335 ( -4.683 -4.612 -5.948) 8.865 5.335 ( -4.683 4.612 -5.948) 8.865 6.654 ( 4.568 -13.266 14.957) 20.507 6.654 ( 4.568 13.266 14.957) 20.507 7.031 ( -2.020 -8.411 12.235) 14.984 7.031 ( -2.020 8.411 12.235) 14.984 7.374 ( 1.116 -2.776 14.707) 15.009 7.374 ( 1.116 2.776 14.707) 15.009 7.593 ( -3.430 -11.959 3.800) 13.008 7.593 ( -3.430 11.959 3.800) 13.008 9.337 ( 1.938 -18.151 -10.832) 21.226 9.337 ( 1.938 18.151 -10.832) 21.226 9.538 ( -2.423 -17.176 -10.174) 20.110 9.538 ( -2.423 17.176 -10.174) 20.110 10.019 ( 4.735 -8.861 -2.278) 10.302 10.019 ( 4.735 8.861 -2.278) 10.302 10.344 ( -2.644 -24.150 2.279) 24.401 10.344 ( -2.644 24.150 2.279) 24.401 10.472 ( 1.739 -19.312 3.035) 19.626 10.472 ( 1.739 19.312 3.035) 19.626 10.644 ( -1.745 -8.243 -1.686) 8.593 10.644 ( -1.745 8.243 -1.686) 8.593 10.754 ( 3.073 -8.958 1.343) 9.565 10.754 ( 3.073 8.958 1.343) 9.565 11.072 ( -3.232 -11.009 -0.764) 11.499 11.072 ( -3.232 11.009 -0.764) 11.499 12.996 ( 1.006 -2.438 1.709) 3.143 12.996 ( 1.006 2.438 1.709) 3.143 13.051 ( 0.088 -7.682 3.171) 8.312 13.051 ( 0.088 7.682 3.171) 8.312 13.666 ( 5.062 -8.919 1.657) 10.389 13.666 ( 5.062 8.919 1.657) 10.389 14.121 ( -4.182 -4.922 1.205) 6.570 14.121 ( -4.182 4.922 1.205) 6.570 14.981 ( 2.491 -3.677 -5.994) 7.460 14.981 ( 2.491 3.677 -5.994) 7.460 15.288 ( -4.226 -4.689 -8.478) 10.570 15.288 ( -4.226 4.689 -8.478) 10.570 18.938 ( 0.693 -14.124 1.599) 14.231 18.938 ( 0.693 14.124 1.599) 14.231 19.052 ( -1.765 -15.317 3.502) 15.811 19.052 ( -1.765 15.317 3.502) 15.811 20.579 ( 1.426 -23.009 3.237) 23.279 20.579 ( 1.426 23.009 3.237) 23.279 20.714 ( -1.318 -20.956 1.543) 21.054 20.714 ( -1.318 20.956 1.543) 21.054 22.863 ( 1.265 -7.759 -1.712) 8.046 22.863 ( 1.265 7.759 -1.712) 8.046 22.956 ( -0.546 -6.453 -1.421) 6.630 22.956 ( -0.546 6.453 -1.421) 6.630 28.311 ( 0.130 -0.914 0.010) 0.923 28.311 ( 0.130 0.914 0.010) 0.923 28.317 ( 0.022 -0.893 -0.177) 0.910 28.317 ( 0.022 0.893 -0.177) 0.910 32.730 ( 4.709 -29.802 1.904) 30.232 32.730 ( 4.709 29.802 1.904) 30.232 33.171 ( -3.740 -11.046 -13.187) 17.603 33.171 ( -3.740 11.046 -13.187) 17.603 34.098 ( -0.193 -1.662 5.396) 5.650 34.098 ( -0.193 1.662 5.396) 5.650 34.360 ( -6.433 -0.916 1.676) 6.711 34.360 ( -6.433 0.916 1.676) 6.711 37.750 ( 4.537 -1.801 2.013) 5.280 37.750 ( 4.537 1.801 2.013) 5.280 37.997 ( -1.283 -5.863 -3.949) 7.184 37.997 ( -1.283 5.863 -3.949) 7.184 39.291 ( 2.719 -0.443 1.696) 3.235 39.291 ( 2.719 0.443 1.696) 3.235 39.513 ( -2.050 -0.777 2.333) 3.201 39.513 ( -2.050 0.777 2.333) 3.201 ======================= Grid point 139 (54/72) ======================= q-point: ( 0.40 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 15.279 -4.784 -5.845) 17.044 2.652 ( 15.279 4.784 -5.845) 17.044 2.890 ( -6.738 -5.212 -5.497) 10.138 2.890 ( -6.738 5.212 -5.497) 10.138 3.182 ( 6.523 -4.828 -11.566) 14.130 3.182 ( 6.523 4.828 -11.566) 14.130 3.387 ( -11.048 -7.766 -9.280) 16.386 3.387 ( -11.048 7.766 -9.280) 16.386 4.152 ( 2.633 -6.779 5.897) 9.362 4.152 ( 2.633 6.779 5.897) 9.362 4.223 ( -3.542 -7.665 5.166) 9.898 4.223 ( -3.542 7.665 5.166) 9.898 5.123 ( 3.475 -7.186 -10.606) 13.274 5.123 ( 3.475 7.186 -10.606) 13.274 5.220 ( -5.368 -6.710 -7.938) 11.698 5.220 ( -5.368 6.710 -7.938) 11.698 6.786 ( 7.328 -13.342 15.236) 21.537 6.786 ( 7.328 13.342 15.236) 21.537 6.941 ( -6.307 -11.428 14.548) 19.546 6.941 ( -6.307 11.428 14.548) 19.546 7.422 ( 3.346 -5.825 10.228) 12.236 7.422 ( 3.346 5.825 10.228) 12.236 7.506 ( -4.249 -8.819 6.540) 11.773 7.506 ( -4.249 8.819 6.540) 11.773 9.395 ( 3.309 -18.283 -10.393) 21.289 9.395 ( 3.309 18.283 -10.393) 21.289 9.471 ( -3.592 -18.008 -10.051) 20.933 9.471 ( -3.592 18.008 -10.051) 20.933 10.143 ( 6.199 -12.127 -0.722) 13.638 10.143 ( 6.199 12.127 -0.722) 13.638 10.264 ( -4.806 -18.554 1.280) 19.209 10.264 ( -4.806 18.554 1.280) 19.209 10.521 ( 2.761 -17.489 1.919) 17.809 10.521 ( 2.761 17.489 1.919) 17.809 10.586 ( -3.186 -12.770 0.132) 13.162 10.586 ( -3.186 12.770 0.132) 13.162 10.853 ( 5.635 -11.203 -0.126) 12.541 10.853 ( 5.635 11.203 -0.126) 12.541 10.976 ( -5.476 -11.206 -0.605) 12.487 10.976 ( -5.476 11.206 -0.605) 12.487 13.022 ( 1.298 -3.860 2.302) 4.678 13.022 ( 1.298 3.860 2.302) 4.678 13.045 ( -0.713 -5.493 2.718) 6.170 13.045 ( -0.713 5.493 2.718) 6.170 13.815 ( 8.246 -8.921 1.480) 12.238 13.815 ( 8.246 8.921 1.480) 12.238 13.992 ( -7.600 -7.386 1.377) 10.687 13.992 ( -7.600 7.386 1.377) 10.687 15.059 ( 4.708 -4.020 -6.889) 9.262 15.059 ( 4.708 4.020 -6.889) 9.262 15.175 ( -5.791 -4.403 -7.861) 10.710 15.175 ( -5.791 4.403 -7.861) 10.710 18.963 ( 1.627 -14.840 2.113) 15.078 18.963 ( 1.627 14.840 2.113) 15.078 19.006 ( -2.278 -15.332 2.846) 15.760 19.006 ( -2.278 15.332 2.846) 15.760 20.621 ( 2.377 -21.646 2.136) 21.881 20.621 ( 2.377 21.646 2.136) 21.881 20.674 ( -2.331 -20.955 1.522) 21.140 20.674 ( -2.331 20.955 1.522) 21.140 22.898 ( 1.877 -7.380 -0.931) 7.671 22.898 ( 1.877 7.380 -0.931) 7.671 22.935 ( -1.422 -6.784 -0.898) 6.989 22.935 ( -1.422 6.784 -0.898) 6.989 28.315 ( 0.146 -1.322 -0.063) 1.332 28.315 ( 0.146 1.322 -0.063) 1.332 28.317 ( -0.052 -1.275 -0.132) 1.283 28.317 ( -0.052 1.275 -0.132) 1.283 32.871 ( 8.026 -22.904 -1.949) 24.348 32.871 ( 8.026 22.904 -1.949) 24.348 33.047 ( -7.615 -13.882 -7.957) 17.720 33.047 ( -7.615 13.882 -7.957) 17.720 34.117 ( 2.494 -2.204 4.171) 5.337 34.117 ( 2.494 2.204 4.171) 5.337 34.213 ( -6.254 -2.092 2.933) 7.218 34.213 ( -6.254 2.092 2.933) 7.218 37.860 ( 5.050 -3.177 -0.513) 5.988 37.860 ( 5.050 3.177 -0.513) 5.988 37.950 ( -3.183 -4.998 -2.620) 6.479 37.950 ( -3.183 4.998 -2.620) 6.479 39.367 ( 4.022 -0.768 1.914) 4.520 39.367 ( 4.022 0.768 1.914) 4.520 39.451 ( -3.605 -0.882 2.153) 4.290 39.451 ( -3.605 0.882 2.153) 4.290 ======================= Grid point 165 (55/72) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 0.000 0.000 20.841) 20.841 1.817 ( 0.000 0.000 -10.423) 10.423 2.094 ( 0.000 0.000 25.861) 25.861 2.484 ( 0.000 0.000 -13.550) 13.550 2.579 ( 0.000 0.000 7.630) 7.630 2.750 ( 0.000 0.000 -9.828) 9.828 2.978 ( 0.000 0.000 6.958) 6.958 3.062 ( 0.000 0.000 -3.043) 3.043 3.658 ( 0.000 0.000 6.684) 6.684 3.751 ( 0.000 0.000 10.157) 10.157 3.802 ( 0.000 0.000 -6.818) 6.818 3.971 ( 0.000 0.000 -10.717) 10.717 3.975 ( 0.000 0.000 25.921) 25.921 4.074 ( 0.000 0.000 1.222) 1.222 4.153 ( 0.000 0.000 -5.815) 5.815 4.357 ( 0.000 0.000 -12.935) 12.935 5.510 ( 0.000 0.000 22.937) 22.937 5.948 ( 0.000 0.000 -18.180) 18.180 6.140 ( 0.000 0.000 22.160) 22.160 6.222 ( 0.000 0.000 29.626) 29.626 6.446 ( 0.000 0.000 14.686) 14.686 6.648 ( 0.000 0.000 -28.328) 28.328 6.675 ( 0.000 0.000 -8.216) 8.216 6.820 ( 0.000 0.000 -30.360) 30.360 7.767 ( 0.000 0.000 -2.964) 2.964 7.801 ( 0.000 0.000 -5.260) 5.260 8.008 ( 0.000 0.000 0.235) 0.235 8.120 ( 0.000 0.000 -9.650) 9.650 8.444 ( 0.000 0.000 -2.421) 2.421 8.464 ( 0.000 0.000 -4.205) 4.205 9.475 ( 0.000 0.000 3.001) 3.001 9.489 ( 0.000 0.000 1.669) 1.669 11.593 ( 0.000 0.000 5.338) 5.338 11.693 ( 0.000 0.000 14.832) 14.832 11.695 ( 0.000 0.000 -5.010) 5.010 11.948 ( 0.000 0.000 -8.823) 8.823 12.106 ( 0.000 0.000 9.765) 9.765 12.216 ( 0.000 0.000 -1.406) 1.406 12.336 ( 0.000 0.000 8.786) 8.786 12.519 ( 0.000 0.000 -9.552) 9.552 12.799 ( 0.000 0.000 16.975) 16.975 13.034 ( 0.000 0.000 -4.309) 4.309 13.151 ( 0.000 0.000 9.662) 9.662 13.327 ( 0.000 0.000 -7.935) 7.935 13.740 ( 0.000 0.000 1.855) 1.855 13.770 ( 0.000 0.000 -1.104) 1.104 13.794 ( 0.000 0.000 3.401) 3.401 13.861 ( 0.000 0.000 -3.269) 3.269 14.077 ( 0.000 0.000 -10.574) 10.574 14.079 ( 0.000 0.000 -9.474) 9.474 15.309 ( 0.000 0.000 3.482) 3.482 15.400 ( 0.000 0.000 -5.799) 5.799 18.043 ( 0.000 0.000 12.311) 12.311 18.250 ( 0.000 0.000 -8.750) 8.750 18.453 ( 0.000 0.000 3.770) 3.770 18.502 ( 0.000 0.000 -1.127) 1.127 21.890 ( 0.000 0.000 12.792) 12.792 22.149 ( 0.000 0.000 -13.056) 13.056 22.238 ( 0.000 0.000 14.075) 14.075 22.504 ( 0.000 0.000 -12.777) 12.777 22.852 ( 0.000 0.000 1.013) 1.013 22.872 ( 0.000 0.000 -1.019) 1.019 22.926 ( 0.000 0.000 1.351) 1.351 22.952 ( 0.000 0.000 -1.324) 1.324 28.008 ( 0.000 0.000 0.062) 0.062 28.009 ( 0.000 0.000 0.006) 0.006 28.022 ( 0.000 0.000 0.142) 0.142 28.026 ( 0.000 0.000 -0.187) 0.187 30.063 ( 0.000 0.000 42.236) 42.236 30.888 ( 0.000 0.000 -40.858) 40.858 32.953 ( 0.000 0.000 2.458) 2.458 33.007 ( 0.000 0.000 -2.752) 2.752 33.633 ( 0.000 0.000 9.856) 9.856 33.712 ( 0.000 0.000 9.761) 9.761 33.833 ( 0.000 0.000 -10.037) 10.037 33.894 ( 0.000 0.000 -8.548) 8.548 37.876 ( 0.000 0.000 7.559) 7.559 38.015 ( 0.000 0.000 -6.404) 6.404 38.504 ( 0.000 0.000 8.486) 8.486 38.693 ( 0.000 0.000 -10.575) 10.575 39.486 ( 0.000 0.000 1.116) 1.116 39.494 ( 0.000 0.000 0.415) 0.415 40.181 ( 0.000 0.000 -0.154) 0.154 40.182 ( 0.000 0.000 -0.214) 0.214 ======================= Grid point 166 (56/72) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 14.543 0.000 16.008) 21.627 1.937 ( 9.700 0.000 -9.730) 13.739 2.104 ( 1.080 0.000 22.150) 22.176 2.400 ( -6.160 0.000 -5.213) 8.070 2.617 ( 2.263 0.000 0.790) 2.396 2.737 ( -1.182 0.000 -8.762) 8.842 2.914 ( -3.359 0.000 12.930) 13.359 3.098 ( 0.718 0.000 -5.421) 5.469 3.676 ( 1.591 0.000 5.735) 5.952 3.720 ( -3.031 0.000 7.014) 7.641 3.760 ( -9.372 0.000 9.146) 13.095 3.789 ( -1.046 0.000 -4.888) 4.999 4.116 ( 3.498 0.000 1.112) 3.671 4.188 ( 2.560 0.000 -5.391) 5.968 4.199 ( 10.805 0.000 4.985) 11.900 4.393 ( 3.256 0.000 -9.575) 10.113 5.526 ( 1.495 0.000 21.981) 22.031 5.895 ( -5.516 0.000 -5.672) 7.912 6.156 ( 2.545 0.000 9.886) 10.208 6.209 ( -0.693 0.000 27.293) 27.302 6.395 ( -4.261 0.000 14.806) 15.407 6.600 ( -4.576 0.000 -27.098) 27.482 6.700 ( 1.821 0.000 -10.525) 10.681 6.806 ( -1.198 0.000 -27.477) 27.503 7.708 ( -4.324 0.000 -3.389) 5.494 7.744 ( -4.251 0.000 -7.106) 8.280 8.055 ( 3.262 0.000 0.117) 3.264 8.140 ( 1.200 0.000 -7.726) 7.819 8.471 ( 3.357 0.000 0.409) 3.382 8.534 ( 4.803 0.000 -5.527) 7.323 9.400 ( -5.234 0.000 4.506) 6.907 9.455 ( -3.866 0.000 -0.894) 3.968 11.617 ( 2.047 0.000 5.247) 5.633 11.686 ( -0.393 0.000 13.097) 13.103 11.704 ( 0.499 0.000 -3.262) 3.300 11.848 ( -6.147 0.000 0.111) 6.148 12.188 ( 4.708 0.000 3.926) 6.130 12.249 ( 2.497 0.000 -1.635) 2.984 12.357 ( 1.900 0.000 6.415) 6.690 12.507 ( -1.159 0.000 -8.375) 8.455 12.790 ( -0.261 0.000 17.703) 17.704 13.047 ( 0.139 0.000 1.135) 1.143 13.093 ( -3.802 0.000 4.032) 5.542 13.296 ( -2.839 0.000 -8.657) 9.111 13.726 ( -1.052 0.000 1.521) 1.849 13.740 ( -1.607 0.000 0.418) 1.660 13.825 ( 1.620 0.000 1.351) 2.110 13.865 ( 0.257 0.000 -2.479) 2.492 14.050 ( -2.001 0.000 -8.496) 8.728 14.059 ( -1.625 0.000 -10.015) 10.146 15.306 ( -0.014 0.000 2.083) 2.084 15.384 ( -1.433 0.000 -5.609) 5.790 18.062 ( 1.881 0.000 12.488) 12.629 18.261 ( 0.586 0.000 -5.803) 5.832 18.390 ( -4.301 0.000 4.110) 5.949 18.485 ( -2.058 0.000 -3.800) 4.322 21.940 ( 4.205 0.000 11.926) 12.645 22.170 ( 1.014 0.000 -7.164) 7.236 22.240 ( 0.718 0.000 8.019) 8.051 22.476 ( -2.576 0.000 -11.929) 12.204 22.859 ( 0.659 0.000 0.989) 1.189 22.879 ( 0.623 0.000 -0.991) 1.171 22.919 ( -0.618 0.000 1.271) 1.414 22.944 ( -0.754 0.000 -1.247) 1.457 28.008 ( 0.023 0.000 0.055) 0.060 28.009 ( 0.009 0.000 0.012) 0.015 28.022 ( 0.013 0.000 0.112) 0.113 28.025 ( -0.044 0.000 -0.156) 0.162 30.185 ( 11.525 0.000 43.540) 45.039 30.991 ( 8.353 0.000 -35.702) 36.666 32.434 ( -35.496 0.000 20.278) 40.880 32.818 ( -20.751 0.000 -18.059) 27.509 33.649 ( 0.807 0.000 10.138) 10.170 33.680 ( -1.510 0.000 10.076) 10.189 33.857 ( 1.062 0.000 -10.434) 10.488 33.877 ( -0.949 0.000 -9.428) 9.476 38.047 ( 11.910 0.000 1.883) 12.058 38.109 ( 8.237 0.000 -3.887) 9.108 38.473 ( -2.834 0.000 7.832) 8.329 38.648 ( -4.023 0.000 -9.808) 10.601 39.536 ( 3.584 0.000 1.284) 3.807 39.549 ( 4.475 0.000 -0.227) 4.481 40.199 ( 1.620 0.000 -0.394) 1.667 40.202 ( 1.638 0.000 -0.682) 1.774 ======================= Grid point 167 (57/72) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 12.762 0.000 6.370) 14.263 2.110 ( 2.834 0.000 -5.446) 6.139 2.152 ( 3.651 0.000 13.171) 13.668 2.260 ( -6.213 0.000 3.201) 6.989 2.663 ( 2.010 0.000 -3.057) 3.659 2.704 ( -1.799 0.000 -6.194) 6.450 2.902 ( 3.596 0.000 14.954) 15.380 3.039 ( -6.351 0.000 1.887) 6.625 3.613 ( -2.950 0.000 5.237) 6.011 3.636 ( -3.896 0.000 2.460) 4.607 3.718 ( 2.127 0.000 2.987) 3.667 3.760 ( -1.677 0.000 -0.954) 1.930 4.195 ( 3.135 0.000 -0.170) 3.140 4.227 ( 0.393 0.000 -3.056) 3.082 4.405 ( 7.106 0.000 1.813) 7.334 4.462 ( 1.624 0.000 -3.001) 3.412 5.583 ( 4.418 0.000 18.573) 19.091 5.729 ( -8.564 0.000 10.445) 13.507 6.218 ( 1.902 0.000 21.953) 22.035 6.271 ( 7.784 0.000 -8.017) 11.175 6.292 ( -4.661 0.000 16.923) 17.554 6.456 ( -8.462 0.000 -20.645) 22.312 6.739 ( 1.714 0.000 -15.838) 15.931 6.775 ( -1.633 0.000 -21.694) 21.755 7.636 ( -1.517 0.000 -5.737) 5.934 7.657 ( -3.158 0.000 -7.927) 8.533 8.118 ( 2.353 0.000 -1.282) 2.680 8.149 ( -0.507 0.000 -4.247) 4.277 8.569 ( 4.658 0.000 1.339) 4.847 8.614 ( 1.322 0.000 -2.899) 3.186 9.309 ( -1.764 0.000 2.338) 2.928 9.350 ( -4.758 0.000 -1.574) 5.011 11.667 ( 2.302 0.000 4.000) 4.615 11.690 ( 1.037 0.000 9.827) 9.881 11.703 ( -0.822 0.000 0.704) 1.082 11.739 ( -3.670 0.000 6.139) 7.153 12.267 ( 2.455 0.000 2.030) 3.186 12.288 ( 0.571 0.000 -0.517) 0.771 12.411 ( 2.871 0.000 0.803) 2.981 12.469 ( -2.364 0.000 -4.795) 5.346 12.821 ( 3.582 0.000 17.243) 17.611 12.938 ( -6.709 0.000 14.986) 16.420 13.122 ( 3.673 0.000 -9.647) 10.322 13.213 ( -4.484 0.000 -9.740) 10.722 13.708 ( -0.419 0.000 1.021) 1.103 13.713 ( -0.833 0.000 0.606) 1.030 13.853 ( 0.997 0.000 0.173) 1.012 13.866 ( -0.237 0.000 -1.112) 1.137 14.016 ( -0.725 0.000 -7.709) 7.743 14.024 ( -1.291 0.000 -8.842) 8.935 15.317 ( 1.027 0.000 -1.140) 1.535 15.348 ( -1.718 0.000 -4.124) 4.467 18.125 ( 3.887 0.000 12.408) 13.003 18.221 ( -4.506 0.000 9.620) 10.623 18.358 ( 1.931 0.000 -7.335) 7.585 18.422 ( -3.397 0.000 -6.958) 7.743 22.046 ( 5.106 0.000 10.737) 11.889 22.141 ( -3.412 0.000 8.279) 8.955 22.302 ( 4.449 0.000 -7.677) 8.873 22.400 ( -4.316 0.000 -10.439) 11.296 22.878 ( 1.040 0.000 0.984) 1.432 22.898 ( 1.044 0.000 -0.945) 1.408 22.901 ( -0.976 0.000 1.066) 1.445 22.923 ( -1.164 0.000 -1.082) 1.589 28.009 ( 0.019 0.000 0.041) 0.046 28.009 ( 0.001 0.000 0.026) 0.026 28.023 ( 0.039 0.000 0.030) 0.049 28.024 ( -0.059 0.000 -0.074) 0.094 30.558 ( 22.736 0.000 43.351) 48.951 31.035 ( -13.396 0.000 12.426) 18.272 31.903 ( -1.440 0.000 -9.096) 9.209 32.270 ( -26.470 0.000 -29.860) 39.903 33.657 ( 0.090 0.000 10.440) 10.440 33.661 ( -0.375 0.000 10.359) 10.365 33.868 ( 0.056 0.000 -10.197) 10.197 33.869 ( 0.071 0.000 -10.390) 10.390 38.247 ( 7.520 0.000 3.209) 8.176 38.337 ( 10.226 0.000 -5.841) 11.777 38.387 ( -4.919 0.000 5.833) 7.630 38.528 ( -7.148 0.000 -8.315) 10.965 39.609 ( 2.516 0.000 1.373) 2.867 39.623 ( 1.537 0.000 -0.056) 1.538 40.235 ( 1.199 0.000 -1.085) 1.617 40.236 ( 1.080 0.000 -1.241) 1.645 ======================= Grid point 170 (58/72) ======================= q-point: ( 0.00 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 0.000 -0.447 17.009) 17.015 1.707 ( 0.000 -3.273 -6.347) 7.141 2.732 ( 0.000 22.875 12.816) 26.220 2.925 ( 0.000 0.034 -5.946) 5.946 2.997 ( 0.000 17.049 11.276) 20.441 3.243 ( 0.000 35.559 -13.841) 38.157 3.259 ( 0.000 43.264 10.640) 44.553 3.405 ( 0.000 52.331 -6.169) 52.694 3.755 ( 0.000 4.477 11.707) 12.534 3.889 ( 0.000 20.666 10.696) 23.270 3.956 ( 0.000 19.027 -6.346) 20.058 3.997 ( 0.000 15.823 12.741) 20.315 4.017 ( 0.000 9.360 -6.791) 11.564 4.182 ( 0.000 13.123 1.113) 13.170 4.317 ( 0.000 14.554 -4.840) 15.338 4.350 ( 0.000 0.426 -10.738) 10.747 5.393 ( 0.000 -8.152 19.640) 21.265 5.817 ( 0.000 -11.035 -21.006) 23.729 5.881 ( 0.000 -13.406 19.693) 23.823 6.331 ( 0.000 -18.016 -25.352) 31.102 6.485 ( 0.000 10.472 17.256) 20.185 6.635 ( 0.000 20.804 25.713) 33.075 6.697 ( 0.000 1.460 -7.028) 7.178 7.166 ( 0.000 22.446 -23.326) 32.371 7.773 ( 0.000 -1.598 -2.265) 2.772 7.788 ( 0.000 1.222 -3.189) 3.415 8.000 ( 0.000 0.914 -2.627) 2.782 8.081 ( 0.000 -2.872 -8.152) 8.643 8.628 ( 0.000 15.685 -3.152) 15.998 8.659 ( 0.000 16.213 -5.493) 17.118 9.487 ( 0.000 1.015 2.877) 3.050 9.506 ( 0.000 1.410 1.023) 1.742 11.415 ( 0.000 -13.647 9.459) 16.605 11.537 ( 0.000 -6.604 -1.822) 6.851 11.785 ( 0.000 -3.035 9.614) 10.081 11.931 ( 0.000 -3.450 -6.102) 7.010 12.032 ( 0.000 -12.563 11.869) 17.283 12.237 ( 0.000 3.603 -8.473) 9.207 12.415 ( 0.000 1.052 2.904) 3.089 12.489 ( 0.000 -1.957 -6.119) 6.425 12.814 ( 0.000 3.179 16.179) 16.488 13.045 ( 0.000 2.198 -3.879) 4.458 13.135 ( 0.000 0.802 11.760) 11.787 13.327 ( 0.000 2.724 -9.003) 9.406 13.714 ( 0.000 -5.592 0.990) 5.679 13.758 ( 0.000 0.581 -2.653) 2.716 13.914 ( 0.000 5.217 -0.103) 5.218 13.922 ( 0.000 11.003 3.197) 11.458 14.083 ( 0.000 1.590 -9.447) 9.580 14.148 ( 0.000 7.002 -12.587) 14.404 15.186 ( 0.000 -11.006 3.171) 11.453 15.264 ( 0.000 -12.543 -4.826) 13.439 18.069 ( 0.000 2.736 11.981) 12.290 18.273 ( 0.000 2.419 -8.725) 9.054 18.471 ( 0.000 1.892 5.004) 5.350 18.530 ( 0.000 2.906 -1.056) 3.092 21.644 ( 0.000 -19.225 12.564) 22.967 21.910 ( 0.000 -17.536 -14.120) 22.514 22.006 ( 0.000 -18.734 13.456) 23.066 22.266 ( 0.000 -18.041 -12.811) 22.127 22.992 ( 0.000 5.846 1.838) 6.128 23.014 ( 0.000 10.139 -0.561) 10.154 23.032 ( 0.000 6.354 2.024) 6.669 23.063 ( 0.000 7.931 -1.066) 8.002 28.083 ( 0.000 5.285 0.627) 5.322 28.096 ( 0.000 7.495 1.212) 7.592 28.099 ( 0.000 6.124 -1.041) 6.212 28.125 ( 0.000 9.542 -1.843) 9.719 30.225 ( 0.000 15.775 40.412) 43.381 31.016 ( 0.000 12.464 -39.337) 41.265 33.043 ( 0.000 7.794 -0.584) 7.816 33.061 ( 0.000 4.994 -1.894) 5.340 33.663 ( 0.000 3.277 8.707) 9.304 33.775 ( 0.000 6.030 8.545) 10.458 33.841 ( 0.000 1.083 -9.077) 9.141 33.937 ( 0.000 4.161 -7.665) 8.722 37.864 ( 0.000 -1.160 7.307) 7.399 37.995 ( 0.000 -1.891 -5.919) 6.214 38.437 ( 0.000 -6.362 8.182) 10.364 38.621 ( 0.000 -6.770 -10.415) 12.422 39.464 ( 0.000 -2.046 0.984) 2.271 39.469 ( 0.000 -2.266 0.544) 2.330 40.113 ( 0.000 -6.350 0.706) 6.389 40.119 ( 0.000 -5.779 -0.125) 5.781 ======================= Grid point 171 (59/72) ======================= q-point: ( 0.20 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 16.770 1.527 13.219) 21.408 1.866 ( 13.102 -0.646 -5.601) 14.264 2.707 ( -1.636 20.292 15.348) 25.495 2.948 ( 1.314 16.533 5.077) 17.345 3.008 ( 0.423 6.042 -3.403) 6.948 3.112 ( -7.706 37.362 0.228) 38.150 3.280 ( -1.446 33.003 0.638) 33.041 3.389 ( -1.887 47.735 -6.469) 48.208 3.742 ( -1.573 9.648 8.241) 12.786 3.794 ( -6.063 16.057 8.077) 18.970 3.949 ( 0.837 26.338 1.743) 26.409 3.975 ( 0.124 25.248 -1.788) 25.312 4.160 ( 3.906 5.809 1.064) 7.080 4.178 ( 2.671 5.945 -2.677) 7.046 4.310 ( 1.635 7.447 0.133) 7.626 4.419 ( 4.032 4.567 -7.517) 9.675 5.419 ( 2.416 -7.411 18.906) 20.450 5.766 ( -4.910 -9.362 1.026) 10.621 5.893 ( 1.638 -14.667 -2.433) 14.958 6.238 ( -6.984 -16.073 -18.525) 25.501 6.518 ( 2.035 10.608 13.712) 17.455 6.598 ( -1.636 18.214 20.527) 27.492 6.766 ( 4.441 5.725 -6.071) 9.452 7.132 ( -3.385 21.740 -21.975) 31.096 7.715 ( -3.467 0.636 -2.010) 4.058 7.766 ( -2.754 2.237 -6.825) 7.692 8.012 ( 1.042 -1.848 -1.389) 2.536 8.081 ( -0.205 -4.157 -6.776) 7.953 8.662 ( 3.521 15.806 -0.785) 16.212 8.723 ( 4.549 15.536 -6.443) 17.423 9.423 ( -4.471 1.991 4.008) 6.326 9.478 ( -3.255 1.922 -1.327) 4.006 11.439 ( 2.260 -12.348 10.443) 16.329 11.564 ( 1.538 -6.291 -0.433) 6.491 11.793 ( 0.967 -1.281 8.384) 8.536 11.917 ( -1.513 -0.063 -3.607) 3.912 12.027 ( 0.202 -14.838 8.150) 16.930 12.215 ( -2.063 -1.507 -7.910) 8.312 12.438 ( 1.597 0.872 2.037) 2.732 12.486 ( -0.213 -1.762 -3.768) 4.165 12.819 ( 0.867 4.333 16.267) 16.856 13.058 ( 0.071 2.297 2.447) 3.357 13.092 ( -2.510 2.184 5.321) 6.275 13.298 ( -2.612 2.898 -8.775) 9.603 13.709 ( -0.226 -4.703 1.367) 4.903 13.757 ( -0.381 1.800 -2.077) 2.775 13.867 ( -2.296 1.217 1.709) 3.110 13.925 ( -1.263 8.873 -1.413) 9.073 14.071 ( -0.544 3.155 -7.831) 8.460 14.133 ( -1.324 7.363 -11.544) 13.756 15.185 ( 0.099 -10.892 1.929) 11.062 15.251 ( -1.112 -12.131 -4.702) 13.058 18.088 ( 1.813 2.659 12.135) 12.554 18.281 ( 0.399 2.226 -5.778) 6.204 18.411 ( -4.069 2.254 4.895) 6.752 18.510 ( -2.162 2.692 -3.587) 4.979 21.693 ( 4.042 -19.294 11.873) 23.012 21.918 ( -0.107 -18.481 -4.435) 19.006 22.017 ( 1.680 -17.926 3.825) 18.406 22.242 ( -2.179 -17.883 -12.516) 21.936 22.982 ( -0.393 5.464 2.118) 5.874 23.005 ( -0.548 6.992 0.064) 7.014 23.050 ( 1.200 9.914 1.072) 10.044 23.075 ( 0.800 9.053 -1.047) 9.148 28.081 ( -0.168 5.457 0.503) 5.482 28.085 ( -0.432 6.225 0.404) 6.253 28.113 ( 0.696 7.609 -0.445) 7.653 28.128 ( 0.157 9.439 -1.611) 9.577 30.344 ( 11.257 15.565 41.288) 45.538 31.110 ( 7.630 11.714 -34.357) 37.092 32.561 ( -32.886 11.725 15.829) 38.334 32.889 ( -19.670 6.664 -16.575) 26.572 33.680 ( 1.029 3.090 9.047) 9.615 33.727 ( -1.909 4.308 8.840) 10.018 33.876 ( 1.277 2.238 -8.981) 9.343 33.915 ( -1.361 3.829 -8.398) 9.330 38.019 ( 10.939 -2.628 2.193) 11.462 38.081 ( 7.568 -2.652 -3.678) 8.822 38.410 ( -2.416 -5.913 7.607) 9.933 38.582 ( -3.524 -6.203 -9.727) 12.063 39.510 ( 3.395 -2.430 1.226) 4.351 39.522 ( 4.204 -2.557 -0.109) 4.921 40.126 ( 1.179 -6.825 0.467) 6.942 40.134 ( 1.187 -6.287 -0.435) 6.413 ======================= Grid point 172 (60/72) ======================= q-point: ( 0.40 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 14.584 4.914 5.931) 16.493 2.133 ( 7.086 4.387 -3.655) 9.100 2.700 ( 2.598 20.763 17.474) 27.262 2.862 ( -10.409 27.374 6.953) 30.100 2.988 ( 2.417 21.550 5.775) 22.441 3.053 ( -1.763 6.548 -1.377) 6.920 3.236 ( 0.139 27.631 -4.000) 27.919 3.313 ( -4.899 34.268 -7.627) 35.446 3.698 ( -1.414 20.640 4.889) 21.258 3.706 ( -2.056 24.701 4.185) 25.138 3.964 ( 0.550 27.738 0.643) 27.751 3.976 ( -0.402 28.471 -1.159) 28.498 4.191 ( 2.667 2.475 2.057) 4.179 4.239 ( -0.626 3.671 -1.703) 4.095 4.408 ( 5.903 0.933 1.482) 6.157 4.476 ( 0.246 2.014 -3.776) 4.286 5.498 ( 5.001 -6.059 16.606) 18.371 5.630 ( -6.949 -7.099 12.178) 15.716 5.955 ( 4.276 -15.731 -12.276) 20.407 6.079 ( -7.097 -15.996 -14.844) 22.947 6.555 ( 1.377 14.416 15.400) 21.139 6.576 ( -0.674 18.009 19.008) 26.193 6.874 ( 5.935 10.167 -12.835) 17.417 7.018 ( -6.817 17.459 -17.874) 25.899 7.667 ( -0.437 3.658 -5.322) 6.473 7.697 ( -2.894 4.207 -8.121) 9.593 8.040 ( 1.437 -5.148 -1.439) 5.535 8.068 ( -1.024 -5.824 -3.831) 7.046 8.758 ( 4.405 15.345 -0.092) 15.965 8.799 ( 1.313 15.039 -3.988) 15.614 9.347 ( -1.355 3.321 1.766) 3.998 9.387 ( -4.255 3.178 -2.008) 5.678 11.503 ( 3.328 -9.532 9.845) 14.102 11.563 ( -1.798 -7.148 5.096) 8.961 11.830 ( 2.190 2.476 6.186) 7.014 11.875 ( -2.043 3.244 3.987) 5.531 12.063 ( 3.244 -16.019 -3.036) 16.623 12.148 ( -4.002 -9.966 -7.677) 13.201 12.465 ( 0.911 -0.070 2.169) 2.353 12.480 ( -0.462 -1.378 0.403) 1.509 12.866 ( 3.651 5.456 15.662) 16.982 12.968 ( -5.459 4.336 15.033) 16.571 13.132 ( 3.691 2.822 -7.688) 8.983 13.221 ( -4.273 3.069 -8.357) 9.875 13.711 ( 0.537 -2.361 1.572) 2.887 13.734 ( -1.451 1.185 0.619) 1.974 13.846 ( 0.513 -1.454 -1.876) 2.428 13.879 ( -2.283 3.155 -3.431) 5.190 14.075 ( 0.795 6.453 -7.086) 9.617 14.100 ( -1.492 7.645 -9.063) 11.951 15.196 ( 0.945 -10.893 -0.877) 10.969 15.222 ( -1.404 -11.369 -3.446) 11.962 18.148 ( 3.737 2.412 12.036) 12.831 18.240 ( -4.328 2.054 9.067) 10.255 18.382 ( 1.855 2.572 -6.467) 7.202 18.446 ( -3.445 2.535 -6.607) 7.871 21.792 ( 4.745 -19.448 10.844) 22.767 21.881 ( -3.219 -19.493 8.272) 21.419 22.086 ( 4.209 -17.190 -8.926) 19.821 22.176 ( -3.840 -17.500 -11.680) 21.387 22.982 ( 0.386 5.206 1.949) 5.572 22.994 ( -0.563 5.674 1.038) 5.795 23.073 ( 0.860 11.452 0.028) 11.484 23.084 ( -0.078 10.917 -0.833) 10.949 28.078 ( -0.088 5.732 0.393) 5.746 28.079 ( -0.140 5.766 0.347) 5.778 28.125 ( 0.387 8.521 -0.813) 8.568 28.130 ( -0.027 9.138 -1.209) 9.217 30.707 ( 22.002 14.670 39.686) 47.689 31.154 ( -11.715 11.774 8.029) 18.448 32.048 ( -3.268 13.834 -7.351) 16.003 32.372 ( -24.771 9.760 -27.164) 38.036 33.695 ( 0.407 3.431 9.555) 10.161 33.704 ( -0.535 3.859 9.542) 10.307 33.891 ( 0.299 2.457 -9.443) 9.762 33.897 ( -0.415 3.024 -9.180) 9.674 38.205 ( 6.894 -4.081 3.187) 8.622 38.288 ( 7.867 -4.854 -4.371) 10.225 38.339 ( -2.663 -4.276 4.477) 6.739 38.474 ( -6.561 -5.079 -8.177) 11.650 39.580 ( 2.431 -2.692 1.275) 3.845 39.592 ( 1.556 -2.801 -0.032) 3.204 40.154 ( 1.037 -7.549 -0.342) 7.628 40.158 ( 0.688 -7.245 -0.737) 7.315 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 0.000 8.801 11.299) 14.322 1.740 ( 0.000 6.589 -8.291) 10.591 2.744 ( 0.000 -4.847 4.201) 6.414 2.820 ( 0.000 -5.287 -2.901) 6.030 3.266 ( 0.000 -1.394 7.487) 7.616 3.467 ( 0.000 -3.525 -12.823) 13.299 3.512 ( 0.000 0.111 29.223) 29.223 3.929 ( 0.000 7.253 8.595) 11.246 3.980 ( 0.000 -0.567 -14.542) 14.553 4.082 ( 0.000 3.611 -8.453) 9.192 4.341 ( 0.000 8.071 6.857) 10.590 4.418 ( 0.000 5.327 -2.038) 5.703 4.881 ( 0.000 45.286 1.623) 45.315 4.921 ( 0.000 56.814 -2.397) 56.864 4.943 ( 0.000 30.211 5.034) 30.628 5.052 ( 0.000 43.464 -5.697) 43.836 5.425 ( 0.000 24.938 12.159) 27.744 5.676 ( 0.000 11.197 -14.227) 18.105 5.738 ( 0.000 9.858 7.624) 12.462 6.018 ( 0.000 -8.999 -19.464) 21.444 6.734 ( 0.000 18.281 6.876) 19.531 6.808 ( 0.000 11.775 -1.597) 11.883 7.181 ( 0.000 30.775 31.011) 43.690 7.653 ( 0.000 22.819 -10.119) 24.962 7.759 ( 0.000 -2.422 -0.417) 2.458 7.777 ( 0.000 2.795 1.633) 3.237 8.028 ( 0.000 -1.448 -3.684) 3.958 8.145 ( 0.000 14.952 -15.335) 21.417 8.989 ( 0.000 18.121 -3.469) 18.450 9.034 ( 0.000 19.277 -6.342) 20.293 9.509 ( 0.000 1.164 2.259) 2.541 9.536 ( 0.000 1.427 -0.609) 1.552 11.132 ( 0.000 -14.394 8.244) 16.588 11.291 ( 0.000 -17.213 -7.109) 18.623 11.632 ( 0.000 -11.596 9.523) 15.005 11.686 ( 0.000 -18.636 10.590) 21.435 11.829 ( 0.000 -8.753 2.612) 9.134 12.067 ( 0.000 -15.815 -13.805) 20.993 12.299 ( 0.000 -11.835 3.136) 12.243 12.366 ( 0.000 -13.433 -3.540) 13.892 12.947 ( 0.000 7.588 15.289) 17.068 13.150 ( 0.000 7.560 -0.891) 7.612 13.204 ( 0.000 4.098 13.729) 14.327 13.405 ( 0.000 -1.204 -9.258) 9.336 13.564 ( 0.000 -7.121 1.811) 7.348 13.716 ( 0.000 -4.600 -11.818) 12.681 14.112 ( 0.000 13.912 0.122) 13.913 14.142 ( 0.000 8.842 4.617) 9.975 14.263 ( 0.000 17.704 -8.894) 19.813 14.368 ( 0.000 15.077 -13.018) 19.919 14.932 ( 0.000 -11.919 0.543) 11.931 14.952 ( 0.000 -16.050 -1.460) 16.116 18.166 ( 0.000 7.213 11.273) 13.383 18.364 ( 0.000 6.956 -8.812) 11.227 18.539 ( 0.000 5.032 7.717) 9.213 18.633 ( 0.000 7.449 -2.030) 7.721 21.245 ( 0.000 -18.605 14.815) 23.783 21.578 ( 0.000 -14.388 -18.722) 23.612 21.580 ( 0.000 -21.831 14.231) 26.060 21.866 ( 0.000 -20.424 -14.634) 25.126 23.005 ( 0.000 -3.935 7.583) 8.543 23.113 ( 0.000 0.729 5.069) 5.121 23.119 ( 0.000 0.399 -3.884) 3.905 23.199 ( 0.000 3.389 -3.637) 4.971 28.198 ( 0.000 5.131 0.810) 5.194 28.216 ( 0.000 4.531 -1.017) 4.643 28.254 ( 0.000 6.603 2.500) 7.061 28.308 ( 0.000 6.620 -2.981) 7.260 30.698 ( 0.000 30.108 34.684) 45.929 31.385 ( 0.000 23.263 -34.688) 41.766 33.184 ( 0.000 6.017 -0.974) 6.096 33.206 ( 0.000 6.576 -3.653) 7.523 33.784 ( 0.000 8.650 5.346) 10.169 33.891 ( 0.000 4.136 -5.469) 6.857 33.948 ( 0.000 10.525 4.981) 11.644 34.057 ( 0.000 7.342 -5.458) 9.148 37.832 ( 0.000 -1.824 6.541) 6.790 37.941 ( 0.000 -3.288 -4.494) 5.569 38.266 ( 0.000 -9.715 7.267) 12.133 38.438 ( 0.000 -10.543 -10.030) 14.551 39.409 ( 0.000 -3.083 0.730) 3.169 39.410 ( 0.000 -3.290 0.748) 3.374 39.948 ( 0.000 -9.171 1.865) 9.359 39.963 ( 0.000 -8.969 0.039) 8.969 ======================= Grid point 176 (62/72) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 18.940 8.995 9.560) 23.044 1.937 ( 16.283 7.492 -6.555) 19.085 2.740 ( 0.370 -2.700 8.639) 9.059 2.891 ( 5.312 -6.072 -5.704) 9.880 3.239 ( -2.315 -2.327 6.814) 7.563 3.388 ( -9.244 -1.433 19.861) 21.953 3.445 ( -3.479 -0.265 -7.116) 7.925 3.794 ( -10.580 3.921 -9.545) 14.779 3.994 ( 0.471 1.881 3.232) 3.769 4.109 ( 0.660 1.474 -5.292) 5.532 4.331 ( 0.534 5.475 7.117) 8.995 4.436 ( 1.192 4.104 -3.126) 5.295 4.889 ( 0.677 43.250 1.858) 43.296 4.934 ( 1.067 53.511 -2.326) 53.573 4.941 ( -0.176 34.350 4.346) 34.624 5.040 ( -1.116 44.570 -5.038) 44.868 5.451 ( 2.232 23.210 11.510) 26.003 5.668 ( -2.083 9.544 -3.347) 10.326 5.713 ( -0.575 11.102 -2.548) 11.406 5.960 ( -4.798 -5.803 -17.864) 19.386 6.784 ( 4.576 19.194 8.421) 21.454 6.892 ( 7.342 13.164 -2.326) 15.252 7.172 ( -1.520 30.904 28.763) 42.246 7.557 ( -7.873 14.905 -3.744) 17.267 7.765 ( 0.388 -1.484 -1.273) 1.993 7.803 ( 1.990 11.043 -5.316) 12.417 7.999 ( -2.291 -2.369 -3.628) 4.901 8.112 ( -2.907 13.480 -13.937) 19.606 9.021 ( 3.005 17.927 -2.062) 18.294 9.077 ( 3.309 18.065 -6.838) 19.597 9.471 ( -2.642 2.713 2.567) 4.575 9.521 ( -1.865 2.164 -2.285) 3.658 11.170 ( 3.585 -14.354 10.162) 17.949 11.342 ( 3.516 -15.665 -5.656) 17.022 11.623 ( -0.617 -15.553 9.109) 18.035 11.684 ( -0.292 -17.580 8.199) 19.400 11.819 ( -0.435 -8.088 2.284) 8.416 12.028 ( -3.431 -14.753 -11.997) 19.322 12.309 ( 0.802 -12.395 1.636) 12.528 12.361 ( -0.430 -13.329 -3.213) 13.717 12.968 ( 1.929 7.883 15.488) 17.486 13.150 ( -0.926 5.514 8.469) 10.149 13.210 ( 1.518 7.358 3.622) 8.340 13.403 ( -0.562 1.602 -10.116) 10.257 13.561 ( 0.207 -8.294 4.217) 9.307 13.746 ( 2.645 -3.721 -11.895) 12.741 13.949 ( -9.556 10.390 7.036) 15.772 14.172 ( -6.527 12.124 -14.051) 19.673 14.234 ( 2.770 14.904 1.313) 15.216 14.361 ( -0.889 14.990 -10.855) 18.529 14.929 ( 0.117 -12.509 0.603) 12.524 14.956 ( 0.073 -14.423 -2.077) 14.572 18.182 ( 1.544 7.003 11.353) 13.428 18.366 ( -0.300 6.465 -5.384) 8.419 18.492 ( -3.064 5.993 6.041) 9.044 18.608 ( -2.402 7.173 -3.966) 8.542 21.291 ( 3.823 -18.914 14.263) 23.995 21.539 ( -2.234 -19.200 8.290) 21.032 21.630 ( 3.114 -17.740 -12.110) 21.704 21.845 ( -1.928 -20.256 -14.715) 25.111 23.008 ( 0.458 -2.811 7.024) 7.580 23.079 ( -1.312 0.347 1.756) 2.219 23.172 ( 2.712 0.917 -0.753) 2.960 23.213 ( 1.009 3.058 -3.067) 4.447 28.196 ( -0.119 5.017 0.772) 5.077 28.206 ( -0.574 4.742 0.056) 4.777 28.271 ( 1.198 6.485 0.979) 6.667 28.310 ( 0.073 6.674 -2.645) 7.179 30.812 ( 10.675 29.718 34.305) 46.626 31.462 ( 6.167 22.332 -30.380) 38.206 32.852 ( -24.623 14.942 7.640) 29.798 33.060 ( -15.657 8.849 -12.610) 21.966 33.782 ( -0.085 7.113 5.591) 9.048 33.832 ( -2.648 5.626 3.506) 7.138 33.969 ( 0.713 7.023 -2.530) 7.499 34.030 ( -1.853 7.182 -5.689) 9.347 37.949 ( 8.352 -4.013 2.666) 9.642 38.006 ( 5.830 -4.464 -2.965) 7.918 38.251 ( -1.341 -9.073 6.901) 11.478 38.414 ( -2.352 -9.799 -9.382) 13.768 39.446 ( 2.998 -3.539 1.129) 4.774 39.456 ( 3.562 -3.636 0.076) 5.091 39.949 ( 0.163 -9.804 1.796) 9.968 39.966 ( 0.159 -9.606 -0.121) 9.609 ======================= Grid point 177 (63/72) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 16.688 10.529 5.494) 20.483 2.285 ( 10.528 10.269 -3.220) 15.055 2.781 ( 5.244 -0.230 15.269) 16.146 2.973 ( -3.177 -0.822 -1.693) 3.693 3.146 ( -6.459 -6.496 18.385) 20.541 3.179 ( -3.385 -3.230 4.473) 6.473 3.398 ( 0.419 -0.326 -14.735) 14.744 3.532 ( -11.643 0.932 -15.937) 19.759 4.019 ( 2.034 0.483 6.817) 7.130 4.076 ( -2.899 -0.121 2.614) 3.905 4.389 ( 3.739 2.031 1.847) 4.638 4.444 ( -0.964 1.904 -2.499) 3.286 4.908 ( 1.088 39.173 2.597) 39.274 4.930 ( -0.805 35.486 3.574) 35.675 4.966 ( 1.794 52.449 -3.043) 52.568 5.007 ( -1.869 47.779 -3.772) 47.964 5.510 ( 3.125 19.082 9.999) 21.769 5.587 ( -4.134 13.750 8.066) 16.468 5.747 ( 3.250 6.610 -13.000) 14.942 5.844 ( -5.449 0.483 -15.379) 16.323 6.920 ( 7.615 23.483 13.842) 28.302 7.069 ( -0.854 27.736 16.745) 32.411 7.114 ( 5.512 14.762 1.413) 15.821 7.348 ( -11.133 12.950 -3.249) 17.384 7.787 ( 2.129 1.510 -0.695) 2.701 7.832 ( -0.644 12.189 -3.245) 12.630 7.969 ( 0.911 -0.436 -7.621) 7.688 8.034 ( -3.994 9.245 -11.511) 15.295 9.100 ( 3.607 16.916 -1.860) 17.396 9.135 ( 1.018 16.683 -5.049) 17.460 9.429 ( -0.468 4.668 0.433) 4.711 9.463 ( -2.968 4.201 -2.819) 5.865 11.274 ( 5.496 -13.353 11.118) 18.224 11.368 ( -2.139 -12.389 4.633) 13.399 11.629 ( 1.547 -21.415 4.320) 21.901 11.667 ( -1.410 -18.602 4.005) 19.080 11.840 ( 2.910 -8.015 -1.487) 8.656 11.933 ( -4.996 -11.810 -8.041) 15.136 12.328 ( 0.903 -12.903 -0.566) 12.947 12.347 ( -0.836 -13.103 -2.237) 13.319 13.027 ( 3.382 7.815 15.792) 17.942 13.101 ( -3.236 6.201 15.124) 16.663 13.277 ( 4.169 8.875 -5.226) 11.111 13.363 ( -3.267 6.367 -9.413) 11.824 13.600 ( 3.822 -6.854 8.015) 11.217 13.728 ( -7.593 -1.621 8.518) 11.526 13.853 ( 4.846 5.784 -11.974) 14.153 14.001 ( -8.191 8.960 -13.769) 18.356 14.288 ( 2.178 13.963 -4.138) 14.725 14.331 ( -1.777 14.468 -7.792) 16.529 14.939 ( 0.640 -12.471 -0.429) 12.495 14.952 ( -0.461 -13.041 -1.703) 13.160 18.234 ( 3.265 6.446 11.108) 13.251 18.316 ( -3.985 5.832 7.916) 10.609 18.477 ( 1.842 7.137 -5.005) 8.909 18.540 ( -3.485 7.082 -6.269) 10.080 21.386 ( 4.627 -19.424 13.413) 24.054 21.477 ( -3.626 -19.641 12.304) 23.459 21.708 ( 3.883 -18.644 -14.889) 24.174 21.787 ( -3.352 -19.678 -14.937) 24.932 23.027 ( 1.176 -1.136 5.466) 5.705 23.053 ( -1.215 -0.101 3.354) 3.568 23.219 ( 1.427 1.754 -1.752) 2.861 23.230 ( 0.333 2.504 -2.347) 3.448 28.195 ( -0.021 4.843 0.712) 4.895 28.197 ( -0.263 4.789 0.574) 4.831 28.295 ( 0.927 6.636 -0.569) 6.725 28.308 ( -0.310 6.729 -1.785) 6.968 31.146 ( 19.601 27.637 29.407) 44.864 31.509 ( -7.798 22.465 -0.553) 23.786 32.425 ( -5.938 21.427 -4.476) 22.681 32.644 ( -19.711 15.766 -20.144) 32.293 33.785 ( 0.365 5.248 5.872) 7.884 33.798 ( -0.904 5.065 5.509) 7.539 33.980 ( 0.565 6.310 -4.703) 7.890 33.998 ( -1.122 6.695 -5.444) 8.702 38.091 ( 5.110 -6.635 2.860) 8.850 38.150 ( 2.955 -8.054 -1.280) 8.674 38.228 ( 1.847 -6.441 1.636) 6.897 38.336 ( -4.914 -8.039 -7.442) 12.006 39.510 ( 2.251 -3.849 1.090) 4.590 39.520 ( 1.580 -3.975 0.045) 4.278 39.957 ( 0.522 -10.988 1.037) 11.049 39.966 ( -0.222 -10.842 0.016) 10.844 ======================= Grid point 180 (64/72) ======================= q-point: ( 0.00 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.000 12.769 5.765) 14.010 1.924 ( 0.000 9.132 -9.312) 13.042 2.663 ( 0.000 -1.754 7.235) 7.444 2.765 ( 0.000 0.607 -2.610) 2.680 3.127 ( 0.000 -8.001 8.079) 11.370 3.311 ( 0.000 -10.465 -11.038) 15.210 3.568 ( 0.000 4.619 10.827) 11.771 3.863 ( 0.000 -8.041 -16.494) 18.350 4.053 ( 0.000 4.758 5.842) 7.534 4.143 ( 0.000 2.208 -3.627) 4.246 4.364 ( 0.000 -3.447 11.004) 11.531 4.487 ( 0.000 0.149 -1.991) 1.996 4.969 ( 0.000 -3.960 5.872) 7.082 5.119 ( 0.000 -6.232 -10.005) 11.787 5.299 ( 0.000 1.209 3.877) 4.061 5.484 ( 0.000 -5.675 -14.536) 15.604 6.157 ( 0.000 30.955 8.947) 32.222 6.303 ( 0.000 28.164 -6.083) 28.813 6.433 ( 0.000 37.100 3.961) 37.311 6.488 ( 0.000 43.933 -2.004) 43.978 7.240 ( 0.000 25.884 6.782) 26.757 7.332 ( 0.000 29.604 -1.398) 29.637 7.623 ( 0.000 -5.878 9.913) 11.525 7.731 ( 0.000 17.535 8.529) 19.500 7.928 ( 0.000 15.802 4.109) 16.328 8.222 ( 0.000 32.726 -13.978) 35.586 8.240 ( 0.000 32.331 17.907) 36.958 8.640 ( 0.000 32.492 -19.504) 37.896 9.330 ( 0.000 15.235 -0.472) 15.243 9.413 ( 0.000 16.896 -6.296) 18.031 9.556 ( 0.000 5.055 -0.771) 5.114 9.571 ( 0.000 2.352 -2.192) 3.215 10.839 ( 0.000 -13.513 2.217) 13.694 10.892 ( 0.000 -20.093 -2.978) 20.313 11.273 ( 0.000 -20.557 9.038) 22.456 11.323 ( 0.000 -17.880 4.109) 18.347 11.606 ( 0.000 -14.163 1.685) 14.263 11.698 ( 0.000 -20.026 -7.030) 21.224 11.957 ( 0.000 -21.276 -0.296) 21.278 11.962 ( 0.000 -24.993 -0.664) 25.002 13.030 ( 0.000 -0.283 12.079) 12.082 13.222 ( 0.000 -10.962 -5.387) 12.214 13.239 ( 0.000 -0.946 11.724) 11.763 13.327 ( 0.000 8.076 7.212) 10.827 13.445 ( 0.000 -6.717 -2.935) 7.330 13.630 ( 0.000 -2.138 -14.729) 14.884 14.296 ( 0.000 2.941 1.015) 3.112 14.326 ( 0.000 3.338 -3.198) 4.623 14.671 ( 0.000 17.105 -0.642) 17.117 14.692 ( 0.000 9.153 -1.523) 9.279 14.716 ( 0.000 -0.720 0.391) 0.819 14.836 ( 0.000 9.809 -12.168) 15.630 18.376 ( 0.000 13.498 10.302) 16.981 18.567 ( 0.000 12.844 -9.051) 15.713 18.687 ( 0.000 9.623 9.937) 13.833 18.835 ( 0.000 12.020 -5.090) 13.053 20.899 ( 0.000 -15.430 18.485) 24.078 21.147 ( 0.000 -20.006 15.048) 25.034 21.292 ( 0.000 -15.150 -20.542) 25.525 21.451 ( 0.000 -20.073 -15.730) 25.502 22.881 ( 0.000 -6.676 10.208) 12.197 23.055 ( 0.000 -5.916 -6.890) 9.081 23.064 ( 0.000 -4.793 6.370) 7.972 23.179 ( 0.000 -4.750 -5.275) 7.098 28.276 ( 0.000 2.509 0.207) 2.517 28.278 ( 0.000 1.850 -0.047) 1.851 28.334 ( 0.000 1.286 1.876) 2.274 28.370 ( 0.000 -0.100 -1.689) 1.692 31.405 ( 0.000 37.677 25.430) 45.456 31.927 ( 0.000 28.637 -27.207) 39.501 33.256 ( 0.000 -0.079 -1.572) 1.574 33.277 ( 0.000 0.237 -3.928) 3.935 33.984 ( 0.000 9.808 3.124) 10.293 34.009 ( 0.000 6.916 0.229) 6.920 34.176 ( 0.000 10.981 0.529) 10.993 34.220 ( 0.000 8.068 -3.015) 8.613 37.795 ( 0.000 -1.645 5.344) 5.591 37.868 ( 0.000 -3.705 -2.233) 4.326 38.070 ( 0.000 -8.742 5.346) 10.247 38.217 ( 0.000 -10.550 -9.162) 13.973 39.345 ( 0.000 -2.887 0.843) 3.008 39.347 ( 0.000 -2.810 0.560) 2.865 39.763 ( 0.000 -8.404 1.988) 8.636 39.778 ( 0.000 -8.665 0.352) 8.672 ======================= Grid point 181 (65/72) ======================= q-point: ( 0.20 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 18.255 11.421 5.517) 22.229 2.125 ( 17.036 8.803 -7.796) 20.700 2.692 ( 2.593 -1.365 7.813) 8.344 2.804 ( 3.246 -0.862 -2.634) 4.268 3.086 ( -3.651 -8.288 8.746) 12.590 3.279 ( -2.918 -9.928 -11.147) 15.210 3.474 ( -8.682 3.999 8.536) 12.816 3.748 ( -10.256 -6.315 -16.051) 20.067 4.050 ( -0.551 3.573 5.675) 6.729 4.123 ( -2.119 0.692 -1.259) 2.560 4.364 ( 0.752 -1.246 7.876) 8.009 4.473 ( -1.017 -0.563 -2.622) 2.868 4.976 ( 0.757 -4.547 4.918) 6.741 5.119 ( -0.319 -5.771 -9.714) 11.303 5.271 ( -1.898 -0.796 3.593) 4.141 5.441 ( -3.662 -5.047 -12.971) 14.392 6.179 ( 2.409 32.061 10.298) 33.760 6.355 ( 3.020 32.167 -7.452) 33.157 6.413 ( -0.993 37.924 5.866) 38.388 6.496 ( 0.322 42.442 -2.681) 42.528 7.268 ( 2.777 21.690 7.354) 23.070 7.370 ( 3.488 26.800 -1.946) 27.096 7.597 ( -2.539 -4.135 10.006) 11.120 7.764 ( 1.359 7.067 -0.649) 7.226 7.873 ( -3.213 29.228 14.141) 32.628 8.165 ( -3.837 31.093 10.023) 32.893 8.281 ( 2.575 32.300 -7.932) 33.359 8.591 ( -4.213 32.128 -19.132) 37.630 9.354 ( 2.142 14.638 -0.278) 14.796 9.433 ( 1.504 16.111 -6.567) 17.462 9.554 ( -0.114 6.537 -1.082) 6.627 9.576 ( 0.392 4.224 -2.731) 5.046 10.863 ( 3.044 -15.118 5.711) 16.445 10.967 ( 5.566 -19.119 -4.375) 20.388 11.235 ( -3.305 -20.137 9.491) 22.506 11.309 ( -1.604 -19.200 2.502) 19.428 11.600 ( -0.263 -14.207 1.506) 14.289 11.680 ( -1.606 -19.211 -5.953) 20.176 11.957 ( 0.015 -21.950 -0.601) 21.958 11.962 ( 0.001 -24.687 -0.900) 24.703 13.051 ( 1.824 -0.494 11.862) 12.012 13.192 ( -1.862 -4.697 8.374) 9.780 13.260 ( 1.568 -4.548 -3.275) 5.819 13.387 ( 3.671 5.364 1.385) 6.646 13.425 ( -0.215 -5.734 3.765) 6.863 13.670 ( 3.022 -1.978 -13.110) 13.598 14.182 ( -6.970 7.264 4.349) 10.967 14.335 ( -2.815 1.262 -9.702) 10.181 14.612 ( -2.606 16.813 1.514) 17.081 14.687 ( -1.419 13.104 -3.701) 13.691 14.742 ( 1.689 -1.238 0.366) 2.126 14.822 ( -1.107 6.253 -9.719) 11.609 18.387 ( 1.068 13.214 10.281) 16.776 18.555 ( -1.616 11.994 -3.533) 12.608 18.667 ( -0.920 11.187 5.061) 12.313 18.807 ( -2.483 12.049 -5.982) 13.680 20.933 ( 2.840 -16.295 17.623) 24.169 21.128 ( -1.717 -19.888 15.033) 24.990 21.306 ( 1.258 -15.972 -19.418) 25.174 21.434 ( -1.455 -19.796 -15.857) 25.406 22.904 ( 2.015 -6.033 9.633) 11.543 23.032 ( -1.090 -4.326 1.647) 4.756 23.107 ( 2.597 -6.393 -1.766) 7.123 23.185 ( 0.352 -5.139 -5.096) 7.246 28.268 ( -0.554 1.908 0.426) 2.032 28.272 ( -0.489 2.065 0.083) 2.124 28.349 ( 1.118 1.246 1.146) 2.028 28.375 ( 0.373 0.195 -1.379) 1.441 31.504 ( 9.093 36.502 24.081) 44.665 31.982 ( 4.460 27.493 -23.849) 36.668 33.096 ( -13.217 7.606 1.462) 15.319 33.190 ( -8.797 2.692 -7.601) 11.934 33.958 ( -2.202 8.151 2.615) 8.839 33.966 ( -3.235 8.845 1.309) 9.508 34.138 ( -1.874 8.735 1.224) 9.017 34.188 ( -2.288 7.698 -3.104) 8.610 37.868 ( 5.154 -3.641 2.650) 6.844 37.910 ( 3.887 -4.626 -1.682) 6.272 38.068 ( -0.194 -8.328 5.384) 9.919 38.207 ( -1.111 -9.956 -8.410) 13.080 39.377 ( 2.679 -3.041 1.045) 4.185 39.384 ( 2.999 -3.134 0.228) 4.344 39.753 ( -0.904 -8.928 2.023) 9.199 39.768 ( -0.877 -9.195 0.281) 9.241 ======================= Grid point 182 (66/72) ======================= q-point: ( 0.40 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 18.426 11.028 4.818) 22.008 2.521 ( 13.920 11.338 -4.040) 18.402 2.773 ( 6.161 -0.389 10.008) 11.759 2.889 ( 5.177 -6.125 -1.558) 8.170 2.974 ( -7.284 -7.944 11.069) 15.449 3.123 ( -14.188 -2.719 -0.507) 14.455 3.310 ( -0.624 -5.257 -10.112) 11.414 3.468 ( -13.466 -5.673 -16.957) 22.384 4.041 ( 0.162 2.433 4.813) 5.396 4.068 ( -2.311 1.035 2.491) 3.552 4.404 ( 2.429 -0.633 2.452) 3.509 4.448 ( -1.529 -1.203 -1.496) 2.454 5.011 ( 2.675 -4.783 3.256) 6.375 5.081 ( -3.239 -4.651 -1.678) 5.911 5.268 ( 2.214 -3.927 -4.532) 6.392 5.348 ( -4.567 -4.550 -10.185) 12.054 6.254 ( 4.103 35.414 9.739) 36.957 6.336 ( -3.265 38.071 5.419) 38.593 6.451 ( 2.670 37.503 -3.540) 37.764 6.490 ( -0.967 40.835 -3.657) 41.010 7.360 ( 5.522 12.508 8.114) 15.899 7.454 ( 0.762 14.294 2.670) 14.561 7.536 ( 0.454 7.251 3.669) 8.139 7.667 ( -7.748 9.578 -5.286) 13.406 7.927 ( 5.928 32.166 19.731) 38.198 8.060 ( -5.882 30.037 16.419) 34.733 8.359 ( 4.802 31.830 -16.138) 36.008 8.478 ( -5.866 31.790 -18.305) 37.150 9.409 ( 2.621 13.064 -1.276) 13.385 9.449 ( -0.639 13.190 -4.412) 13.923 9.561 ( 0.847 9.528 -2.454) 9.875 9.578 ( -0.410 8.444 -3.667) 9.215 10.966 ( 6.039 -16.014 8.715) 19.206 11.067 ( 0.245 -16.218 1.527) 16.292 11.165 ( -0.020 -22.480 4.850) 22.997 11.246 ( -4.232 -21.109 -0.319) 21.532 11.606 ( 0.965 -15.136 -0.019) 15.167 11.639 ( -1.923 -17.208 -3.123) 17.595 11.958 ( 0.094 -23.108 -1.121) 23.135 11.961 ( -0.121 -24.063 -1.252) 24.096 13.099 ( 2.470 -1.260 11.384) 11.717 13.150 ( -2.140 -2.491 10.757) 11.247 13.304 ( 2.437 -4.906 -5.395) 7.689 13.360 ( -2.635 -4.813 -5.931) 8.080 13.553 ( 8.143 3.568 8.899) 12.579 13.695 ( -2.938 -0.040 -2.402) 3.795 14.083 ( 0.380 9.714 -2.216) 9.971 14.200 ( -8.091 5.788 -10.943) 14.789 14.601 ( 1.231 15.368 -1.328) 15.474 14.643 ( -2.330 14.132 -4.370) 14.975 14.775 ( 1.292 -0.667 -1.340) 1.977 14.799 ( -1.026 1.315 -4.647) 4.937 18.425 ( 2.513 12.469 9.790) 16.051 18.492 ( -3.559 11.625 6.922) 13.990 18.680 ( 2.052 12.575 -4.592) 13.544 18.741 ( -3.294 12.371 -6.755) 14.475 21.005 ( 3.587 -18.003 16.121) 24.431 21.077 ( -2.978 -19.316 15.241) 24.784 21.343 ( 2.161 -17.608 -17.475) 24.902 21.393 ( -2.280 -18.978 -16.310) 25.127 22.956 ( 2.529 -4.838 7.825) 9.541 23.003 ( -1.750 -4.115 5.015) 6.719 23.160 ( 2.012 -6.580 -3.750) 7.837 23.186 ( -0.444 -5.958 -4.635) 7.562 28.260 ( -0.148 1.731 0.459) 1.797 28.262 ( -0.332 1.816 0.251) 1.863 28.371 ( 0.794 1.015 0.155) 1.298 28.380 ( -0.044 0.651 -0.705) 0.960 31.776 ( 15.044 32.410 17.402) 39.743 32.025 ( -4.284 26.782 -5.412) 27.657 32.835 ( -5.432 16.604 -3.227) 17.765 32.944 ( -11.880 11.682 -11.921) 20.487 33.911 ( -1.077 6.882 2.437) 7.380 33.917 ( -1.422 7.333 1.918) 7.712 34.123 ( 0.298 6.826 -0.003) 6.832 34.144 ( -1.595 6.891 -1.870) 7.316 37.956 ( 3.081 -6.113 2.066) 7.151 37.990 ( 0.915 -6.930 -0.463) 7.006 38.086 ( 3.087 -7.144 0.884) 7.832 38.164 ( -3.027 -8.490 -5.904) 10.775 39.437 ( 2.186 -3.079 0.975) 3.900 39.444 ( 1.701 -3.174 0.178) 3.605 39.735 ( -0.383 -10.195 1.600) 10.327 39.745 ( -1.096 -10.292 0.552) 10.365 ======================= Grid point 185 (67/72) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 0.000 6.187 0.123) 6.188 2.034 ( 0.000 1.674 -5.793) 6.030 2.719 ( 0.000 6.775 5.525) 8.742 2.843 ( 0.000 5.742 -4.623) 7.372 3.000 ( 0.000 -4.171 -0.438) 4.194 3.083 ( 0.000 -10.701 -8.527) 13.683 3.667 ( 0.000 3.556 0.579) 3.603 3.713 ( 0.000 -5.464 -6.127) 8.210 4.124 ( 0.000 2.491 4.836) 5.440 4.174 ( 0.000 0.827 -0.973) 1.277 4.290 ( 0.000 -1.798 8.923) 9.103 4.430 ( 0.000 -4.779 -3.881) 6.157 4.877 ( 0.000 -3.874 1.747) 4.250 4.991 ( 0.000 -7.193 -9.167) 11.652 5.320 ( 0.000 1.047 -1.059) 1.490 5.352 ( 0.000 -3.600 -5.472) 6.550 6.577 ( 0.000 14.804 9.121) 17.388 6.693 ( 0.000 12.402 -3.131) 12.791 7.019 ( 0.000 18.027 8.632) 19.987 7.140 ( 0.000 13.976 -4.040) 14.548 7.488 ( 0.000 5.847 10.969) 12.430 7.562 ( 0.000 3.427 4.857) 5.945 7.659 ( 0.000 6.075 11.933) 13.391 7.816 ( 0.000 -1.686 -4.377) 4.691 8.679 ( 0.000 37.193 7.363) 37.915 8.944 ( 0.000 27.042 -17.821) 32.386 9.024 ( 0.000 33.453 9.461) 34.765 9.293 ( 0.000 23.304 -16.128) 28.341 9.640 ( 0.000 13.849 0.163) 13.850 9.646 ( 0.000 12.169 -0.408) 12.176 9.743 ( 0.000 25.577 5.633) 26.190 9.880 ( 0.000 25.066 -7.899) 26.281 10.554 ( 0.000 -11.014 3.652) 11.603 10.636 ( 0.000 -4.895 -4.237) 6.474 10.899 ( 0.000 -15.223 4.672) 15.924 10.956 ( 0.000 -17.227 -0.357) 17.231 11.207 ( 0.000 -25.380 0.399) 25.383 11.215 ( 0.000 -28.685 -0.741) 28.695 11.402 ( 0.000 -27.509 2.968) 27.669 11.465 ( 0.000 -25.542 -3.291) 25.753 12.989 ( 0.000 -1.669 3.229) 3.635 13.036 ( 0.000 -5.878 -1.562) 6.082 13.179 ( 0.000 -3.938 9.334) 10.131 13.281 ( 0.000 -8.309 0.260) 8.313 13.499 ( 0.000 7.900 3.764) 8.751 13.638 ( 0.000 1.555 -8.464) 8.606 14.222 ( 0.000 -6.053 1.879) 6.338 14.261 ( 0.000 -6.220 -2.031) 6.544 14.790 ( 0.000 7.429 1.707) 7.623 14.831 ( 0.000 6.135 -2.643) 6.680 15.034 ( 0.000 13.143 -2.401) 13.361 15.107 ( 0.000 10.012 -9.333) 13.687 18.698 ( 0.000 16.810 7.855) 18.554 18.849 ( 0.000 12.688 -7.400) 14.688 18.921 ( 0.000 12.422 9.134) 15.419 19.076 ( 0.000 9.539 -6.613) 11.607 20.636 ( 0.000 -8.877 16.680) 18.895 20.804 ( 0.000 -12.079 12.466) 17.358 20.936 ( 0.000 -18.570 -12.693) 22.494 21.052 ( 0.000 -18.985 -12.749) 22.869 22.791 ( 0.000 -1.297 6.204) 6.338 22.920 ( 0.000 -6.267 -6.077) 8.730 22.959 ( 0.000 -4.387 4.024) 5.953 23.044 ( 0.000 -7.402 -4.448) 8.635 28.302 ( 0.000 0.676 0.260) 0.724 28.306 ( 0.000 0.669 -0.153) 0.687 28.327 ( 0.000 -1.151 0.619) 1.307 28.340 ( 0.000 -2.011 -0.551) 2.085 32.160 ( 0.000 34.799 15.450) 38.074 32.496 ( 0.000 25.897 -18.592) 31.879 33.146 ( 0.000 -11.319 0.322) 11.323 33.206 ( 0.000 -7.623 -5.949) 9.670 34.142 ( 0.000 5.414 3.467) 6.429 34.148 ( 0.000 5.735 3.055) 6.498 34.359 ( 0.000 6.353 -1.503) 6.529 34.363 ( 0.000 5.445 -1.565) 5.666 37.770 ( 0.000 -0.789 4.292) 4.364 37.800 ( 0.000 -2.698 0.571) 2.757 37.936 ( 0.000 -3.884 1.468) 4.153 38.029 ( 0.000 -7.530 -7.172) 10.399 39.299 ( 0.000 -1.500 0.821) 1.709 39.302 ( 0.000 -1.566 0.563) 1.664 39.623 ( 0.000 -5.000 1.520) 5.226 39.630 ( 0.000 -5.378 0.693) 5.422 ======================= Grid point 186 (68/72) ======================= q-point: ( 0.20 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 15.854 4.713 0.510) 16.547 2.218 ( 15.781 0.581 -5.187) 16.621 2.742 ( 2.233 6.136 5.123) 8.299 2.864 ( 1.698 5.050 -4.931) 7.259 2.955 ( -3.913 -4.103 0.665) 5.709 3.056 ( -2.388 -10.453 -9.362) 14.235 3.553 ( -10.390 2.478 0.646) 10.701 3.616 ( -9.101 -5.279 -7.256) 12.781 4.117 ( -0.319 3.392 4.523) 5.662 4.162 ( -0.885 3.236 -0.161) 3.359 4.314 ( 1.847 -2.752 6.655) 7.434 4.417 ( -0.978 -4.413 -2.874) 5.356 4.893 ( 1.643 -2.631 1.443) 3.421 5.000 ( 0.950 -6.197 -8.949) 10.927 5.256 ( -4.999 -0.024 0.313) 5.009 5.314 ( -3.581 -4.586 -6.112) 8.438 6.623 ( 4.409 15.456 10.537) 19.219 6.767 ( 5.878 11.678 -4.349) 13.778 6.999 ( -2.068 18.101 9.098) 20.364 7.122 ( -1.864 13.808 -3.895) 14.468 7.496 ( 0.744 5.469 10.728) 12.065 7.563 ( 0.092 3.002 5.526) 6.289 7.642 ( -1.247 5.465 10.228) 11.664 7.778 ( -3.209 -1.621 -3.379) 4.934 8.703 ( 2.296 37.214 7.576) 38.047 8.969 ( 2.335 26.653 -17.736) 32.100 8.982 ( -3.644 34.307 9.240) 35.716 9.246 ( -3.853 24.171 -15.751) 29.107 9.660 ( 1.720 15.399 1.347) 15.553 9.686 ( 2.286 15.804 -0.406) 15.974 9.773 ( 3.001 22.863 3.244) 23.286 9.888 ( 0.592 24.379 -7.443) 25.497 10.586 ( 2.900 -10.888 4.090) 11.987 10.668 ( 2.874 -7.913 -3.690) 9.192 10.868 ( -2.809 -14.894 4.910) 15.932 10.932 ( -2.315 -17.063 -0.891) 17.242 11.203 ( -0.087 -25.691 0.871) 25.706 11.219 ( 0.177 -26.156 -0.700) 26.166 11.395 ( -0.473 -28.830 2.188) 28.917 11.449 ( -1.400 -26.546 -3.024) 26.754 13.006 ( 1.416 -1.825 3.443) 4.146 13.051 ( 1.157 -4.948 -0.938) 5.167 13.176 ( -0.061 -4.510 7.703) 8.926 13.266 ( -1.374 -7.987 -0.201) 8.107 13.550 ( 4.714 8.044 4.420) 10.318 13.685 ( 3.980 2.257 -7.932) 9.157 14.173 ( -3.950 -4.893 3.246) 7.077 14.238 ( -2.541 -7.155 -2.953) 8.147 14.803 ( 1.201 7.801 1.210) 7.985 14.845 ( 1.311 6.457 -3.259) 7.351 14.993 ( -3.470 12.827 -2.201) 13.469 15.062 ( -3.747 9.789 -8.907) 13.755 18.705 ( 0.643 16.710 7.803) 18.453 18.831 ( -1.830 13.756 -1.483) 13.956 18.920 ( 0.350 11.889 3.213) 12.320 19.052 ( -2.104 9.787 -6.652) 12.019 20.650 ( 1.267 -9.703 15.512) 18.341 20.783 ( -1.787 -12.153 11.580) 16.881 20.945 ( 0.811 -18.522 -11.466) 21.799 21.040 ( -1.122 -18.907 -12.304) 22.586 22.817 ( 2.256 -1.571 6.131) 6.719 22.935 ( 0.645 -4.703 -2.916) 5.571 22.964 ( 0.889 -5.933 1.367) 6.153 23.044 ( -0.079 -7.480 -4.423) 8.690 28.292 ( -0.568 0.843 0.336) 1.071 28.297 ( -0.622 0.715 -0.183) 0.966 28.341 ( 0.860 -1.413 0.400) 1.702 28.349 ( 0.622 -2.016 -0.410) 2.150 32.227 ( 6.097 32.946 13.878) 36.266 32.525 ( 2.268 24.452 -16.197) 29.417 33.115 ( -2.981 -7.466 -0.918) 8.091 33.153 ( -4.559 -5.392 -4.911) 8.601 34.108 ( -2.473 6.430 3.732) 7.835 34.135 ( -1.570 6.051 1.461) 6.419 34.294 ( -4.683 5.942 0.459) 7.580 34.320 ( -3.472 4.665 -1.594) 6.030 37.810 ( 2.742 -1.921 2.458) 4.153 37.832 ( 3.103 -2.779 0.123) 4.167 37.936 ( -0.020 -4.013 2.081) 4.521 38.027 ( -0.377 -7.334 -6.387) 9.733 39.330 ( 2.656 -1.466 0.947) 3.178 39.335 ( 2.823 -1.644 0.439) 3.296 39.603 ( -1.763 -5.343 1.555) 5.837 39.612 ( -1.704 -5.744 0.637) 6.026 ======================= Grid point 187 (69/72) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 17.631 1.078 2.371) 17.823 2.613 ( 17.291 -1.886 -3.233) 17.691 2.818 ( 1.053 -1.099 4.563) 4.810 2.847 ( -1.897 0.294 -0.988) 2.159 2.882 ( -1.656 5.505 -1.323) 5.899 3.008 ( -1.861 -5.150 -10.156) 11.539 3.272 ( -11.846 -0.114 -2.636) 12.136 3.347 ( -13.789 -5.563 -10.048) 17.946 4.120 ( 0.614 5.391 3.466) 6.439 4.140 ( -1.094 5.718 1.552) 6.025 4.357 ( 1.935 -3.854 3.113) 5.318 4.392 ( -1.374 -4.199 -0.289) 4.428 4.951 ( 3.664 -0.348 0.406) 3.703 5.017 ( -0.818 -1.502 -5.687) 5.938 5.165 ( -1.446 -4.896 -0.939) 5.190 5.218 ( -4.645 -6.477 -6.100) 10.037 6.753 ( 7.003 16.410 10.971) 20.945 6.873 ( -0.749 15.267 2.894) 15.557 6.952 ( 1.784 13.832 2.622) 14.190 7.053 ( -4.545 12.725 -3.756) 14.025 7.521 ( 1.535 4.751 10.242) 11.394 7.554 ( -1.233 3.514 9.065) 9.800 7.636 ( 1.477 3.024 3.819) 5.090 7.698 ( -3.784 -0.191 -0.629) 3.841 8.776 ( 4.392 36.578 8.117) 37.725 8.882 ( -5.157 35.058 8.665) 36.479 9.044 ( 4.409 26.908 -17.183) 32.230 9.148 ( -4.990 25.732 -16.361) 30.898 9.697 ( 1.374 18.800 2.654) 19.036 9.711 ( 0.149 19.514 2.095) 19.627 9.852 ( 3.295 20.553 -2.627) 20.981 9.893 ( -0.564 22.439 -5.869) 23.200 10.672 ( 4.902 -11.862 5.027) 13.785 10.751 ( 4.066 -14.429 -1.754) 15.094 10.785 ( -4.187 -12.255 4.331) 13.656 10.857 ( -4.447 -15.926 -1.798) 16.633 11.208 ( 0.482 -24.166 1.026) 24.192 11.218 ( -0.320 -23.811 0.132) 23.813 11.391 ( 0.357 -30.557 0.037) 30.559 11.414 ( -1.582 -29.100 -2.026) 29.214 13.042 ( 1.685 -2.029 3.682) 4.529 13.065 ( -0.234 -2.821 2.076) 3.510 13.187 ( 1.308 -6.334 2.847) 7.067 13.227 ( -2.088 -7.342 -0.065) 7.634 13.682 ( 6.591 8.096 3.473) 11.003 13.760 ( 0.912 5.828 -3.725) 6.976 14.097 ( -1.321 -6.032 2.057) 6.508 14.153 ( -4.830 -7.445 -2.973) 9.359 14.841 ( 2.424 9.194 -0.027) 9.508 14.889 ( 2.563 7.868 -4.934) 9.635 14.910 ( -3.478 10.906 -1.540) 11.550 14.970 ( -4.365 8.813 -7.422) 12.321 18.729 ( 1.734 16.330 7.323) 17.981 18.778 ( -2.673 15.414 5.234) 16.497 18.945 ( 1.925 11.031 -3.721) 11.800 18.997 ( -2.750 10.361 -6.132) 12.349 20.687 ( 2.089 -11.146 13.182) 17.389 20.736 ( -2.401 -11.984 11.501) 16.783 20.971 ( 1.543 -18.589 -10.636) 21.472 21.007 ( -1.751 -18.752 -11.294) 21.960 22.875 ( 2.717 -2.179 5.481) 6.494 22.922 ( -1.569 -2.854 3.722) 4.946 23.003 ( 2.029 -7.550 -3.959) 8.764 23.035 ( -0.916 -7.615 -4.372) 8.829 28.284 ( -0.136 1.073 0.200) 1.100 28.286 ( -0.346 0.997 -0.024) 1.056 28.356 ( 0.465 -1.910 0.096) 1.968 28.359 ( 0.195 -2.115 -0.184) 2.132 32.401 ( 9.134 27.657 7.885) 30.174 32.544 ( -2.391 22.875 -5.900) 23.744 33.031 ( -2.809 1.703 -3.480) 4.786 33.054 ( -3.893 -1.652 -5.188) 6.694 34.065 ( -0.829 7.826 2.294) 8.197 34.085 ( -2.422 8.153 0.386) 8.514 34.226 ( -0.946 2.726 1.803) 3.403 34.247 ( -2.600 2.633 -0.201) 3.706 37.864 ( 2.186 -2.540 1.262) 3.581 37.890 ( 0.461 -2.563 -1.186) 2.861 37.952 ( 2.316 -5.625 1.041) 6.171 38.004 ( -1.855 -6.755 -3.989) 8.061 39.395 ( 2.684 -0.850 0.976) 2.979 39.400 ( 2.415 -0.962 0.391) 2.629 39.559 ( -1.736 -6.720 1.445) 7.090 39.566 ( -2.113 -6.901 0.728) 7.254 ======================= Grid point 190 (70/72) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 0.000 -0.772 -3.171) 3.263 2.039 ( 0.000 0.772 -3.171) 3.263 2.871 ( 0.000 -6.412 -2.479) 6.875 2.871 ( 0.000 6.412 -2.479) 6.875 2.954 ( 0.000 -0.521 -6.275) 6.297 2.954 ( 0.000 0.521 -6.275) 6.297 3.675 ( 0.000 -1.178 2.976) 3.201 3.675 ( 0.000 1.178 2.976) 3.201 4.171 ( 0.000 -1.470 1.629) 2.194 4.171 ( 0.000 1.470 1.629) 2.194 4.324 ( 0.000 -4.654 -0.856) 4.732 4.324 ( 0.000 4.654 -0.856) 4.732 4.863 ( 0.000 -3.386 -5.164) 6.175 4.863 ( 0.000 3.386 -5.164) 6.175 5.330 ( 0.000 -0.010 -1.319) 1.319 5.330 ( 0.000 0.010 -1.319) 1.319 6.790 ( 0.000 -4.205 4.431) 6.109 6.790 ( 0.000 4.205 4.431) 6.109 7.178 ( 0.000 -1.755 3.267) 3.709 7.178 ( 0.000 1.755 3.267) 3.709 7.649 ( 0.000 -2.093 7.462) 7.750 7.649 ( 0.000 2.093 7.462) 7.749 7.720 ( 0.000 -6.806 5.598) 8.813 7.720 ( 0.000 6.806 5.598) 8.813 9.114 ( 0.000 -6.534 -7.187) 9.713 9.114 ( 0.000 6.534 -7.187) 9.713 9.392 ( 0.000 -6.391 -5.535) 8.455 9.392 ( 0.000 6.391 -5.535) 8.455 9.937 ( 0.000 -3.669 -0.473) 3.700 9.937 ( 0.000 3.669 -0.473) 3.700 10.410 ( 0.000 -14.948 1.150) 14.993 10.410 ( 0.000 14.948 1.150) 14.993 10.490 ( 0.000 -0.310 0.213) 0.376 10.490 ( 0.000 0.310 0.213) 0.376 10.662 ( 0.000 -7.968 3.026) 8.523 10.662 ( 0.000 7.968 3.026) 8.523 10.736 ( 0.000 -9.049 -1.732) 9.213 10.736 ( 0.000 9.049 -1.732) 9.213 11.080 ( 0.000 -3.961 -1.224) 4.146 11.080 ( 0.000 3.961 -1.224) 4.146 12.982 ( 0.000 -0.451 -0.276) 0.529 12.982 ( 0.000 0.451 -0.276) 0.529 13.152 ( 0.000 -2.934 4.220) 5.140 13.152 ( 0.000 2.934 4.220) 5.140 13.626 ( 0.000 -3.737 -0.095) 3.738 13.626 ( 0.000 3.737 -0.095) 3.738 14.167 ( 0.000 -1.578 -0.499) 1.655 14.167 ( 0.000 1.578 -0.499) 1.655 14.888 ( 0.000 -1.182 -1.091) 1.608 14.888 ( 0.000 1.182 -1.091) 1.608 15.190 ( 0.000 -1.891 -4.828) 5.185 15.190 ( 0.000 1.891 -4.828) 5.185 18.954 ( 0.000 -4.830 0.707) 4.881 18.954 ( 0.000 4.830 0.707) 4.881 19.126 ( 0.000 -5.435 1.480) 5.633 19.126 ( 0.000 5.435 1.480) 5.633 20.627 ( 0.000 -9.009 2.071) 9.244 20.627 ( 0.000 9.009 2.071) 9.244 20.746 ( 0.000 -7.781 0.247) 7.785 20.746 ( 0.000 7.781 0.247) 7.785 22.822 ( 0.000 -3.461 -0.561) 3.506 22.822 ( 0.000 3.461 -0.561) 3.506 22.930 ( 0.000 -2.406 -1.049) 2.625 22.930 ( 0.000 2.406 -1.049) 2.625 28.311 ( 0.000 -0.285 0.055) 0.290 28.311 ( 0.000 0.285 0.055) 0.290 28.313 ( 0.000 -0.344 -0.118) 0.364 28.313 ( 0.000 0.344 -0.118) 0.364 32.767 ( 0.000 -22.539 5.683) 23.245 32.767 ( 0.000 22.539 5.683) 23.245 32.958 ( 0.000 -15.516 -10.081) 18.503 32.958 ( 0.000 15.516 -10.081) 18.503 34.204 ( 0.000 -0.280 3.600) 3.611 34.204 ( 0.000 0.280 3.600) 3.611 34.423 ( 0.000 -0.092 -1.488) 1.491 34.423 ( 0.000 0.092 -1.488) 1.491 37.766 ( 0.000 -0.600 3.147) 3.204 37.766 ( 0.000 0.600 3.147) 3.204 37.924 ( 0.000 -2.550 -3.617) 4.426 37.924 ( 0.000 2.550 -3.617) 4.426 39.285 ( 0.000 -0.072 0.700) 0.704 39.285 ( 0.000 0.072 0.700) 0.704 39.572 ( 0.000 -0.174 1.043) 1.057 39.572 ( 0.000 0.174 1.043) 1.057 ======================= Grid point 192 (71/72) ======================= q-point: ( 0.20 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 14.588 -0.903 -2.853) 14.891 2.209 ( 14.588 0.903 -2.853) 14.891 2.869 ( -0.670 -5.723 -1.610) 5.983 2.869 ( -0.670 5.723 -1.610) 5.983 2.935 ( -0.874 -1.403 -7.452) 7.633 2.935 ( -0.874 1.403 -7.452) 7.633 3.565 ( -10.103 -0.590 0.854) 10.156 3.565 ( -10.103 0.590 0.854) 10.156 4.191 ( 1.767 -2.502 2.382) 3.880 4.191 ( 1.767 2.502 2.382) 3.880 4.316 ( -0.819 -4.406 -0.119) 4.483 4.316 ( -0.819 4.406 -0.119) 4.483 4.893 ( 2.792 -3.047 -4.689) 6.250 4.893 ( 2.792 3.047 -4.689) 6.250 5.265 ( -5.542 -0.940 -1.536) 5.827 5.265 ( -5.542 0.940 -1.536) 5.827 6.845 ( 4.780 -4.849 4.517) 8.171 6.845 ( 4.780 4.849 4.517) 8.171 7.170 ( -1.160 -2.051 3.097) 3.892 7.170 ( -1.160 2.051 3.097) 3.892 7.643 ( -0.598 -2.861 8.085) 8.597 7.643 ( -0.598 2.861 8.085) 8.597 7.689 ( -2.325 -7.001 5.131) 8.986 7.689 ( -2.325 7.001 5.131) 8.986 9.141 ( 2.458 -6.588 -6.876) 9.835 9.141 ( 2.458 6.588 -6.876) 9.835 9.368 ( -2.249 -6.514 -5.490) 8.811 9.368 ( -2.249 6.514 -5.490) 8.811 9.995 ( 5.112 -3.438 -0.450) 6.177 9.995 ( 5.112 3.438 -0.450) 6.177 10.377 ( -3.018 -11.255 0.959) 11.692 10.377 ( -3.018 11.255 0.959) 11.692 10.510 ( 1.735 -4.150 0.487) 4.524 10.510 ( 1.735 4.150 0.487) 4.524 10.650 ( -1.330 -6.491 2.164) 6.970 10.650 ( -1.330 6.491 2.164) 6.970 10.757 ( 2.371 -8.154 -1.103) 8.563 10.757 ( 2.371 8.154 -1.103) 8.563 11.046 ( -3.051 -4.240 -1.138) 5.347 11.046 ( -3.051 4.240 -1.138) 5.347 13.004 ( 1.862 -1.113 0.029) 2.170 13.004 ( 1.862 1.113 0.029) 2.170 13.140 ( -1.104 -2.806 3.557) 4.663 13.140 ( -1.104 2.806 3.557) 4.663 13.683 ( 5.218 -3.812 0.145) 6.463 13.683 ( 5.218 3.812 0.145) 6.463 14.127 ( -3.703 -2.146 -0.182) 4.284 14.127 ( -3.703 2.146 -0.182) 4.284 14.905 ( 1.600 -1.208 -1.543) 2.530 14.905 ( 1.600 1.208 -1.543) 2.530 15.146 ( -3.815 -1.804 -4.665) 6.291 15.146 ( -3.815 1.804 -4.665) 6.291 18.963 ( 0.891 -4.969 0.753) 5.105 18.963 ( 0.891 4.969 0.753) 5.105 19.102 ( -2.081 -5.491 1.386) 6.034 19.102 ( -2.081 5.492 1.386) 6.034 20.633 ( 0.628 -8.919 1.767) 9.114 20.633 ( 0.628 8.919 1.767) 9.114 20.732 ( -1.320 -8.008 0.280) 8.121 20.732 ( -1.320 8.008 0.280) 8.121 22.843 ( 1.797 -3.472 -0.375) 3.927 22.843 ( 1.797 3.472 -0.375) 3.927 22.930 ( -0.125 -2.531 -0.903) 2.691 22.930 ( -0.125 2.531 -0.903) 2.691 28.312 ( 0.079 -0.710 0.033) 0.715 28.312 ( 0.079 0.710 0.033) 0.715 28.314 ( 0.049 -0.662 -0.106) 0.672 28.314 ( 0.049 0.662 -0.106) 0.672 32.793 ( 2.312 -20.396 4.414) 20.996 32.793 ( 2.312 20.396 4.414) 20.996 32.951 ( -0.742 -13.688 -8.668) 16.219 32.951 ( -0.742 13.688 -8.668) 16.219 34.189 ( -1.087 -0.911 3.146) 3.451 34.189 ( -1.087 0.911 3.146) 3.451 34.363 ( -5.003 -0.615 -0.755) 5.097 34.363 ( -5.003 0.615 -0.755) 5.097 37.796 ( 2.552 -0.683 2.204) 3.440 37.796 ( 2.552 0.683 2.204) 3.440 37.922 ( -0.271 -2.586 -3.036) 3.997 37.922 ( -0.271 2.586 -3.036) 3.997 39.317 ( 2.839 -0.135 0.738) 2.936 39.317 ( 2.839 0.135 0.738) 2.936 39.549 ( -2.143 -0.206 1.013) 2.379 39.549 ( -2.143 0.206 1.013) 2.379 ======================= Grid point 194 (72/72) ======================= q-point: ( 0.40 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 15.957 -1.589 -2.305) 16.201 2.569 ( 15.957 1.589 -2.305) 16.201 2.798 ( -6.090 -2.416 -2.643) 7.065 2.798 ( -6.090 2.416 -2.643) 7.065 2.994 ( 7.550 -1.837 -6.088) 9.871 2.994 ( 7.550 1.837 -6.088) 9.871 3.270 ( -15.929 -1.152 -2.751) 16.205 3.270 ( -15.928 1.152 -2.751) 16.205 4.239 ( 2.469 -3.725 2.563) 5.152 4.239 ( 2.469 3.725 2.563) 5.152 4.287 ( -1.881 -4.147 1.411) 4.767 4.287 ( -1.881 4.147 1.411) 4.767 4.983 ( 5.568 -2.502 -3.520) 7.046 4.983 ( 5.568 2.502 -3.520) 7.046 5.123 ( -7.085 -1.874 -2.295) 7.679 5.123 ( -7.085 1.874 -2.295) 7.679 6.975 ( 6.786 -4.799 4.283) 9.350 6.975 ( 6.786 4.799 4.283) 9.350 7.107 ( -4.909 -3.396 3.458) 6.899 7.107 ( -4.909 3.396 3.458) 6.899 7.631 ( -0.070 -3.410 7.714) 8.434 7.631 ( -0.070 3.410 7.714) 8.434 7.647 ( -1.407 -5.345 5.497) 7.795 7.647 ( -1.407 5.345 5.497) 7.795 9.212 ( 3.956 -6.725 -6.212) 9.974 9.212 ( 3.956 6.725 -6.212) 9.974 9.300 ( -3.897 -6.723 -5.658) 9.612 9.300 ( -3.897 6.723 -5.658) 9.612 10.134 ( 7.214 -3.922 -0.194) 8.214 10.134 ( 7.214 3.923 -0.194) 8.214 10.280 ( -5.942 -6.535 0.370) 8.841 10.280 ( -5.942 6.535 0.370) 8.841 10.556 ( 2.378 -5.173 1.066) 5.793 10.556 ( 2.378 5.173 1.066) 5.793 10.608 ( -2.380 -4.943 1.418) 5.667 10.608 ( -2.380 4.943 1.418) 5.667 10.840 ( 5.047 -6.051 -0.800) 7.920 10.840 ( 5.047 6.051 -0.800) 7.920 10.955 ( -5.199 -4.916 -0.963) 7.220 10.955 ( -5.199 4.916 -0.963) 7.220 13.053 ( 2.551 -1.887 0.909) 3.301 13.053 ( 2.551 1.887 0.909) 3.301 13.105 ( -2.121 -2.439 2.194) 3.906 13.105 ( -2.121 2.439 2.194) 3.906 13.834 ( 8.267 -3.718 0.448) 9.076 13.834 ( 8.267 3.718 0.448) 9.076 14.008 ( -7.265 -3.117 0.341) 7.913 14.008 ( -7.265 3.117 0.341) 7.913 14.958 ( 3.380 -1.350 -2.716) 4.542 14.958 ( 3.380 1.350 -2.716) 4.542 15.048 ( -4.769 -1.597 -3.977) 6.412 15.048 ( -4.769 1.597 -3.977) 6.412 18.994 ( 2.021 -5.270 0.905) 5.717 18.994 ( 2.021 5.270 0.905) 5.717 19.047 ( -2.753 -5.489 1.152) 6.248 19.047 ( -2.753 5.489 1.152) 6.248 20.656 ( 1.522 -8.715 1.106) 8.916 20.656 ( 1.522 8.715 1.106) 8.916 20.695 ( -1.940 -8.412 0.532) 8.649 20.695 ( -1.940 8.412 0.532) 8.649 22.887 ( 1.994 -3.290 -0.240) 3.855 22.887 ( 1.994 3.290 -0.240) 3.855 22.919 ( -0.970 -2.881 -0.522) 3.085 22.919 ( -0.970 2.881 -0.522) 3.085 28.314 ( 0.079 -0.970 -0.019) 0.974 28.314 ( 0.079 0.970 -0.019) 0.974 28.315 ( -0.001 -0.932 -0.071) 0.935 28.315 ( -0.001 0.932 -0.071) 0.934 32.857 ( 3.321 -14.809 0.660) 15.191 32.857 ( 3.321 14.809 0.660) 15.191 32.920 ( -2.285 -11.040 -4.560) 12.161 32.920 ( -2.285 11.040 -4.560) 12.161 34.182 ( 1.068 -1.545 2.021) 2.759 34.182 ( 1.068 1.545 2.021) 2.759 34.247 ( -4.837 -1.468 0.636) 5.095 34.247 ( -4.837 1.468 0.636) 5.095 37.858 ( 2.808 -1.736 0.256) 3.311 37.858 ( 2.808 1.736 0.256) 3.311 37.905 ( -1.456 -2.435 -1.612) 3.263 37.905 ( -1.456 2.435 -1.612) 3.263 39.396 ( 4.191 -0.232 0.830) 4.278 39.396 ( 4.191 0.232 0.830) 4.278 39.484 ( -3.761 -0.254 0.933) 3.884 39.484 ( -3.761 0.254 0.933) 3.884 =================== 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 3/29400 10.0 228.821 258.435 362.325 0.000 0.000 -0.000 3/29400 20.0 55.221 67.080 64.356 0.000 0.000 -0.000 3/29400 30.0 25.006 44.296 28.273 0.000 0.000 0.000 3/29400 40.0 15.059 34.903 17.573 0.000 0.000 0.000 3/29400 50.0 10.452 28.896 12.657 0.000 0.000 0.000 3/29400 60.0 7.905 24.727 9.917 0.000 0.000 0.000 3/29400 70.0 6.332 21.758 8.213 0.000 0.000 0.000 3/29400 80.0 5.282 19.579 7.066 0.000 0.000 0.000 3/29400 90.0 4.539 17.923 6.247 0.000 0.000 0.000 3/29400 100.0 3.988 16.619 5.632 0.000 0.000 0.000 3/29400 110.0 3.565 15.557 5.154 0.000 0.000 0.000 3/29400 120.0 3.229 14.666 4.769 0.000 0.000 0.000 3/29400 130.0 2.957 13.900 4.451 0.000 0.000 0.000 3/29400 140.0 2.731 13.228 4.183 0.000 0.000 0.000 3/29400 150.0 2.541 12.630 3.954 0.000 0.000 0.000 3/29400 160.0 2.378 12.091 3.754 0.000 0.000 0.000 3/29400 170.0 2.238 11.601 3.578 0.000 0.000 0.000 3/29400 180.0 2.115 11.152 3.421 0.000 0.000 0.000 3/29400 190.0 2.007 10.739 3.281 0.000 0.000 0.000 3/29400 200.0 1.911 10.358 3.153 0.000 0.000 0.000 3/29400 210.0 1.825 10.003 3.038 0.000 0.000 0.000 3/29400 220.0 1.748 9.673 2.932 0.000 0.000 0.000 3/29400 230.0 1.679 9.365 2.834 0.000 0.000 0.000 3/29400 240.0 1.616 9.077 2.744 0.000 0.000 0.000 3/29400 250.0 1.559 8.806 2.661 0.000 0.000 0.000 3/29400 260.0 1.507 8.552 2.583 0.000 0.000 0.000 3/29400 270.0 1.459 8.312 2.511 0.000 0.000 0.000 3/29400 280.0 1.414 8.086 2.443 0.000 0.000 0.000 3/29400 290.0 1.374 7.871 2.379 0.000 0.000 0.000 3/29400 300.0 1.336 7.669 2.319 0.000 0.000 0.000 3/29400 310.0 1.301 7.476 2.262 0.000 0.000 0.000 3/29400 320.0 1.268 7.293 2.208 0.000 0.000 0.000 3/29400 330.0 1.237 7.120 2.157 0.000 0.000 0.000 3/29400 340.0 1.208 6.954 2.109 0.000 0.000 0.000 3/29400 350.0 1.181 6.796 2.063 0.000 0.000 0.000 3/29400 360.0 1.155 6.645 2.019 0.000 0.000 0.000 3/29400 370.0 1.131 6.500 1.977 0.000 0.000 0.000 3/29400 380.0 1.108 6.362 1.937 0.000 0.000 0.000 3/29400 390.0 1.086 6.230 1.898 0.000 0.000 0.000 3/29400 400.0 1.065 6.103 1.861 0.000 0.000 0.000 3/29400 410.0 1.045 5.981 1.826 0.000 0.000 0.000 3/29400 420.0 1.026 5.863 1.792 0.000 0.000 0.000 3/29400 430.0 1.008 5.751 1.759 0.000 0.000 0.000 3/29400 440.0 0.990 5.642 1.727 0.000 0.000 0.000 3/29400 450.0 0.973 5.537 1.697 0.000 0.000 0.000 3/29400 460.0 0.957 5.437 1.668 0.000 0.000 0.000 3/29400 470.0 0.941 5.339 1.639 0.000 0.000 0.000 3/29400 480.0 0.926 5.246 1.612 0.000 0.000 0.000 3/29400 490.0 0.912 5.155 1.585 0.000 0.000 0.000 3/29400 500.0 0.898 5.067 1.559 0.000 0.000 0.000 3/29400 510.0 0.884 4.982 1.534 0.000 0.000 0.000 3/29400 520.0 0.871 4.900 1.510 0.000 0.000 0.000 3/29400 530.0 0.858 4.821 1.487 0.000 0.000 0.000 3/29400 540.0 0.846 4.744 1.464 0.000 0.000 0.000 3/29400 550.0 0.834 4.669 1.442 0.000 0.000 0.000 3/29400 560.0 0.822 4.597 1.421 0.000 0.000 0.000 3/29400 570.0 0.811 4.527 1.400 0.000 0.000 0.000 3/29400 580.0 0.800 4.458 1.380 0.000 0.000 0.000 3/29400 590.0 0.789 4.392 1.360 0.000 0.000 0.000 3/29400 600.0 0.779 4.328 1.341 0.000 0.000 0.000 3/29400 610.0 0.768 4.265 1.322 0.000 0.000 0.000 3/29400 620.0 0.758 4.205 1.304 0.000 0.000 0.000 3/29400 630.0 0.749 4.146 1.287 0.000 0.000 0.000 3/29400 640.0 0.739 4.088 1.269 0.000 0.000 0.000 3/29400 650.0 0.730 4.032 1.253 0.000 0.000 0.000 3/29400 660.0 0.721 3.977 1.236 0.000 0.000 0.000 3/29400 670.0 0.712 3.924 1.220 0.000 0.000 0.000 3/29400 680.0 0.704 3.873 1.205 0.000 0.000 0.000 3/29400 690.0 0.695 3.822 1.190 0.000 0.000 0.000 3/29400 700.0 0.687 3.773 1.175 0.000 0.000 0.000 3/29400 710.0 0.679 3.725 1.160 0.000 0.000 0.000 3/29400 720.0 0.671 3.678 1.146 0.000 0.000 0.000 3/29400 730.0 0.664 3.633 1.133 0.000 0.000 0.000 3/29400 740.0 0.656 3.588 1.119 0.000 0.000 0.000 3/29400 750.0 0.649 3.545 1.106 0.000 0.000 0.000 3/29400 760.0 0.642 3.502 1.093 0.000 0.000 0.000 3/29400 770.0 0.635 3.460 1.080 0.000 0.000 0.000 3/29400 780.0 0.628 3.420 1.068 0.000 0.000 0.000 3/29400 790.0 0.621 3.380 1.056 0.000 0.000 0.000 3/29400 800.0 0.615 3.341 1.044 0.000 0.000 0.000 3/29400 810.0 0.608 3.304 1.033 0.000 0.000 0.000 3/29400 820.0 0.602 3.266 1.021 0.000 0.000 0.000 3/29400 830.0 0.596 3.230 1.010 0.000 0.000 0.000 3/29400 840.0 0.590 3.195 1.000 0.000 0.000 0.000 3/29400 850.0 0.584 3.160 0.989 0.000 0.000 0.000 3/29400 860.0 0.578 3.126 0.979 0.000 0.000 0.000 3/29400 870.0 0.572 3.093 0.968 0.000 0.000 0.000 3/29400 880.0 0.566 3.060 0.958 0.000 0.000 0.000 3/29400 890.0 0.561 3.028 0.949 0.000 0.000 0.000 3/29400 900.0 0.555 2.997 0.939 0.000 0.000 0.000 3/29400 910.0 0.550 2.966 0.930 0.000 0.000 0.000 3/29400 920.0 0.545 2.936 0.920 0.000 0.000 0.000 3/29400 930.0 0.540 2.906 0.911 0.000 0.000 0.000 3/29400 940.0 0.535 2.877 0.902 0.000 0.000 0.000 3/29400 950.0 0.530 2.849 0.894 0.000 0.000 0.000 3/29400 960.0 0.525 2.821 0.885 0.000 0.000 0.000 3/29400 970.0 0.520 2.794 0.877 0.000 0.000 0.000 3/29400 980.0 0.515 2.767 0.868 0.000 0.000 0.000 3/29400 990.0 0.511 2.741 0.860 0.000 0.000 0.000 3/29400 1000.0 0.506 2.715 0.852 0.000 0.000 0.000 3/29400 Thermal conductivity related properties were written into "kappa-m5107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:11:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|