----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.719951450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): *1 Na 0.55837580085122 0.25000000000000 0.42817825762167 22.990 2 Na 0.44162419914877 0.75000000000000 0.57182174237834 22.990 3 Na 0.94162419914878 0.75000000000000 0.92817825762166 22.990 4 Na 0.05837580085122 0.25000000000000 0.07182174237833 22.990 *5 Na 0.08658658524243 0.25000000000000 0.82179725971939 22.990 6 Na 0.91341341475757 0.75000000000000 0.17820274028061 22.990 7 Na 0.41341341475757 0.75000000000000 0.32179725971939 22.990 8 Na 0.58658658524243 0.25000000000000 0.67820274028061 22.990 *9 Na 0.25588195746324 0.25000000000000 0.23615204357260 22.990 10 Na 0.74411804253676 0.75000000000000 0.76384795642740 22.990 11 Na 0.24411804253676 0.75000000000000 0.73615204357260 22.990 12 Na 0.75588195746324 0.25000000000000 0.26384795642740 22.990 *13 K 0.30170113861297 0.25000000000000 0.94348196443345 39.098 14 K 0.69829886138703 0.75000000000000 0.05651803556655 39.098 15 K 0.19829886138703 0.75000000000000 0.44348196443345 39.098 16 K 0.80170113861297 0.25000000000000 0.55651803556655 39.098 *17 K 0.50820277112891 0.25000000000000 0.14070708439470 39.098 18 K 0.49179722887109 0.75000000000000 0.85929291560530 39.098 19 K 0.99179722887109 0.75000000000000 0.64070708439470 39.098 20 K 0.00820277112891 0.25000000000000 0.35929291560530 39.098 *21 Si 0.29764210126214 0.25000000000000 0.58790885018966 28.085 22 Si 0.70235789873786 0.75000000000000 0.41209114981034 28.085 23 Si 0.20235789873786 0.75000000000000 0.08790885018966 28.085 24 Si 0.79764210126214 0.25000000000000 0.91209114981034 28.085 *25 P 0.14914889186086 0.25000000000000 0.61021835486269 30.974 26 P 0.85085110813914 0.75000000000000 0.38978164513731 30.974 27 P 0.35085110813914 0.75000000000000 0.11021835486269 30.974 28 P 0.64914889186086 0.25000000000000 0.88978164513731 30.974 *29 P 0.35791729309078 0.25000000000000 0.43507514803636 30.974 30 P 0.64208270690922 0.75000000000000 0.56492485196364 30.974 31 P 0.14208270690922 0.75000000000000 0.93507514803636 30.974 32 P 0.85791729309078 0.25000000000000 0.06492485196364 30.974 *33 P 0.39016307390874 0.25000000000000 0.71763640516206 30.974 34 P 0.60983692609126 0.75000000000000 0.28236359483794 30.974 35 P 0.10983692609126 0.75000000000000 0.21763640516206 30.974 36 P 0.89016307390874 0.25000000000000 0.78236359483794 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.719951450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): *1 Na 0.55837580085122 0.25000000000000 0.42817825762167 22.990 > 1 2 Na 0.44162419914877 0.75000000000000 0.57182174237834 22.990 > 2 3 Na 0.94162419914878 0.75000000000000 0.92817825762166 22.990 > 3 4 Na 0.05837580085122 0.25000000000000 0.07182174237833 22.990 > 4 *5 Na 0.08658658524243 0.25000000000000 0.82179725971939 22.990 > 5 6 Na 0.91341341475757 0.75000000000000 0.17820274028061 22.990 > 6 7 Na 0.41341341475757 0.75000000000000 0.32179725971939 22.990 > 7 8 Na 0.58658658524243 0.25000000000000 0.67820274028061 22.990 > 8 *9 Na 0.25588195746324 0.25000000000000 0.23615204357260 22.990 > 9 10 Na 0.74411804253676 0.75000000000000 0.76384795642740 22.990 > 10 11 Na 0.24411804253676 0.75000000000000 0.73615204357260 22.990 > 11 12 Na 0.75588195746324 0.25000000000000 0.26384795642740 22.990 > 12 *13 K 0.30170113861297 0.25000000000000 0.94348196443345 39.098 > 13 14 K 0.69829886138703 0.75000000000000 0.05651803556655 39.098 > 14 15 K 0.19829886138703 0.75000000000000 0.44348196443345 39.098 > 15 16 K 0.80170113861297 0.25000000000000 0.55651803556655 39.098 > 16 *17 K 0.50820277112891 0.25000000000000 0.14070708439470 39.098 > 17 18 K 0.49179722887109 0.75000000000000 0.85929291560530 39.098 > 18 19 K 0.99179722887109 0.75000000000000 0.64070708439470 39.098 > 19 20 K 0.00820277112891 0.25000000000000 0.35929291560530 39.098 > 20 *21 Si 0.29764210126214 0.25000000000000 0.58790885018966 28.085 > 21 22 Si 0.70235789873786 0.75000000000000 0.41209114981034 28.085 > 22 23 Si 0.20235789873786 0.75000000000000 0.08790885018966 28.085 > 23 24 Si 0.79764210126214 0.25000000000000 0.91209114981034 28.085 > 24 *25 P 0.14914889186086 0.25000000000000 0.61021835486269 30.974 > 25 26 P 0.85085110813914 0.75000000000000 0.38978164513731 30.974 > 26 27 P 0.35085110813914 0.75000000000000 0.11021835486269 30.974 > 27 28 P 0.64914889186086 0.25000000000000 0.88978164513731 30.974 > 28 *29 P 0.35791729309078 0.25000000000000 0.43507514803636 30.974 > 29 30 P 0.64208270690922 0.75000000000000 0.56492485196364 30.974 > 30 31 P 0.14208270690922 0.75000000000000 0.93507514803636 30.974 > 31 32 P 0.85791729309078 0.25000000000000 0.06492485196364 30.974 > 32 *33 P 0.39016307390874 0.25000000000000 0.71763640516206 30.974 > 33 34 P 0.60983692609126 0.75000000000000 0.28236359483794 30.974 > 34 35 P 0.10983692609126 0.75000000000000 0.21763640516206 30.974 > 35 36 P 0.89016307390874 0.25000000000000 0.78236359483794 30.974 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.159854350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): *1 Na 0.55837580085122 0.08333333333333 0.42817825762167 22.990 > 1 2 Na 0.55837580085122 0.41666666666667 0.42817825762167 22.990 > 1 3 Na 0.55837580085122 0.75000000000000 0.42817825762167 22.990 > 1 4 Na 0.44162419914877 0.25000000000000 0.57182174237834 22.990 > 2 5 Na 0.44162419914877 0.58333333333333 0.57182174237834 22.990 > 2 6 Na 0.44162419914877 0.91666666666667 0.57182174237834 22.990 > 2 7 Na 0.94162419914878 0.25000000000000 0.92817825762166 22.990 > 3 8 Na 0.94162419914878 0.58333333333333 0.92817825762166 22.990 > 3 9 Na 0.94162419914878 0.91666666666667 0.92817825762166 22.990 > 3 10 Na 0.05837580085122 0.08333333333333 0.07182174237833 22.990 > 4 11 Na 0.05837580085122 0.41666666666667 0.07182174237833 22.990 > 4 12 Na 0.05837580085122 0.75000000000000 0.07182174237833 22.990 > 4 *13 Na 0.08658658524243 0.08333333333333 0.82179725971939 22.990 > 5 14 Na 0.08658658524243 0.41666666666667 0.82179725971939 22.990 > 5 15 Na 0.08658658524243 0.75000000000000 0.82179725971939 22.990 > 5 16 Na 0.91341341475757 0.25000000000000 0.17820274028061 22.990 > 6 17 Na 0.91341341475757 0.58333333333333 0.17820274028061 22.990 > 6 18 Na 0.91341341475757 0.91666666666667 0.17820274028061 22.990 > 6 19 Na 0.41341341475757 0.25000000000000 0.32179725971939 22.990 > 7 20 Na 0.41341341475757 0.58333333333333 0.32179725971939 22.990 > 7 21 Na 0.41341341475757 0.91666666666667 0.32179725971939 22.990 > 7 22 Na 0.58658658524243 0.08333333333333 0.67820274028061 22.990 > 8 23 Na 0.58658658524243 0.41666666666667 0.67820274028061 22.990 > 8 24 Na 0.58658658524243 0.75000000000000 0.67820274028061 22.990 > 8 *25 Na 0.25588195746324 0.08333333333333 0.23615204357260 22.990 > 9 26 Na 0.25588195746324 0.41666666666667 0.23615204357260 22.990 > 9 27 Na 0.25588195746324 0.75000000000000 0.23615204357260 22.990 > 9 28 Na 0.74411804253676 0.25000000000000 0.76384795642740 22.990 > 10 29 Na 0.74411804253676 0.58333333333333 0.76384795642740 22.990 > 10 30 Na 0.74411804253676 0.91666666666667 0.76384795642740 22.990 > 10 31 Na 0.24411804253676 0.25000000000000 0.73615204357260 22.990 > 11 32 Na 0.24411804253676 0.58333333333333 0.73615204357260 22.990 > 11 33 Na 0.24411804253676 0.91666666666667 0.73615204357260 22.990 > 11 34 Na 0.75588195746324 0.08333333333333 0.26384795642740 22.990 > 12 35 Na 0.75588195746324 0.41666666666667 0.26384795642740 22.990 > 12 36 Na 0.75588195746324 0.75000000000000 0.26384795642740 22.990 > 12 *37 K 0.30170113861297 0.08333333333333 0.94348196443345 39.098 > 13 38 K 0.30170113861297 0.41666666666667 0.94348196443345 39.098 > 13 39 K 0.30170113861297 0.75000000000000 0.94348196443345 39.098 > 13 40 K 0.69829886138703 0.25000000000000 0.05651803556655 39.098 > 14 41 K 0.69829886138703 0.58333333333333 0.05651803556655 39.098 > 14 42 K 0.69829886138703 0.91666666666667 0.05651803556655 39.098 > 14 43 K 0.19829886138703 0.25000000000000 0.44348196443345 39.098 > 15 44 K 0.19829886138703 0.58333333333333 0.44348196443345 39.098 > 15 45 K 0.19829886138703 0.91666666666667 0.44348196443345 39.098 > 15 46 K 0.80170113861297 0.08333333333333 0.55651803556655 39.098 > 16 47 K 0.80170113861297 0.41666666666667 0.55651803556655 39.098 > 16 48 K 0.80170113861297 0.75000000000000 0.55651803556655 39.098 > 16 *49 K 0.50820277112891 0.08333333333333 0.14070708439470 39.098 > 17 50 K 0.50820277112891 0.41666666666667 0.14070708439470 39.098 > 17 51 K 0.50820277112891 0.75000000000000 0.14070708439470 39.098 > 17 52 K 0.49179722887109 0.25000000000000 0.85929291560530 39.098 > 18 53 K 0.49179722887109 0.58333333333333 0.85929291560530 39.098 > 18 54 K 0.49179722887109 0.91666666666667 0.85929291560530 39.098 > 18 55 K 0.99179722887109 0.25000000000000 0.64070708439470 39.098 > 19 56 K 0.99179722887109 0.58333333333333 0.64070708439470 39.098 > 19 57 K 0.99179722887109 0.91666666666667 0.64070708439470 39.098 > 19 58 K 0.00820277112891 0.08333333333333 0.35929291560530 39.098 > 20 59 K 0.00820277112891 0.41666666666667 0.35929291560530 39.098 > 20 60 K 0.00820277112891 0.75000000000000 0.35929291560530 39.098 > 20 *61 Si 0.29764210126214 0.08333333333333 0.58790885018966 28.085 > 21 62 Si 0.29764210126214 0.41666666666667 0.58790885018966 28.085 > 21 63 Si 0.29764210126214 0.75000000000000 0.58790885018966 28.085 > 21 64 Si 0.70235789873786 0.25000000000000 0.41209114981034 28.085 > 22 65 Si 0.70235789873786 0.58333333333333 0.41209114981034 28.085 > 22 66 Si 0.70235789873786 0.91666666666667 0.41209114981034 28.085 > 22 67 Si 0.20235789873786 0.25000000000000 0.08790885018966 28.085 > 23 68 Si 0.20235789873786 0.58333333333333 0.08790885018966 28.085 > 23 69 Si 0.20235789873786 0.91666666666667 0.08790885018966 28.085 > 23 70 Si 0.79764210126214 0.08333333333333 0.91209114981034 28.085 > 24 71 Si 0.79764210126214 0.41666666666667 0.91209114981034 28.085 > 24 72 Si 0.79764210126214 0.75000000000000 0.91209114981034 28.085 > 24 *73 P 0.14914889186086 0.08333333333333 0.61021835486269 30.974 > 25 74 P 0.14914889186086 0.41666666666667 0.61021835486269 30.974 > 25 75 P 0.14914889186086 0.75000000000000 0.61021835486269 30.974 > 25 76 P 0.85085110813914 0.25000000000000 0.38978164513731 30.974 > 26 77 P 0.85085110813914 0.58333333333333 0.38978164513731 30.974 > 26 78 P 0.85085110813914 0.91666666666667 0.38978164513731 30.974 > 26 79 P 0.35085110813914 0.25000000000000 0.11021835486269 30.974 > 27 80 P 0.35085110813914 0.58333333333333 0.11021835486269 30.974 > 27 81 P 0.35085110813914 0.91666666666667 0.11021835486269 30.974 > 27 82 P 0.64914889186086 0.08333333333333 0.88978164513731 30.974 > 28 83 P 0.64914889186086 0.41666666666667 0.88978164513731 30.974 > 28 84 P 0.64914889186086 0.75000000000000 0.88978164513731 30.974 > 28 *85 P 0.35791729309078 0.08333333333333 0.43507514803636 30.974 > 29 86 P 0.35791729309078 0.41666666666667 0.43507514803636 30.974 > 29 87 P 0.35791729309078 0.75000000000000 0.43507514803636 30.974 > 29 88 P 0.64208270690922 0.25000000000000 0.56492485196364 30.974 > 30 89 P 0.64208270690922 0.58333333333333 0.56492485196364 30.974 > 30 90 P 0.64208270690922 0.91666666666667 0.56492485196364 30.974 > 30 91 P 0.14208270690922 0.25000000000000 0.93507514803636 30.974 > 31 92 P 0.14208270690922 0.58333333333333 0.93507514803636 30.974 > 31 93 P 0.14208270690922 0.91666666666667 0.93507514803636 30.974 > 31 94 P 0.85791729309078 0.08333333333333 0.06492485196364 30.974 > 32 95 P 0.85791729309078 0.41666666666667 0.06492485196364 30.974 > 32 96 P 0.85791729309078 0.75000000000000 0.06492485196364 30.974 > 32 *97 P 0.39016307390874 0.08333333333333 0.71763640516206 30.974 > 33 98 P 0.39016307390874 0.41666666666667 0.71763640516206 30.974 > 33 99 P 0.39016307390874 0.75000000000000 0.71763640516206 30.974 > 33 100 P 0.60983692609126 0.25000000000000 0.28236359483794 30.974 > 34 101 P 0.60983692609126 0.58333333333333 0.28236359483794 30.974 > 34 102 P 0.60983692609126 0.91666666666667 0.28236359483794 30.974 > 34 103 P 0.10983692609126 0.25000000000000 0.21763640516206 30.974 > 35 104 P 0.10983692609126 0.58333333333333 0.21763640516206 30.974 > 35 105 P 0.10983692609126 0.91666666666667 0.21763640516206 30.974 > 35 106 P 0.89016307390874 0.08333333333333 0.78236359483794 30.974 > 36 107 P 0.89016307390874 0.41666666666667 0.78236359483794 30.974 > 36 108 P 0.89016307390874 0.75000000000000 0.78236359483794 30.974 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6716220 0.0000000 0.0000000 0.0000000 4.7243964 0.0000000 0.0000000 0.0000000 6.9106557 -------------------------- Born effective charges -------------------------- 1 Na 1.0719145 0.0000000 -0.1166183 0.0000000 1.3289796 0.0000000 -0.2016575 0.0000000 0.4786471 2 Na 1.0719145 0.0000000 -0.1166183 0.0000000 1.3289796 0.0000000 -0.2016575 0.0000000 0.4786471 3 Na 1.0719145 0.0000000 0.1166183 0.0000000 1.3289796 0.0000000 0.2016575 0.0000000 0.4786471 4 Na 1.0719145 0.0000000 0.1166183 0.0000000 1.3289796 0.0000000 0.2016575 0.0000000 0.4786471 5 Na 1.2209222 0.0000000 -0.1476926 0.0000000 0.9787647 0.0000000 -0.0948234 0.0000000 1.1210535 6 Na 1.2209222 0.0000000 -0.1476926 0.0000000 0.9787647 0.0000000 -0.0948234 0.0000000 1.1210535 7 Na 1.2209222 0.0000000 0.1476926 0.0000000 0.9787647 0.0000000 0.0948234 0.0000000 1.1210535 8 Na 1.2209222 0.0000000 0.1476926 0.0000000 0.9787647 0.0000000 0.0948234 0.0000000 1.1210535 9 Na 0.5974582 0.0000000 0.2195363 0.0000000 1.3480679 0.0000000 0.3705184 0.0000000 1.1166692 10 Na 0.5974582 0.0000000 0.2195363 0.0000000 1.3480679 0.0000000 0.3705184 0.0000000 1.1166692 11 Na 0.5974582 0.0000000 -0.2195363 0.0000000 1.3480679 0.0000000 -0.3705184 0.0000000 1.1166692 12 Na 0.5974582 0.0000000 -0.2195363 0.0000000 1.3480679 0.0000000 -0.3705184 0.0000000 1.1166692 13 K 0.6152782 0.0000000 -0.1957950 0.0000000 1.1041949 0.0000000 -0.1817701 0.0000000 1.0518676 14 K 0.6152782 0.0000000 -0.1957950 0.0000000 1.1041949 0.0000000 -0.1817701 0.0000000 1.0518676 15 K 0.6152782 0.0000000 0.1957950 0.0000000 1.1041949 0.0000000 0.1817701 0.0000000 1.0518676 16 K 0.6152782 0.0000000 0.1957950 0.0000000 1.1041949 0.0000000 0.1817701 0.0000000 1.0518676 17 K 1.6737414 0.0000000 0.1110418 0.0000000 1.2047003 0.0000000 0.1484976 0.0000000 1.2808016 18 K 1.6737414 0.0000000 0.1110418 0.0000000 1.2047003 0.0000000 0.1484976 0.0000000 1.2808016 19 K 1.6737414 0.0000000 -0.1110418 0.0000000 1.2047003 0.0000000 -0.1484976 0.0000000 1.2808016 20 K 1.6737414 0.0000000 -0.1110418 0.0000000 1.2047003 0.0000000 -0.1484976 0.0000000 1.2808016 21 Si 2.4016731 0.0000000 -0.1457498 0.0000000 -1.1490439 0.0000000 -0.7667547 0.0000000 2.1821062 22 Si 2.4016731 0.0000000 -0.1457498 0.0000000 -1.1490439 0.0000000 -0.7667547 0.0000000 2.1821062 23 Si 2.4016731 0.0000000 0.1457498 0.0000000 -1.1490439 0.0000000 0.7667547 0.0000000 2.1821062 24 Si 2.4016731 0.0000000 0.1457498 0.0000000 -1.1490439 0.0000000 0.7667547 0.0000000 2.1821062 25 P -3.5652654 0.0000000 0.2857214 0.0000000 -1.5146736 0.0000000 0.5412539 0.0000000 -1.8277010 26 P -3.5652654 0.0000000 0.2857214 0.0000000 -1.5146736 0.0000000 0.5412539 0.0000000 -1.8277010 27 P -3.5652654 0.0000000 -0.2857214 0.0000000 -1.5146736 0.0000000 -0.5412539 0.0000000 -1.8277010 28 P -3.5652654 0.0000000 -0.2857214 0.0000000 -1.5146736 0.0000000 -0.5412539 0.0000000 -1.8277010 29 P -1.5923300 0.0000000 0.6509510 0.0000000 -1.6130304 0.0000000 0.7496034 0.0000000 -2.8608347 30 P -1.5923300 0.0000000 0.6509510 0.0000000 -1.6130304 0.0000000 0.7496034 0.0000000 -2.8608347 31 P -1.5923300 0.0000000 -0.6509510 0.0000000 -1.6130304 0.0000000 -0.7496034 0.0000000 -2.8608347 32 P -1.5923300 0.0000000 -0.6509510 0.0000000 -1.6130304 0.0000000 -0.7496034 0.0000000 -2.8608347 33 P -2.4233922 0.0000000 -0.8334430 0.0000000 -1.6879594 0.0000000 -0.3966904 0.0000000 -2.5426096 34 P -2.4233922 0.0000000 -0.8334430 0.0000000 -1.6879594 0.0000000 -0.3966904 0.0000000 -2.5426096 35 P -2.4233922 0.0000000 0.8334430 0.0000000 -1.6879594 0.0000000 0.3966904 0.0000000 -2.5426096 36 P -2.4233922 0.0000000 0.8334430 0.0000000 -1.6879594 0.0000000 0.3966904 0.0000000 -2.5426096 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 133 eigenvectors found. (1) Complementary block size: 33 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 15), data: (648, 33) @ (33, 15) |-- (148, 133), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.638 Solver_block: 200 / 560 - Time: 0.551 Solver_block: 300 / 560 - Time: 0.549 Solver_block: 400 / 560 - Time: 0.553 Solver_block: 500 / 560 - Time: 0.552 Solver_block: 560 / 560 - Time: 0.387 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.318 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 133 eigenvectors found. (1) Complementary block size: 33 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 15), data: (648, 33) @ (33, 15) |-- (148, 133), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:19:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:19:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.719951450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): 1 Na 0.55837580085122 0.25000000000000 0.42817825762167 22.990 2 Na 0.44162419914877 0.75000000000000 0.57182174237834 22.990 3 Na 0.94162419914878 0.75000000000000 0.92817825762166 22.990 4 Na 0.05837580085122 0.25000000000000 0.07182174237833 22.990 5 Na 0.08658658524243 0.25000000000000 0.82179725971939 22.990 6 Na 0.91341341475757 0.75000000000000 0.17820274028061 22.990 7 Na 0.41341341475757 0.75000000000000 0.32179725971939 22.990 8 Na 0.58658658524243 0.25000000000000 0.67820274028061 22.990 9 Na 0.25588195746324 0.25000000000000 0.23615204357260 22.990 10 Na 0.74411804253676 0.75000000000000 0.76384795642740 22.990 11 Na 0.24411804253676 0.75000000000000 0.73615204357260 22.990 12 Na 0.75588195746324 0.25000000000000 0.26384795642740 22.990 13 K 0.30170113861297 0.25000000000000 0.94348196443345 39.098 14 K 0.69829886138703 0.75000000000000 0.05651803556655 39.098 15 K 0.19829886138703 0.75000000000000 0.44348196443345 39.098 16 K 0.80170113861297 0.25000000000000 0.55651803556655 39.098 17 K 0.50820277112891 0.25000000000000 0.14070708439470 39.098 18 K 0.49179722887109 0.75000000000000 0.85929291560530 39.098 19 K 0.99179722887109 0.75000000000000 0.64070708439470 39.098 20 K 0.00820277112891 0.25000000000000 0.35929291560530 39.098 21 Si 0.29764210126214 0.25000000000000 0.58790885018966 28.085 22 Si 0.70235789873786 0.75000000000000 0.41209114981034 28.085 23 Si 0.20235789873786 0.75000000000000 0.08790885018966 28.085 24 Si 0.79764210126214 0.25000000000000 0.91209114981034 28.085 25 P 0.14914889186086 0.25000000000000 0.61021835486269 30.974 26 P 0.85085110813914 0.75000000000000 0.38978164513731 30.974 27 P 0.35085110813914 0.75000000000000 0.11021835486269 30.974 28 P 0.64914889186086 0.25000000000000 0.88978164513731 30.974 29 P 0.35791729309078 0.25000000000000 0.43507514803636 30.974 30 P 0.64208270690922 0.75000000000000 0.56492485196364 30.974 31 P 0.14208270690922 0.75000000000000 0.93507514803636 30.974 32 P 0.85791729309078 0.25000000000000 0.06492485196364 30.974 33 P 0.39016307390874 0.25000000000000 0.71763640516206 30.974 34 P 0.60983692609126 0.75000000000000 0.28236359483794 30.974 35 P 0.10983692609126 0.75000000000000 0.21763640516206 30.974 36 P 0.89016307390874 0.25000000000000 0.78236359483794 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.159854350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): 1 Na 0.55837580085122 0.08333333333333 0.42817825762167 22.990 > 1 2 Na 0.55837580085122 0.41666666666667 0.42817825762167 22.990 > 1 3 Na 0.55837580085122 0.75000000000000 0.42817825762167 22.990 > 1 4 Na 0.44162419914877 0.25000000000000 0.57182174237834 22.990 > 4 5 Na 0.44162419914877 0.58333333333333 0.57182174237834 22.990 > 4 6 Na 0.44162419914877 0.91666666666667 0.57182174237834 22.990 > 4 7 Na 0.94162419914878 0.25000000000000 0.92817825762166 22.990 > 7 8 Na 0.94162419914878 0.58333333333333 0.92817825762166 22.990 > 7 9 Na 0.94162419914878 0.91666666666667 0.92817825762166 22.990 > 7 10 Na 0.05837580085122 0.08333333333333 0.07182174237833 22.990 > 10 11 Na 0.05837580085122 0.41666666666667 0.07182174237833 22.990 > 10 12 Na 0.05837580085122 0.75000000000000 0.07182174237833 22.990 > 10 13 Na 0.08658658524243 0.08333333333333 0.82179725971939 22.990 > 13 14 Na 0.08658658524243 0.41666666666667 0.82179725971939 22.990 > 13 15 Na 0.08658658524243 0.75000000000000 0.82179725971939 22.990 > 13 16 Na 0.91341341475757 0.25000000000000 0.17820274028061 22.990 > 16 17 Na 0.91341341475757 0.58333333333333 0.17820274028061 22.990 > 16 18 Na 0.91341341475757 0.91666666666667 0.17820274028061 22.990 > 16 19 Na 0.41341341475757 0.25000000000000 0.32179725971939 22.990 > 19 20 Na 0.41341341475757 0.58333333333333 0.32179725971939 22.990 > 19 21 Na 0.41341341475757 0.91666666666667 0.32179725971939 22.990 > 19 22 Na 0.58658658524243 0.08333333333333 0.67820274028061 22.990 > 22 23 Na 0.58658658524243 0.41666666666667 0.67820274028061 22.990 > 22 24 Na 0.58658658524243 0.75000000000000 0.67820274028061 22.990 > 22 25 Na 0.25588195746324 0.08333333333333 0.23615204357260 22.990 > 25 26 Na 0.25588195746324 0.41666666666667 0.23615204357260 22.990 > 25 27 Na 0.25588195746324 0.75000000000000 0.23615204357260 22.990 > 25 28 Na 0.74411804253676 0.25000000000000 0.76384795642740 22.990 > 28 29 Na 0.74411804253676 0.58333333333333 0.76384795642740 22.990 > 28 30 Na 0.74411804253676 0.91666666666667 0.76384795642740 22.990 > 28 31 Na 0.24411804253676 0.25000000000000 0.73615204357260 22.990 > 31 32 Na 0.24411804253676 0.58333333333333 0.73615204357260 22.990 > 31 33 Na 0.24411804253676 0.91666666666667 0.73615204357260 22.990 > 31 34 Na 0.75588195746324 0.08333333333333 0.26384795642740 22.990 > 34 35 Na 0.75588195746324 0.41666666666667 0.26384795642740 22.990 > 34 36 Na 0.75588195746324 0.75000000000000 0.26384795642740 22.990 > 34 37 K 0.30170113861297 0.08333333333333 0.94348196443345 39.098 > 37 38 K 0.30170113861297 0.41666666666667 0.94348196443345 39.098 > 37 39 K 0.30170113861297 0.75000000000000 0.94348196443345 39.098 > 37 40 K 0.69829886138703 0.25000000000000 0.05651803556655 39.098 > 40 41 K 0.69829886138703 0.58333333333333 0.05651803556655 39.098 > 40 42 K 0.69829886138703 0.91666666666667 0.05651803556655 39.098 > 40 43 K 0.19829886138703 0.25000000000000 0.44348196443345 39.098 > 43 44 K 0.19829886138703 0.58333333333333 0.44348196443345 39.098 > 43 45 K 0.19829886138703 0.91666666666667 0.44348196443345 39.098 > 43 46 K 0.80170113861297 0.08333333333333 0.55651803556655 39.098 > 46 47 K 0.80170113861297 0.41666666666667 0.55651803556655 39.098 > 46 48 K 0.80170113861297 0.75000000000000 0.55651803556655 39.098 > 46 49 K 0.50820277112891 0.08333333333333 0.14070708439470 39.098 > 49 50 K 0.50820277112891 0.41666666666667 0.14070708439470 39.098 > 49 51 K 0.50820277112891 0.75000000000000 0.14070708439470 39.098 > 49 52 K 0.49179722887109 0.25000000000000 0.85929291560530 39.098 > 52 53 K 0.49179722887109 0.58333333333333 0.85929291560530 39.098 > 52 54 K 0.49179722887109 0.91666666666667 0.85929291560530 39.098 > 52 55 K 0.99179722887109 0.25000000000000 0.64070708439470 39.098 > 55 56 K 0.99179722887109 0.58333333333333 0.64070708439470 39.098 > 55 57 K 0.99179722887109 0.91666666666667 0.64070708439470 39.098 > 55 58 K 0.00820277112891 0.08333333333333 0.35929291560530 39.098 > 58 59 K 0.00820277112891 0.41666666666667 0.35929291560530 39.098 > 58 60 K 0.00820277112891 0.75000000000000 0.35929291560530 39.098 > 58 61 Si 0.29764210126214 0.08333333333333 0.58790885018966 28.085 > 61 62 Si 0.29764210126214 0.41666666666667 0.58790885018966 28.085 > 61 63 Si 0.29764210126214 0.75000000000000 0.58790885018966 28.085 > 61 64 Si 0.70235789873786 0.25000000000000 0.41209114981034 28.085 > 64 65 Si 0.70235789873786 0.58333333333333 0.41209114981034 28.085 > 64 66 Si 0.70235789873786 0.91666666666667 0.41209114981034 28.085 > 64 67 Si 0.20235789873786 0.25000000000000 0.08790885018966 28.085 > 67 68 Si 0.20235789873786 0.58333333333333 0.08790885018966 28.085 > 67 69 Si 0.20235789873786 0.91666666666667 0.08790885018966 28.085 > 67 70 Si 0.79764210126214 0.08333333333333 0.91209114981034 28.085 > 70 71 Si 0.79764210126214 0.41666666666667 0.91209114981034 28.085 > 70 72 Si 0.79764210126214 0.75000000000000 0.91209114981034 28.085 > 70 73 P 0.14914889186086 0.08333333333333 0.61021835486269 30.974 > 73 74 P 0.14914889186086 0.41666666666667 0.61021835486269 30.974 > 73 75 P 0.14914889186086 0.75000000000000 0.61021835486269 30.974 > 73 76 P 0.85085110813914 0.25000000000000 0.38978164513731 30.974 > 76 77 P 0.85085110813914 0.58333333333333 0.38978164513731 30.974 > 76 78 P 0.85085110813914 0.91666666666667 0.38978164513731 30.974 > 76 79 P 0.35085110813914 0.25000000000000 0.11021835486269 30.974 > 79 80 P 0.35085110813914 0.58333333333333 0.11021835486269 30.974 > 79 81 P 0.35085110813914 0.91666666666667 0.11021835486269 30.974 > 79 82 P 0.64914889186086 0.08333333333333 0.88978164513731 30.974 > 82 83 P 0.64914889186086 0.41666666666667 0.88978164513731 30.974 > 82 84 P 0.64914889186086 0.75000000000000 0.88978164513731 30.974 > 82 85 P 0.35791729309078 0.08333333333333 0.43507514803636 30.974 > 85 86 P 0.35791729309078 0.41666666666667 0.43507514803636 30.974 > 85 87 P 0.35791729309078 0.75000000000000 0.43507514803636 30.974 > 85 88 P 0.64208270690922 0.25000000000000 0.56492485196364 30.974 > 88 89 P 0.64208270690922 0.58333333333333 0.56492485196364 30.974 > 88 90 P 0.64208270690922 0.91666666666667 0.56492485196364 30.974 > 88 91 P 0.14208270690922 0.25000000000000 0.93507514803636 30.974 > 91 92 P 0.14208270690922 0.58333333333333 0.93507514803636 30.974 > 91 93 P 0.14208270690922 0.91666666666667 0.93507514803636 30.974 > 91 94 P 0.85791729309078 0.08333333333333 0.06492485196364 30.974 > 94 95 P 0.85791729309078 0.41666666666667 0.06492485196364 30.974 > 94 96 P 0.85791729309078 0.75000000000000 0.06492485196364 30.974 > 94 97 P 0.39016307390874 0.08333333333333 0.71763640516206 30.974 > 97 98 P 0.39016307390874 0.41666666666667 0.71763640516206 30.974 > 97 99 P 0.39016307390874 0.75000000000000 0.71763640516206 30.974 > 97 100 P 0.60983692609126 0.25000000000000 0.28236359483794 30.974 > 100 101 P 0.60983692609126 0.58333333333333 0.28236359483794 30.974 > 100 102 P 0.60983692609126 0.91666666666667 0.28236359483794 30.974 > 100 103 P 0.10983692609126 0.25000000000000 0.21763640516206 30.974 > 103 104 P 0.10983692609126 0.58333333333333 0.21763640516206 30.974 > 103 105 P 0.10983692609126 0.91666666666667 0.21763640516206 30.974 > 103 106 P 0.89016307390874 0.08333333333333 0.78236359483794 30.974 > 106 107 P 0.89016307390874 0.41666666666667 0.78236359483794 30.974 > 106 108 P 0.89016307390874 0.75000000000000 0.78236359483794 30.974 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6716220 0.0000000 0.0000000 0.0000000 4.7243964 0.0000000 0.0000000 0.0000000 6.9106557 -------------------------- Born effective charges -------------------------- 1 Na 1.0719145 0.0000000 -0.1166183 0.0000000 1.3289796 0.0000000 -0.2016575 0.0000000 0.4786471 2 Na 1.0719145 0.0000000 -0.1166183 0.0000000 1.3289796 0.0000000 -0.2016575 0.0000000 0.4786471 3 Na 1.0719145 0.0000000 0.1166183 0.0000000 1.3289796 0.0000000 0.2016575 0.0000000 0.4786471 4 Na 1.0719145 0.0000000 0.1166183 0.0000000 1.3289796 0.0000000 0.2016575 0.0000000 0.4786471 5 Na 1.2209222 0.0000000 -0.1476926 0.0000000 0.9787647 0.0000000 -0.0948234 0.0000000 1.1210535 6 Na 1.2209222 0.0000000 -0.1476926 0.0000000 0.9787647 0.0000000 -0.0948234 0.0000000 1.1210535 7 Na 1.2209222 0.0000000 0.1476926 0.0000000 0.9787647 0.0000000 0.0948234 0.0000000 1.1210535 8 Na 1.2209222 0.0000000 0.1476926 0.0000000 0.9787647 0.0000000 0.0948234 0.0000000 1.1210535 9 Na 0.5974582 0.0000000 0.2195363 0.0000000 1.3480679 0.0000000 0.3705184 0.0000000 1.1166692 10 Na 0.5974582 0.0000000 0.2195363 0.0000000 1.3480679 0.0000000 0.3705184 0.0000000 1.1166692 11 Na 0.5974582 0.0000000 -0.2195363 0.0000000 1.3480679 0.0000000 -0.3705184 0.0000000 1.1166692 12 Na 0.5974582 0.0000000 -0.2195363 0.0000000 1.3480679 0.0000000 -0.3705184 0.0000000 1.1166692 13 K 0.6152782 0.0000000 -0.1957950 0.0000000 1.1041949 0.0000000 -0.1817701 0.0000000 1.0518676 14 K 0.6152782 0.0000000 -0.1957950 0.0000000 1.1041949 0.0000000 -0.1817701 0.0000000 1.0518676 15 K 0.6152782 0.0000000 0.1957950 0.0000000 1.1041949 0.0000000 0.1817701 0.0000000 1.0518676 16 K 0.6152782 0.0000000 0.1957950 0.0000000 1.1041949 0.0000000 0.1817701 0.0000000 1.0518676 17 K 1.6737414 0.0000000 0.1110418 0.0000000 1.2047003 0.0000000 0.1484976 0.0000000 1.2808016 18 K 1.6737414 0.0000000 0.1110418 0.0000000 1.2047003 0.0000000 0.1484976 0.0000000 1.2808016 19 K 1.6737414 0.0000000 -0.1110418 0.0000000 1.2047003 0.0000000 -0.1484976 0.0000000 1.2808016 20 K 1.6737414 0.0000000 -0.1110418 0.0000000 1.2047003 0.0000000 -0.1484976 0.0000000 1.2808016 21 Si 2.4016731 0.0000000 -0.1457498 0.0000000 -1.1490439 0.0000000 -0.7667547 0.0000000 2.1821062 22 Si 2.4016731 0.0000000 -0.1457498 0.0000000 -1.1490439 0.0000000 -0.7667547 0.0000000 2.1821062 23 Si 2.4016731 0.0000000 0.1457498 0.0000000 -1.1490439 0.0000000 0.7667547 0.0000000 2.1821062 24 Si 2.4016731 0.0000000 0.1457498 0.0000000 -1.1490439 0.0000000 0.7667547 0.0000000 2.1821062 25 P -3.5652654 0.0000000 0.2857214 0.0000000 -1.5146736 0.0000000 0.5412539 0.0000000 -1.8277010 26 P -3.5652654 0.0000000 0.2857214 0.0000000 -1.5146736 0.0000000 0.5412539 0.0000000 -1.8277010 27 P -3.5652654 0.0000000 -0.2857214 0.0000000 -1.5146736 0.0000000 -0.5412539 0.0000000 -1.8277010 28 P -3.5652654 0.0000000 -0.2857214 0.0000000 -1.5146736 0.0000000 -0.5412539 0.0000000 -1.8277010 29 P -1.5923300 0.0000000 0.6509510 0.0000000 -1.6130304 0.0000000 0.7496034 0.0000000 -2.8608347 30 P -1.5923300 0.0000000 0.6509510 0.0000000 -1.6130304 0.0000000 0.7496034 0.0000000 -2.8608347 31 P -1.5923300 0.0000000 -0.6509510 0.0000000 -1.6130304 0.0000000 -0.7496034 0.0000000 -2.8608347 32 P -1.5923300 0.0000000 -0.6509510 0.0000000 -1.6130304 0.0000000 -0.7496034 0.0000000 -2.8608347 33 P -2.4233922 0.0000000 -0.8334430 0.0000000 -1.6879594 0.0000000 -0.3966904 0.0000000 -2.5426096 34 P -2.4233922 0.0000000 -0.8334430 0.0000000 -1.6879594 0.0000000 -0.3966904 0.0000000 -2.5426096 35 P -2.4233922 0.0000000 0.8334430 0.0000000 -1.6879594 0.0000000 0.3966904 0.0000000 -2.5426096 36 P -2.4233922 0.0000000 0.8334430 0.0000000 -1.6879594 0.0000000 0.3966904 0.0000000 -2.5426096 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:19:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:19:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.719951450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): 1 Na 0.55837580085122 0.25000000000000 0.42817825762167 22.990 2 Na 0.44162419914877 0.75000000000000 0.57182174237834 22.990 3 Na 0.94162419914878 0.75000000000000 0.92817825762166 22.990 4 Na 0.05837580085122 0.25000000000000 0.07182174237833 22.990 5 Na 0.08658658524243 0.25000000000000 0.82179725971939 22.990 6 Na 0.91341341475757 0.75000000000000 0.17820274028061 22.990 7 Na 0.41341341475757 0.75000000000000 0.32179725971939 22.990 8 Na 0.58658658524243 0.25000000000000 0.67820274028061 22.990 9 Na 0.25588195746324 0.25000000000000 0.23615204357260 22.990 10 Na 0.74411804253676 0.75000000000000 0.76384795642740 22.990 11 Na 0.24411804253676 0.75000000000000 0.73615204357260 22.990 12 Na 0.75588195746324 0.25000000000000 0.26384795642740 22.990 13 K 0.30170113861297 0.25000000000000 0.94348196443345 39.098 14 K 0.69829886138703 0.75000000000000 0.05651803556655 39.098 15 K 0.19829886138703 0.75000000000000 0.44348196443345 39.098 16 K 0.80170113861297 0.25000000000000 0.55651803556655 39.098 17 K 0.50820277112891 0.25000000000000 0.14070708439470 39.098 18 K 0.49179722887109 0.75000000000000 0.85929291560530 39.098 19 K 0.99179722887109 0.75000000000000 0.64070708439470 39.098 20 K 0.00820277112891 0.25000000000000 0.35929291560530 39.098 21 Si 0.29764210126214 0.25000000000000 0.58790885018966 28.085 22 Si 0.70235789873786 0.75000000000000 0.41209114981034 28.085 23 Si 0.20235789873786 0.75000000000000 0.08790885018966 28.085 24 Si 0.79764210126214 0.25000000000000 0.91209114981034 28.085 25 P 0.14914889186086 0.25000000000000 0.61021835486269 30.974 26 P 0.85085110813914 0.75000000000000 0.38978164513731 30.974 27 P 0.35085110813914 0.75000000000000 0.11021835486269 30.974 28 P 0.64914889186086 0.25000000000000 0.88978164513731 30.974 29 P 0.35791729309078 0.25000000000000 0.43507514803636 30.974 30 P 0.64208270690922 0.75000000000000 0.56492485196364 30.974 31 P 0.14208270690922 0.75000000000000 0.93507514803636 30.974 32 P 0.85791729309078 0.25000000000000 0.06492485196364 30.974 33 P 0.39016307390874 0.25000000000000 0.71763640516206 30.974 34 P 0.60983692609126 0.75000000000000 0.28236359483794 30.974 35 P 0.10983692609126 0.75000000000000 0.21763640516206 30.974 36 P 0.89016307390874 0.25000000000000 0.78236359483794 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.560918800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.159854350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.155739400000003 Atomic positions (fractional): 1 Na 0.55837580085122 0.08333333333333 0.42817825762167 22.990 > 1 2 Na 0.55837580085122 0.41666666666667 0.42817825762167 22.990 > 1 3 Na 0.55837580085122 0.75000000000000 0.42817825762167 22.990 > 1 4 Na 0.44162419914877 0.25000000000000 0.57182174237834 22.990 > 4 5 Na 0.44162419914877 0.58333333333333 0.57182174237834 22.990 > 4 6 Na 0.44162419914877 0.91666666666667 0.57182174237834 22.990 > 4 7 Na 0.94162419914878 0.25000000000000 0.92817825762166 22.990 > 7 8 Na 0.94162419914878 0.58333333333333 0.92817825762166 22.990 > 7 9 Na 0.94162419914878 0.91666666666667 0.92817825762166 22.990 > 7 10 Na 0.05837580085122 0.08333333333333 0.07182174237833 22.990 > 10 11 Na 0.05837580085122 0.41666666666667 0.07182174237833 22.990 > 10 12 Na 0.05837580085122 0.75000000000000 0.07182174237833 22.990 > 10 13 Na 0.08658658524243 0.08333333333333 0.82179725971939 22.990 > 13 14 Na 0.08658658524243 0.41666666666667 0.82179725971939 22.990 > 13 15 Na 0.08658658524243 0.75000000000000 0.82179725971939 22.990 > 13 16 Na 0.91341341475757 0.25000000000000 0.17820274028061 22.990 > 16 17 Na 0.91341341475757 0.58333333333333 0.17820274028061 22.990 > 16 18 Na 0.91341341475757 0.91666666666667 0.17820274028061 22.990 > 16 19 Na 0.41341341475757 0.25000000000000 0.32179725971939 22.990 > 19 20 Na 0.41341341475757 0.58333333333333 0.32179725971939 22.990 > 19 21 Na 0.41341341475757 0.91666666666667 0.32179725971939 22.990 > 19 22 Na 0.58658658524243 0.08333333333333 0.67820274028061 22.990 > 22 23 Na 0.58658658524243 0.41666666666667 0.67820274028061 22.990 > 22 24 Na 0.58658658524243 0.75000000000000 0.67820274028061 22.990 > 22 25 Na 0.25588195746324 0.08333333333333 0.23615204357260 22.990 > 25 26 Na 0.25588195746324 0.41666666666667 0.23615204357260 22.990 > 25 27 Na 0.25588195746324 0.75000000000000 0.23615204357260 22.990 > 25 28 Na 0.74411804253676 0.25000000000000 0.76384795642740 22.990 > 28 29 Na 0.74411804253676 0.58333333333333 0.76384795642740 22.990 > 28 30 Na 0.74411804253676 0.91666666666667 0.76384795642740 22.990 > 28 31 Na 0.24411804253676 0.25000000000000 0.73615204357260 22.990 > 31 32 Na 0.24411804253676 0.58333333333333 0.73615204357260 22.990 > 31 33 Na 0.24411804253676 0.91666666666667 0.73615204357260 22.990 > 31 34 Na 0.75588195746324 0.08333333333333 0.26384795642740 22.990 > 34 35 Na 0.75588195746324 0.41666666666667 0.26384795642740 22.990 > 34 36 Na 0.75588195746324 0.75000000000000 0.26384795642740 22.990 > 34 37 K 0.30170113861297 0.08333333333333 0.94348196443345 39.098 > 37 38 K 0.30170113861297 0.41666666666667 0.94348196443345 39.098 > 37 39 K 0.30170113861297 0.75000000000000 0.94348196443345 39.098 > 37 40 K 0.69829886138703 0.25000000000000 0.05651803556655 39.098 > 40 41 K 0.69829886138703 0.58333333333333 0.05651803556655 39.098 > 40 42 K 0.69829886138703 0.91666666666667 0.05651803556655 39.098 > 40 43 K 0.19829886138703 0.25000000000000 0.44348196443345 39.098 > 43 44 K 0.19829886138703 0.58333333333333 0.44348196443345 39.098 > 43 45 K 0.19829886138703 0.91666666666667 0.44348196443345 39.098 > 43 46 K 0.80170113861297 0.08333333333333 0.55651803556655 39.098 > 46 47 K 0.80170113861297 0.41666666666667 0.55651803556655 39.098 > 46 48 K 0.80170113861297 0.75000000000000 0.55651803556655 39.098 > 46 49 K 0.50820277112891 0.08333333333333 0.14070708439470 39.098 > 49 50 K 0.50820277112891 0.41666666666667 0.14070708439470 39.098 > 49 51 K 0.50820277112891 0.75000000000000 0.14070708439470 39.098 > 49 52 K 0.49179722887109 0.25000000000000 0.85929291560530 39.098 > 52 53 K 0.49179722887109 0.58333333333333 0.85929291560530 39.098 > 52 54 K 0.49179722887109 0.91666666666667 0.85929291560530 39.098 > 52 55 K 0.99179722887109 0.25000000000000 0.64070708439470 39.098 > 55 56 K 0.99179722887109 0.58333333333333 0.64070708439470 39.098 > 55 57 K 0.99179722887109 0.91666666666667 0.64070708439470 39.098 > 55 58 K 0.00820277112891 0.08333333333333 0.35929291560530 39.098 > 58 59 K 0.00820277112891 0.41666666666667 0.35929291560530 39.098 > 58 60 K 0.00820277112891 0.75000000000000 0.35929291560530 39.098 > 58 61 Si 0.29764210126214 0.08333333333333 0.58790885018966 28.085 > 61 62 Si 0.29764210126214 0.41666666666667 0.58790885018966 28.085 > 61 63 Si 0.29764210126214 0.75000000000000 0.58790885018966 28.085 > 61 64 Si 0.70235789873786 0.25000000000000 0.41209114981034 28.085 > 64 65 Si 0.70235789873786 0.58333333333333 0.41209114981034 28.085 > 64 66 Si 0.70235789873786 0.91666666666667 0.41209114981034 28.085 > 64 67 Si 0.20235789873786 0.25000000000000 0.08790885018966 28.085 > 67 68 Si 0.20235789873786 0.58333333333333 0.08790885018966 28.085 > 67 69 Si 0.20235789873786 0.91666666666667 0.08790885018966 28.085 > 67 70 Si 0.79764210126214 0.08333333333333 0.91209114981034 28.085 > 70 71 Si 0.79764210126214 0.41666666666667 0.91209114981034 28.085 > 70 72 Si 0.79764210126214 0.75000000000000 0.91209114981034 28.085 > 70 73 P 0.14914889186086 0.08333333333333 0.61021835486269 30.974 > 73 74 P 0.14914889186086 0.41666666666667 0.61021835486269 30.974 > 73 75 P 0.14914889186086 0.75000000000000 0.61021835486269 30.974 > 73 76 P 0.85085110813914 0.25000000000000 0.38978164513731 30.974 > 76 77 P 0.85085110813914 0.58333333333333 0.38978164513731 30.974 > 76 78 P 0.85085110813914 0.91666666666667 0.38978164513731 30.974 > 76 79 P 0.35085110813914 0.25000000000000 0.11021835486269 30.974 > 79 80 P 0.35085110813914 0.58333333333333 0.11021835486269 30.974 > 79 81 P 0.35085110813914 0.91666666666667 0.11021835486269 30.974 > 79 82 P 0.64914889186086 0.08333333333333 0.88978164513731 30.974 > 82 83 P 0.64914889186086 0.41666666666667 0.88978164513731 30.974 > 82 84 P 0.64914889186086 0.75000000000000 0.88978164513731 30.974 > 82 85 P 0.35791729309078 0.08333333333333 0.43507514803636 30.974 > 85 86 P 0.35791729309078 0.41666666666667 0.43507514803636 30.974 > 85 87 P 0.35791729309078 0.75000000000000 0.43507514803636 30.974 > 85 88 P 0.64208270690922 0.25000000000000 0.56492485196364 30.974 > 88 89 P 0.64208270690922 0.58333333333333 0.56492485196364 30.974 > 88 90 P 0.64208270690922 0.91666666666667 0.56492485196364 30.974 > 88 91 P 0.14208270690922 0.25000000000000 0.93507514803636 30.974 > 91 92 P 0.14208270690922 0.58333333333333 0.93507514803636 30.974 > 91 93 P 0.14208270690922 0.91666666666667 0.93507514803636 30.974 > 91 94 P 0.85791729309078 0.08333333333333 0.06492485196364 30.974 > 94 95 P 0.85791729309078 0.41666666666667 0.06492485196364 30.974 > 94 96 P 0.85791729309078 0.75000000000000 0.06492485196364 30.974 > 94 97 P 0.39016307390874 0.08333333333333 0.71763640516206 30.974 > 97 98 P 0.39016307390874 0.41666666666667 0.71763640516206 30.974 > 97 99 P 0.39016307390874 0.75000000000000 0.71763640516206 30.974 > 97 100 P 0.60983692609126 0.25000000000000 0.28236359483794 30.974 > 100 101 P 0.60983692609126 0.58333333333333 0.28236359483794 30.974 > 100 102 P 0.60983692609126 0.91666666666667 0.28236359483794 30.974 > 100 103 P 0.10983692609126 0.25000000000000 0.21763640516206 30.974 > 103 104 P 0.10983692609126 0.58333333333333 0.21763640516206 30.974 > 103 105 P 0.10983692609126 0.91666666666667 0.21763640516206 30.974 > 103 106 P 0.89016307390874 0.08333333333333 0.78236359483794 30.974 > 106 107 P 0.89016307390874 0.41666666666667 0.78236359483794 30.974 > 106 108 P 0.89016307390874 0.75000000000000 0.78236359483794 30.974 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6716220 0.0000000 0.0000000 0.0000000 4.7243964 0.0000000 0.0000000 0.0000000 6.9106557 -------------------------- Born effective charges -------------------------- 1 Na 1.0719145 0.0000000 -0.1166183 0.0000000 1.3289796 0.0000000 -0.2016575 0.0000000 0.4786471 2 Na 1.0719145 0.0000000 -0.1166183 0.0000000 1.3289796 0.0000000 -0.2016575 0.0000000 0.4786471 3 Na 1.0719145 0.0000000 0.1166183 0.0000000 1.3289796 0.0000000 0.2016575 0.0000000 0.4786471 4 Na 1.0719145 0.0000000 0.1166183 0.0000000 1.3289796 0.0000000 0.2016575 0.0000000 0.4786471 5 Na 1.2209222 0.0000000 -0.1476926 0.0000000 0.9787647 0.0000000 -0.0948234 0.0000000 1.1210535 6 Na 1.2209222 0.0000000 -0.1476926 0.0000000 0.9787647 0.0000000 -0.0948234 0.0000000 1.1210535 7 Na 1.2209222 0.0000000 0.1476926 0.0000000 0.9787647 0.0000000 0.0948234 0.0000000 1.1210535 8 Na 1.2209222 0.0000000 0.1476926 0.0000000 0.9787647 0.0000000 0.0948234 0.0000000 1.1210535 9 Na 0.5974582 0.0000000 0.2195363 0.0000000 1.3480679 0.0000000 0.3705184 0.0000000 1.1166692 10 Na 0.5974582 0.0000000 0.2195363 0.0000000 1.3480679 0.0000000 0.3705184 0.0000000 1.1166692 11 Na 0.5974582 0.0000000 -0.2195363 0.0000000 1.3480679 0.0000000 -0.3705184 0.0000000 1.1166692 12 Na 0.5974582 0.0000000 -0.2195363 0.0000000 1.3480679 0.0000000 -0.3705184 0.0000000 1.1166692 13 K 0.6152782 0.0000000 -0.1957950 0.0000000 1.1041949 0.0000000 -0.1817701 0.0000000 1.0518676 14 K 0.6152782 0.0000000 -0.1957950 0.0000000 1.1041949 0.0000000 -0.1817701 0.0000000 1.0518676 15 K 0.6152782 0.0000000 0.1957950 0.0000000 1.1041949 0.0000000 0.1817701 0.0000000 1.0518676 16 K 0.6152782 0.0000000 0.1957950 0.0000000 1.1041949 0.0000000 0.1817701 0.0000000 1.0518676 17 K 1.6737414 0.0000000 0.1110418 0.0000000 1.2047003 0.0000000 0.1484976 0.0000000 1.2808016 18 K 1.6737414 0.0000000 0.1110418 0.0000000 1.2047003 0.0000000 0.1484976 0.0000000 1.2808016 19 K 1.6737414 0.0000000 -0.1110418 0.0000000 1.2047003 0.0000000 -0.1484976 0.0000000 1.2808016 20 K 1.6737414 0.0000000 -0.1110418 0.0000000 1.2047003 0.0000000 -0.1484976 0.0000000 1.2808016 21 Si 2.4016731 0.0000000 -0.1457498 0.0000000 -1.1490439 0.0000000 -0.7667547 0.0000000 2.1821062 22 Si 2.4016731 0.0000000 -0.1457498 0.0000000 -1.1490439 0.0000000 -0.7667547 0.0000000 2.1821062 23 Si 2.4016731 0.0000000 0.1457498 0.0000000 -1.1490439 0.0000000 0.7667547 0.0000000 2.1821062 24 Si 2.4016731 0.0000000 0.1457498 0.0000000 -1.1490439 0.0000000 0.7667547 0.0000000 2.1821062 25 P -3.5652654 0.0000000 0.2857214 0.0000000 -1.5146736 0.0000000 0.5412539 0.0000000 -1.8277010 26 P -3.5652654 0.0000000 0.2857214 0.0000000 -1.5146736 0.0000000 0.5412539 0.0000000 -1.8277010 27 P -3.5652654 0.0000000 -0.2857214 0.0000000 -1.5146736 0.0000000 -0.5412539 0.0000000 -1.8277010 28 P -3.5652654 0.0000000 -0.2857214 0.0000000 -1.5146736 0.0000000 -0.5412539 0.0000000 -1.8277010 29 P -1.5923300 0.0000000 0.6509510 0.0000000 -1.6130304 0.0000000 0.7496034 0.0000000 -2.8608347 30 P -1.5923300 0.0000000 0.6509510 0.0000000 -1.6130304 0.0000000 0.7496034 0.0000000 -2.8608347 31 P -1.5923300 0.0000000 -0.6509510 0.0000000 -1.6130304 0.0000000 -0.7496034 0.0000000 -2.8608347 32 P -1.5923300 0.0000000 -0.6509510 0.0000000 -1.6130304 0.0000000 -0.7496034 0.0000000 -2.8608347 33 P -2.4233922 0.0000000 -0.8334430 0.0000000 -1.6879594 0.0000000 -0.3966904 0.0000000 -2.5426096 34 P -2.4233922 0.0000000 -0.8334430 0.0000000 -1.6879594 0.0000000 -0.3966904 0.0000000 -2.5426096 35 P -2.4233922 0.0000000 0.8334430 0.0000000 -1.6879594 0.0000000 0.3966904 0.0000000 -2.5426096 36 P -2.4233922 0.0000000 0.8334430 0.0000000 -1.6879594 0.0000000 0.3966904 0.0000000 -2.5426096 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (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 ... [ 3 11 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.43, Number of G-points: 283, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| -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 1.431 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.201 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.446 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.884 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.637 ( 0.000 0.000 0.000) 0.000 4.676 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.177 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.897 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.198 ( 0.000 0.000 0.000) 0.000 7.971 ( 0.000 0.000 0.000) 0.000 7.982 ( 0.000 0.000 0.000) 0.000 7.992 ( 0.000 0.000 0.000) 0.000 8.003 ( 0.000 0.000 0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.190 ( 0.000 0.000 0.000) 0.000 11.233 ( 0.000 0.000 0.000) 0.000 11.242 ( 0.000 0.000 0.000) 0.000 15.158 ( 0.000 0.000 0.000) 0.000 15.362 ( 0.000 0.000 0.000) 0.000 15.465 ( 0.000 0.000 0.000) 0.000 15.633 ( 0.000 0.000 0.000) 0.000 15.658 ( 0.000 0.000 0.000) 0.000 15.999 ( 0.000 0.000 0.000) 0.000 16.216 ( 0.000 0.000 0.000) 0.000 16.443 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.586 ( 25.161 0.000 0.000) 25.161 0.602 ( 25.433 0.000 0.000) 25.433 1.025 ( 41.607 0.000 0.000) 41.607 1.134 ( -20.184 0.000 0.000) 20.184 1.137 ( -22.489 0.000 0.000) 22.489 1.633 ( 5.365 0.000 0.000) 5.365 1.717 ( -12.288 0.000 0.000) 12.288 1.776 ( -4.354 0.000 0.000) 4.354 1.808 ( 9.726 0.000 0.000) 9.726 1.924 ( 6.439 0.000 0.000) 6.439 2.012 ( 8.407 0.000 0.000) 8.407 2.046 ( -13.342 0.000 0.000) 13.342 2.084 ( -8.649 0.000 0.000) 8.649 2.158 ( 8.227 0.000 0.000) 8.227 2.252 ( 5.960 0.000 0.000) 5.960 2.277 ( -12.226 0.000 0.000) 12.226 2.281 ( -6.071 0.000 0.000) 6.071 2.358 ( -3.657 0.000 0.000) 3.657 2.535 ( -15.275 0.000 0.000) 15.275 2.567 ( -14.282 0.000 0.000) 14.282 2.700 ( 11.328 0.000 0.000) 11.328 2.723 ( 2.729 0.000 0.000) 2.729 2.868 ( -8.060 0.000 0.000) 8.060 2.930 ( 1.807 0.000 0.000) 1.807 2.942 ( 3.994 0.000 0.000) 3.994 2.992 ( -0.997 0.000 0.000) 0.997 3.072 ( -0.184 0.000 0.000) 0.184 3.109 ( -3.084 0.000 0.000) 3.084 3.115 ( -1.156 0.000 0.000) 1.156 3.157 ( 2.698 0.000 0.000) 2.698 3.250 ( 1.307 0.000 0.000) 1.307 3.340 ( 3.401 0.000 0.000) 3.401 3.342 ( -4.590 0.000 0.000) 4.590 3.396 ( -1.401 0.000 0.000) 1.401 3.492 ( 8.268 0.000 0.000) 8.268 3.534 ( 0.809 0.000 0.000) 0.809 3.536 ( -0.374 0.000 0.000) 0.374 3.581 ( 0.897 0.000 0.000) 0.897 3.602 ( 9.496 0.000 0.000) 9.496 3.642 ( 3.541 0.000 0.000) 3.541 3.678 ( -0.651 0.000 0.000) 0.651 3.685 ( -0.768 0.000 0.000) 0.768 3.764 ( 4.112 0.000 0.000) 4.112 3.840 ( -0.317 0.000 0.000) 0.317 3.896 ( 3.599 0.000 0.000) 3.599 3.909 ( 3.336 0.000 0.000) 3.336 3.910 ( -1.716 0.000 0.000) 1.716 3.970 ( -2.516 0.000 0.000) 2.516 3.993 ( -2.786 0.000 0.000) 2.786 4.002 ( -1.853 0.000 0.000) 1.853 4.086 ( 0.724 0.000 0.000) 0.724 4.098 ( -0.044 0.000 0.000) 0.044 4.138 ( 0.561 0.000 0.000) 0.561 4.192 ( -4.673 0.000 0.000) 4.673 4.335 ( 0.347 0.000 0.000) 0.347 4.336 ( 0.244 0.000 0.000) 0.244 4.530 ( -0.497 0.000 0.000) 0.497 4.546 ( -1.636 0.000 0.000) 1.636 4.568 ( 2.090 0.000 0.000) 2.090 4.607 ( 1.237 0.000 0.000) 1.237 4.617 ( 0.439 0.000 0.000) 0.439 4.623 ( 0.439 0.000 0.000) 0.439 4.659 ( -0.723 0.000 0.000) 0.723 4.680 ( -3.333 0.000 0.000) 3.333 4.744 ( 2.372 0.000 0.000) 2.372 4.778 ( -0.406 0.000 0.000) 0.406 4.810 ( 3.932 0.000 0.000) 3.932 4.924 ( -4.240 0.000 0.000) 4.240 5.050 ( 0.015 0.000 0.000) 0.015 5.057 ( -0.402 0.000 0.000) 0.402 5.191 ( 1.174 0.000 0.000) 1.174 5.230 ( -0.474 0.000 0.000) 0.474 5.294 ( 2.332 0.000 0.000) 2.332 5.341 ( -1.485 0.000 0.000) 1.485 5.528 ( 3.230 0.000 0.000) 3.230 5.624 ( 0.925 0.000 0.000) 0.925 5.652 ( -1.461 0.000 0.000) 1.461 5.654 ( -4.745 0.000 0.000) 4.745 5.682 ( 2.709 0.000 0.000) 2.709 5.732 ( 1.395 0.000 0.000) 1.395 5.739 ( -2.869 0.000 0.000) 2.869 5.759 ( -0.868 0.000 0.000) 0.868 6.086 ( 0.708 0.000 0.000) 0.708 6.131 ( -3.226 0.000 0.000) 3.226 6.645 ( 3.360 0.000 0.000) 3.360 6.733 ( -2.849 0.000 0.000) 2.849 6.766 ( 1.019 0.000 0.000) 1.019 6.770 ( -0.332 0.000 0.000) 0.332 6.924 ( 1.438 0.000 0.000) 1.438 6.935 ( 0.578 0.000 0.000) 0.578 7.115 ( 1.508 0.000 0.000) 1.508 7.166 ( -2.395 0.000 0.000) 2.395 7.976 ( 0.412 0.000 0.000) 0.412 7.987 ( -0.434 0.000 0.000) 0.434 7.987 ( 0.444 0.000 0.000) 0.444 7.998 ( -0.419 0.000 0.000) 0.419 11.175 ( -0.106 0.000 0.000) 0.106 11.179 ( -0.488 0.000 0.000) 0.488 11.245 ( 0.708 0.000 0.000) 0.708 11.252 ( 0.278 0.000 0.000) 0.278 15.229 ( 5.318 0.000 0.000) 5.318 15.336 ( -2.866 0.000 0.000) 2.866 15.484 ( 1.812 0.000 0.000) 1.812 15.560 ( -4.630 0.000 0.000) 4.630 16.023 ( 5.481 0.000 0.000) 5.481 16.154 ( -4.990 0.000 0.000) 4.990 16.320 ( 3.346 0.000 0.000) 3.346 16.403 ( -3.216 0.000 0.000) 3.216 ======================= Grid point 3 (3/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.496 ( 0.000 25.945 0.000) 25.945 0.515 ( 0.000 26.884 0.000) 26.884 0.892 ( 0.000 45.544 0.000) 45.544 1.475 ( 0.000 4.864 0.000) 4.864 1.626 ( 0.000 3.610 0.000) 3.610 1.640 ( 0.000 2.846 0.000) 2.846 1.725 ( 0.000 7.209 0.000) 7.209 1.725 ( 0.000 2.762 0.000) 2.762 1.821 ( 0.000 3.193 0.000) 3.193 1.880 ( 0.000 13.930 0.000) 13.930 1.940 ( 0.000 1.759 0.000) 1.759 2.169 ( 0.000 5.624 0.000) 5.624 2.201 ( 0.000 12.135 0.000) 12.135 2.295 ( 0.000 9.559 0.000) 9.559 2.382 ( 0.000 6.857 0.000) 6.857 2.443 ( 0.000 -0.571 0.000) 0.571 2.539 ( 0.000 6.877 0.000) 6.877 2.559 ( 0.000 2.768 0.000) 2.768 2.621 ( 0.000 1.060 0.000) 1.060 2.629 ( 0.000 6.984 0.000) 6.984 2.663 ( 0.000 2.108 0.000) 2.108 2.760 ( 0.000 4.486 0.000) 4.486 2.891 ( 0.000 2.135 0.000) 2.135 2.923 ( 0.000 -0.684 0.000) 0.684 2.958 ( 0.000 -3.025 0.000) 3.025 3.035 ( 0.000 5.525 0.000) 5.525 3.058 ( 0.000 0.934 0.000) 0.934 3.138 ( 0.000 6.198 0.000) 6.198 3.168 ( 0.000 -1.665 0.000) 1.665 3.188 ( 0.000 -2.933 0.000) 2.933 3.190 ( 0.000 4.369 0.000) 4.369 3.339 ( 0.000 2.224 0.000) 2.224 3.376 ( 0.000 0.375 0.000) 0.375 3.387 ( 0.000 3.095 0.000) 3.095 3.391 ( 0.000 -1.950 0.000) 1.950 3.458 ( 0.000 6.082 0.000) 6.082 3.471 ( 0.000 4.613 0.000) 4.613 3.546 ( 0.000 -0.981 0.000) 0.981 3.637 ( 0.000 -6.245 0.000) 6.245 3.677 ( 0.000 10.719 0.000) 10.719 3.688 ( 0.000 1.652 0.000) 1.652 3.700 ( 0.000 1.153 0.000) 1.153 3.701 ( 0.000 -2.783 0.000) 2.783 3.738 ( 0.000 -0.388 0.000) 0.388 3.823 ( 0.000 -2.109 0.000) 2.109 3.918 ( 0.000 3.166 0.000) 3.166 3.959 ( 0.000 -1.324 0.000) 1.324 4.002 ( 0.000 2.415 0.000) 2.415 4.004 ( 0.000 1.257 0.000) 1.257 4.043 ( 0.000 3.470 0.000) 3.470 4.080 ( 0.000 -1.704 0.000) 1.704 4.098 ( 0.000 -3.226 0.000) 3.226 4.199 ( 0.000 2.292 0.000) 2.292 4.269 ( 0.000 -4.829 0.000) 4.829 4.272 ( 0.000 -0.975 0.000) 0.975 4.284 ( 0.000 -3.694 0.000) 3.694 4.528 ( 0.000 -1.660 0.000) 1.660 4.549 ( 0.000 0.088 0.000) 0.088 4.556 ( 0.000 -1.329 0.000) 1.329 4.609 ( 0.000 -2.380 0.000) 2.380 4.636 ( 0.000 3.917 0.000) 3.917 4.683 ( 0.000 3.977 0.000) 3.977 4.694 ( 0.000 -2.351 0.000) 2.351 4.738 ( 0.000 5.342 0.000) 5.342 4.785 ( 0.000 -1.726 0.000) 1.726 4.798 ( 0.000 1.835 0.000) 1.835 4.872 ( 0.000 4.849 0.000) 4.849 4.963 ( 0.000 -1.064 0.000) 1.064 5.034 ( 0.000 -3.507 0.000) 3.507 5.067 ( 0.000 -4.766 0.000) 4.766 5.174 ( 0.000 2.693 0.000) 2.693 5.220 ( 0.000 2.031 0.000) 2.031 5.274 ( 0.000 -0.616 0.000) 0.616 5.342 ( 0.000 -1.237 0.000) 1.237 5.533 ( 0.000 -1.032 0.000) 1.032 5.556 ( 0.000 -4.119 0.000) 4.119 5.598 ( 0.000 -3.387 0.000) 3.387 5.772 ( 0.000 -0.931 0.000) 0.931 5.775 ( 0.000 8.251 0.000) 8.251 5.781 ( 0.000 0.498 0.000) 0.498 5.798 ( 0.000 6.715 0.000) 6.715 5.857 ( 0.000 0.985 0.000) 0.985 6.072 ( 0.000 -0.838 0.000) 0.838 6.502 ( 0.000 -0.402 0.000) 0.402 6.728 ( 0.000 -1.289 0.000) 1.289 6.740 ( 0.000 -1.049 0.000) 1.049 6.776 ( 0.000 -1.718 0.000) 1.718 6.874 ( 0.000 -2.373 0.000) 2.373 6.882 ( 0.000 -0.731 0.000) 0.731 6.900 ( 0.000 -1.877 0.000) 1.877 7.070 ( 0.000 -2.870 0.000) 2.870 7.171 ( 0.000 -2.716 0.000) 2.716 7.984 ( 0.000 1.346 0.000) 1.346 7.995 ( 0.000 1.371 0.000) 1.371 8.008 ( 0.000 1.614 0.000) 1.614 8.057 ( 0.000 1.762 0.000) 1.762 11.172 ( 0.000 -0.572 0.000) 0.572 11.180 ( 0.000 -0.918 0.000) 0.918 11.225 ( 0.000 -0.801 0.000) 0.801 11.228 ( 0.000 -1.365 0.000) 1.365 15.136 ( 0.000 -2.218 0.000) 2.218 15.332 ( 0.000 -3.067 0.000) 3.067 15.431 ( 0.000 -3.484 0.000) 3.484 15.606 ( 0.000 -2.795 0.000) 2.795 15.618 ( 0.000 -4.063 0.000) 4.063 15.942 ( 0.000 -5.709 0.000) 5.709 16.161 ( 0.000 -5.543 0.000) 5.543 16.368 ( 0.000 -7.523 0.000) 7.523 ======================= Grid point 4 (4/36) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 18.364 14.769 0.000) 23.566 0.773 ( 18.913 15.261 0.000) 24.303 1.201 ( -17.519 7.587 0.000) 19.091 1.257 ( -20.755 9.957 0.000) 23.019 1.319 ( 27.857 27.459 0.000) 39.115 1.724 ( 5.565 4.691 0.000) 7.278 1.736 ( -3.841 5.635 0.000) 6.820 1.850 ( 9.850 4.930 0.000) 11.015 1.942 ( -10.527 -0.684 0.000) 10.549 1.997 ( 5.959 9.919 0.000) 11.571 2.012 ( 5.039 8.580 0.000) 9.951 2.084 ( -2.758 8.161 0.000) 8.615 2.160 ( -3.390 3.179 0.000) 4.647 2.202 ( 2.542 10.327 0.000) 10.635 2.274 ( -4.732 1.373 0.000) 4.927 2.383 ( -14.358 4.441 0.000) 15.029 2.392 ( 3.224 11.767 0.000) 12.200 2.469 ( -2.918 7.954 0.000) 8.472 2.515 ( -9.761 2.552 0.000) 10.089 2.545 ( -14.681 2.966 0.000) 14.978 2.720 ( 3.945 1.181 0.000) 4.118 2.826 ( 7.278 8.175 0.000) 10.946 2.846 ( -4.226 0.238 0.000) 4.233 2.953 ( 4.558 2.081 0.000) 5.010 2.978 ( 4.930 2.597 0.000) 5.572 3.027 ( -1.594 0.013 0.000) 1.594 3.109 ( -0.642 -0.196 0.000) 0.671 3.110 ( 1.768 -1.331 0.000) 2.213 3.141 ( -0.754 8.392 0.000) 8.426 3.180 ( -0.663 3.890 0.000) 3.946 3.237 ( -0.698 -1.262 0.000) 1.442 3.323 ( 3.417 -2.227 0.000) 4.079 3.325 ( -5.728 -1.817 0.000) 6.009 3.382 ( -1.700 -1.563 0.000) 2.309 3.449 ( 0.790 0.987 0.000) 1.264 3.519 ( -3.942 -1.475 0.000) 4.209 3.559 ( 5.778 -3.323 0.000) 6.666 3.600 ( 3.373 -1.560 0.000) 3.716 3.628 ( 1.557 2.370 0.000) 2.836 3.656 ( 3.821 2.452 0.000) 4.540 3.698 ( 1.851 7.853 0.000) 8.068 3.710 ( 1.873 2.739 0.000) 3.318 3.789 ( 4.782 1.831 0.000) 5.121 3.834 ( 3.206 -2.720 0.000) 4.204 3.863 ( 3.719 -1.036 0.000) 3.861 3.893 ( -2.612 -1.884 0.000) 3.220 3.893 ( -3.766 2.237 0.000) 4.380 3.984 ( -0.510 -1.183 0.000) 1.289 3.993 ( -0.807 2.298 0.000) 2.435 4.030 ( -4.331 0.535 0.000) 4.364 4.099 ( 0.362 -3.373 0.000) 3.393 4.108 ( 0.672 1.539 0.000) 1.679 4.166 ( -2.421 -1.695 0.000) 2.955 4.187 ( -0.836 5.784 0.000) 5.844 4.319 ( 2.472 -1.004 0.000) 2.668 4.323 ( 1.969 -0.863 0.000) 2.149 4.533 ( 1.575 0.934 0.000) 1.831 4.570 ( 2.400 -2.526 0.000) 3.485 4.591 ( 1.532 -0.816 0.000) 1.736 4.617 ( -2.292 3.693 0.000) 4.346 4.632 ( -1.267 -2.115 0.000) 2.466 4.648 ( 0.024 4.605 0.000) 4.605 4.660 ( -4.966 0.453 0.000) 4.986 4.686 ( -3.618 1.936 0.000) 4.103 4.769 ( 1.458 2.501 0.000) 2.895 4.810 ( 4.768 -0.274 0.000) 4.776 4.818 ( -1.853 4.202 0.000) 4.592 4.944 ( -5.052 -0.821 0.000) 5.119 5.028 ( 0.226 -2.775 0.000) 2.784 5.044 ( -2.699 -0.031 0.000) 2.699 5.120 ( 3.492 -3.176 0.000) 4.720 5.223 ( -4.199 -0.683 0.000) 4.254 5.272 ( 3.733 0.236 0.000) 3.741 5.320 ( -1.301 -0.092 0.000) 1.305 5.484 ( 2.336 -2.738 0.000) 3.599 5.611 ( -6.681 -1.960 0.000) 6.962 5.652 ( 3.205 -2.259 0.000) 3.921 5.668 ( 1.359 -2.816 0.000) 3.127 5.776 ( 0.337 5.299 0.000) 5.310 5.791 ( -0.521 2.859 0.000) 2.906 5.816 ( 1.749 10.287 0.000) 10.435 5.873 ( -1.897 8.334 0.000) 8.547 6.085 ( 1.768 0.351 0.000) 1.802 6.224 ( -13.094 10.175 0.000) 16.583 6.640 ( 2.033 -0.450 0.000) 2.082 6.724 ( -3.487 -0.899 0.000) 3.601 6.751 ( 0.417 -1.759 0.000) 1.807 6.756 ( 0.678 -0.983 0.000) 1.194 6.900 ( 1.476 -2.356 0.000) 2.780 6.913 ( 0.457 -2.146 0.000) 2.194 7.085 ( 1.508 -2.997 0.000) 3.355 7.138 ( -2.503 -2.846 0.000) 3.790 7.990 ( 0.459 1.395 0.000) 1.468 8.002 ( -0.497 1.534 0.000) 1.613 8.003 ( 0.623 1.587 0.000) 1.705 8.021 ( -0.985 2.188 0.000) 2.400 11.161 ( -0.085 -1.238 0.000) 1.241 11.167 ( -0.630 -1.130 0.000) 1.293 11.236 ( 0.526 -0.900 0.000) 1.042 11.239 ( 0.366 -1.217 0.000) 1.271 15.203 ( 5.037 -2.595 0.000) 5.666 15.304 ( -2.740 -3.155 0.000) 4.179 15.449 ( 1.814 -3.474 0.000) 3.919 15.525 ( -4.567 -3.528 0.000) 5.771 15.955 ( 7.435 -7.084 0.000) 10.269 16.098 ( -5.083 -5.588 0.000) 7.554 16.143 ( 11.449 -13.554 0.000) 17.742 16.315 ( -4.652 -8.652 0.000) 9.823 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.996 ( 0.000 25.739 0.000) 25.739 1.029 ( 0.000 26.148 0.000) 26.148 1.570 ( 0.000 11.112 0.000) 11.112 1.618 ( 0.000 -1.915 0.000) 1.915 1.693 ( 0.000 3.777 0.000) 3.777 1.729 ( 0.000 20.836 0.000) 20.836 1.790 ( 0.000 0.145 0.000) 0.145 1.863 ( 0.000 24.899 0.000) 24.899 1.984 ( 0.000 9.063 0.000) 9.063 2.027 ( 0.000 6.845 0.000) 6.845 2.189 ( 0.000 14.711 0.000) 14.711 2.241 ( 0.000 2.529 0.000) 2.529 2.414 ( 0.000 -2.084 0.000) 2.084 2.459 ( 0.000 9.411 0.000) 9.411 2.540 ( 0.000 14.628 0.000) 14.628 2.543 ( 0.000 -1.884 0.000) 1.884 2.586 ( 0.000 1.173 0.000) 1.173 2.592 ( 0.000 12.884 0.000) 12.884 2.693 ( 0.000 3.882 0.000) 3.882 2.743 ( 0.000 6.279 0.000) 6.279 2.783 ( 0.000 7.801 0.000) 7.801 2.912 ( 0.000 0.559 0.000) 0.559 2.941 ( 0.000 3.203 0.000) 3.203 2.973 ( 0.000 4.462 0.000) 4.462 2.985 ( 0.000 10.977 0.000) 10.977 3.064 ( 0.000 -0.121 0.000) 0.121 3.139 ( 0.000 -0.283 0.000) 0.283 3.140 ( 0.000 3.478 0.000) 3.478 3.154 ( 0.000 0.741 0.000) 0.741 3.259 ( 0.000 4.185 0.000) 4.185 3.287 ( 0.000 5.413 0.000) 5.413 3.366 ( 0.000 -0.047 0.000) 0.047 3.405 ( 0.000 3.539 0.000) 3.539 3.415 ( 0.000 3.833 0.000) 3.833 3.419 ( 0.000 7.896 0.000) 7.896 3.507 ( 0.000 -6.611 0.000) 6.611 3.524 ( 0.000 -0.732 0.000) 0.732 3.525 ( 0.000 1.014 0.000) 1.014 3.633 ( 0.000 -4.103 0.000) 4.103 3.658 ( 0.000 7.529 0.000) 7.529 3.704 ( 0.000 -2.279 0.000) 2.279 3.744 ( 0.000 -0.019 0.000) 0.019 3.773 ( 0.000 3.400 0.000) 3.400 3.782 ( 0.000 7.079 0.000) 7.079 3.843 ( 0.000 0.135 0.000) 0.135 3.970 ( 0.000 -5.651 0.000) 5.651 3.999 ( 0.000 4.100 0.000) 4.100 4.020 ( 0.000 1.201 0.000) 1.201 4.023 ( 0.000 3.035 0.000) 3.035 4.033 ( 0.000 8.955 0.000) 8.955 4.108 ( 0.000 2.769 0.000) 2.769 4.154 ( 0.000 9.288 0.000) 9.288 4.198 ( 0.000 -1.567 0.000) 1.567 4.237 ( 0.000 -2.313 0.000) 2.313 4.243 ( 0.000 0.297 0.000) 0.297 4.246 ( 0.000 1.765 0.000) 1.765 4.497 ( 0.000 -5.695 0.000) 5.695 4.498 ( 0.000 -1.613 0.000) 1.613 4.533 ( 0.000 -0.859 0.000) 0.859 4.590 ( 0.000 0.787 0.000) 0.787 4.623 ( 0.000 -4.382 0.000) 4.382 4.709 ( 0.000 -4.441 0.000) 4.441 4.727 ( 0.000 4.676 0.000) 4.676 4.784 ( 0.000 3.970 0.000) 3.970 4.841 ( 0.000 4.991 0.000) 4.991 4.842 ( 0.000 1.841 0.000) 1.841 4.879 ( 0.000 -2.257 0.000) 2.257 4.950 ( 0.000 -7.080 0.000) 7.080 4.979 ( 0.000 -0.776 0.000) 0.776 5.028 ( 0.000 6.125 0.000) 6.125 5.208 ( 0.000 -2.585 0.000) 2.585 5.254 ( 0.000 4.882 0.000) 4.882 5.280 ( 0.000 0.540 0.000) 0.540 5.358 ( 0.000 2.496 0.000) 2.496 5.478 ( 0.000 -3.654 0.000) 3.654 5.519 ( 0.000 0.159 0.000) 0.159 5.528 ( 0.000 -3.545 0.000) 3.545 5.752 ( 0.000 -1.044 0.000) 1.044 5.784 ( 0.000 0.304 0.000) 0.304 5.876 ( 0.000 0.535 0.000) 0.535 5.905 ( 0.000 3.026 0.000) 3.026 5.941 ( 0.000 8.070 0.000) 8.070 6.069 ( 0.000 1.284 0.000) 1.284 6.493 ( 0.000 -0.383 0.000) 0.383 6.694 ( 0.000 -2.194 0.000) 2.194 6.696 ( 0.000 -3.437 0.000) 3.437 6.751 ( 0.000 -0.559 0.000) 0.559 6.811 ( 0.000 -3.955 0.000) 3.955 6.851 ( 0.000 -3.186 0.000) 3.186 6.853 ( 0.000 -2.480 0.000) 2.480 6.995 ( 0.000 -4.617 0.000) 4.617 7.099 ( 0.000 -4.516 0.000) 4.516 8.019 ( 0.000 2.120 0.000) 2.120 8.030 ( 0.000 2.099 0.000) 2.099 8.050 ( 0.000 2.565 0.000) 2.565 8.101 ( 0.000 2.608 0.000) 2.608 11.157 ( 0.000 -0.874 0.000) 0.874 11.158 ( 0.000 -1.213 0.000) 1.213 11.196 ( 0.000 -1.852 0.000) 1.852 11.204 ( 0.000 -1.285 0.000) 1.285 15.078 ( 0.000 -3.545 0.000) 3.545 15.251 ( 0.000 -5.126 0.000) 5.126 15.338 ( 0.000 -5.890 0.000) 5.890 15.507 ( 0.000 -7.164 0.000) 7.164 15.532 ( 0.000 -4.639 0.000) 4.639 15.794 ( 0.000 -9.200 0.000) 9.200 16.014 ( 0.000 -9.375 0.000) 9.375 16.171 ( 0.000 -12.336 0.000) 12.336 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 8.451 19.828 0.000) 21.554 1.106 ( 7.781 18.296 0.000) 19.882 1.420 ( -10.221 14.382 0.000) 17.644 1.473 ( -14.550 12.334 0.000) 19.075 1.768 ( 5.348 -3.459 0.000) 6.369 1.775 ( 3.721 3.265 0.000) 4.950 1.817 ( 6.395 11.434 0.000) 13.101 1.925 ( -3.485 2.519 0.000) 4.300 2.075 ( 14.596 26.799 0.000) 30.516 2.182 ( -0.587 3.597 0.000) 3.645 2.233 ( 4.231 10.927 0.000) 11.718 2.239 ( 1.787 8.339 0.000) 8.528 2.317 ( -1.455 3.054 0.000) 3.383 2.369 ( -5.848 12.177 0.000) 13.508 2.419 ( -7.456 5.950 0.000) 9.539 2.446 ( 0.012 12.623 0.000) 12.623 2.563 ( 0.509 3.333 0.000) 3.371 2.603 ( -1.658 8.051 0.000) 8.220 2.691 ( -8.268 7.526 0.000) 11.180 2.711 ( -14.757 14.927 0.000) 20.990 2.808 ( 5.057 9.190 0.000) 10.489 2.913 ( 6.167 2.603 0.000) 6.694 2.949 ( -5.709 9.029 0.000) 10.683 2.981 ( 7.099 -0.665 0.000) 7.131 3.018 ( 4.828 0.133 0.000) 4.830 3.069 ( -2.316 3.220 0.000) 3.966 3.104 ( 2.404 3.096 0.000) 3.920 3.112 ( 1.243 0.657 0.000) 1.406 3.217 ( -0.190 -1.206 0.000) 1.221 3.230 ( -0.506 -1.569 0.000) 1.649 3.266 ( -3.015 1.290 0.000) 3.280 3.296 ( -5.070 -0.733 0.000) 5.123 3.331 ( 1.876 4.745 0.000) 5.103 3.366 ( 0.409 3.685 0.000) 3.708 3.477 ( -6.479 -2.663 0.000) 7.005 3.498 ( -2.530 4.708 0.000) 5.345 3.547 ( -0.028 3.659 0.000) 3.659 3.601 ( 0.407 2.330 0.000) 2.366 3.649 ( 5.844 -0.923 0.000) 5.917 3.665 ( 6.549 -0.764 0.000) 6.593 3.750 ( 0.869 -1.547 0.000) 1.775 3.755 ( 0.745 -2.538 0.000) 2.645 3.793 ( 2.147 1.021 0.000) 2.377 3.826 ( 2.820 -2.518 0.000) 3.781 3.893 ( 1.625 2.255 0.000) 2.779 3.903 ( -5.483 0.673 0.000) 5.524 3.927 ( -2.394 -1.322 0.000) 2.735 4.014 ( 3.057 6.959 0.000) 7.601 4.025 ( -9.217 -0.724 0.000) 9.246 4.068 ( 3.195 6.687 0.000) 7.411 4.085 ( -0.480 6.927 0.000) 6.944 4.129 ( -1.891 6.235 0.000) 6.515 4.207 ( 4.207 4.078 0.000) 5.859 4.259 ( 0.323 1.489 0.000) 1.523 4.301 ( 4.770 -1.007 0.000) 4.875 4.332 ( 3.572 2.061 0.000) 4.124 4.503 ( 1.165 -4.625 0.000) 4.770 4.523 ( 1.925 -3.453 0.000) 3.954 4.559 ( 1.533 -2.634 0.000) 3.047 4.594 ( -0.273 0.605 0.000) 0.664 4.616 ( -2.514 -2.804 0.000) 3.766 4.681 ( -4.789 2.069 0.000) 5.217 4.727 ( -0.436 -0.652 0.000) 0.785 4.750 ( -4.025 2.469 0.000) 4.722 4.776 ( 3.529 0.707 0.000) 3.599 4.851 ( 0.386 4.794 0.000) 4.810 4.857 ( -1.659 -3.049 0.000) 3.471 4.895 ( -4.046 0.193 0.000) 4.050 4.993 ( 2.147 0.222 0.000) 2.159 5.058 ( -0.452 2.595 0.000) 2.634 5.130 ( 0.051 2.047 0.000) 2.048 5.234 ( -4.451 1.573 0.000) 4.721 5.297 ( 1.445 1.412 0.000) 2.020 5.334 ( -1.572 1.146 0.000) 1.945 5.449 ( 3.156 -0.510 0.000) 3.197 5.552 ( -1.601 -3.838 0.000) 4.159 5.599 ( 2.613 -2.707 0.000) 3.762 5.635 ( -3.595 -0.377 0.000) 3.615 5.822 ( 1.008 0.718 0.000) 1.237 5.856 ( -2.300 2.832 0.000) 3.648 5.945 ( 3.040 0.901 0.000) 3.171 5.976 ( 0.462 3.990 0.000) 4.016 6.141 ( 7.644 6.192 0.000) 9.838 6.412 ( -12.354 6.767 0.000) 14.086 6.631 ( -1.762 -0.560 0.000) 1.849 6.687 ( -2.367 -2.987 0.000) 3.811 6.723 ( -0.372 -0.858 0.000) 0.935 6.732 ( -0.303 -1.391 0.000) 1.424 6.838 ( 1.586 -3.872 0.000) 4.184 6.857 ( 0.064 -3.488 0.000) 3.489 7.007 ( 1.463 -4.768 0.000) 4.988 7.063 ( -2.714 -4.643 0.000) 5.378 8.026 ( 0.589 2.225 0.000) 2.302 8.042 ( -0.649 2.450 0.000) 2.534 8.043 ( 1.013 2.356 0.000) 2.565 8.072 ( -1.531 2.885 0.000) 3.266 11.137 ( -0.568 -1.108 0.000) 1.245 11.141 ( -0.789 -1.374 0.000) 1.584 11.210 ( 0.591 -1.645 0.000) 1.748 11.213 ( 0.281 -1.361 0.000) 1.389 15.136 ( 4.271 -4.202 0.000) 5.991 15.222 ( -2.484 -5.121 0.000) 5.692 15.357 ( 1.808 -5.898 0.000) 6.169 15.430 ( -4.391 -6.084 0.000) 7.503 15.772 ( 11.302 -10.649 0.000) 15.529 15.905 ( 8.984 -11.220 0.000) 14.374 15.950 ( -5.296 -9.401 0.000) 10.790 16.101 ( -6.199 -12.752 0.000) 14.179 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.479 ( 0.000 24.197 0.000) 24.197 1.506 ( 0.000 22.699 0.000) 22.699 1.603 ( 0.000 0.226 0.000) 0.226 1.710 ( 0.000 4.727 0.000) 4.727 1.774 ( 0.000 -1.196 0.000) 1.196 1.778 ( 0.000 5.127 0.000) 5.127 1.916 ( 0.000 8.854 0.000) 8.854 2.128 ( 0.000 6.652 0.000) 6.652 2.176 ( 0.000 7.805 0.000) 7.805 2.280 ( 0.000 1.543 0.000) 1.543 2.347 ( 0.000 1.051 0.000) 1.051 2.383 ( 0.000 0.767 0.000) 0.767 2.558 ( 0.000 4.408 0.000) 4.408 2.565 ( 0.000 3.137 0.000) 3.137 2.600 ( 0.000 27.744 0.000) 27.744 2.640 ( 0.000 13.114 0.000) 13.114 2.738 ( 0.000 6.767 0.000) 6.767 2.757 ( 0.000 3.172 0.000) 3.172 2.806 ( 0.000 5.120 0.000) 5.120 2.832 ( 0.000 3.085 0.000) 3.085 2.858 ( 0.000 4.640 0.000) 4.640 2.986 ( 0.000 4.643 0.000) 4.643 2.994 ( 0.000 -1.693 0.000) 1.693 3.038 ( 0.000 -0.624 0.000) 0.624 3.062 ( 0.000 0.220 0.000) 0.220 3.096 ( 0.000 7.948 0.000) 7.948 3.131 ( 0.000 -2.751 0.000) 2.751 3.148 ( 0.000 -1.775 0.000) 1.775 3.196 ( 0.000 1.455 0.000) 1.455 3.297 ( 0.000 1.428 0.000) 1.428 3.368 ( 0.000 -1.194 0.000) 1.194 3.370 ( 0.000 1.762 0.000) 1.762 3.375 ( 0.000 -7.667 0.000) 7.667 3.463 ( 0.000 0.300 0.000) 0.300 3.504 ( 0.000 -6.136 0.000) 6.136 3.534 ( 0.000 4.781 0.000) 4.781 3.561 ( 0.000 5.382 0.000) 5.382 3.616 ( 0.000 -7.184 0.000) 7.184 3.635 ( 0.000 -4.853 0.000) 4.853 3.673 ( 0.000 13.702 0.000) 13.702 3.704 ( 0.000 17.534 0.000) 17.534 3.766 ( 0.000 7.419 0.000) 7.419 3.828 ( 0.000 1.245 0.000) 1.245 3.891 ( 0.000 -6.393 0.000) 6.393 3.906 ( 0.000 2.230 0.000) 2.230 3.911 ( 0.000 0.989 0.000) 0.989 3.940 ( 0.000 6.013 0.000) 6.013 4.124 ( 0.000 -3.544 0.000) 3.544 4.138 ( 0.000 11.511 0.000) 11.511 4.148 ( 0.000 2.906 0.000) 2.906 4.187 ( 0.000 3.709 0.000) 3.709 4.213 ( 0.000 -0.419 0.000) 0.419 4.266 ( 0.000 7.054 0.000) 7.054 4.292 ( 0.000 4.363 0.000) 4.363 4.316 ( 0.000 10.395 0.000) 10.395 4.355 ( 0.000 -2.759 0.000) 2.759 4.433 ( 0.000 10.040 0.000) 10.040 4.458 ( 0.000 -2.550 0.000) 2.550 4.529 ( 0.000 -0.729 0.000) 0.729 4.548 ( 0.000 -3.062 0.000) 3.062 4.608 ( 0.000 0.885 0.000) 0.885 4.617 ( 0.000 -1.276 0.000) 1.276 4.770 ( 0.000 -0.011 0.000) 0.011 4.773 ( 0.000 -6.805 0.000) 6.805 4.855 ( 0.000 3.806 0.000) 3.806 4.875 ( 0.000 1.460 0.000) 1.460 4.893 ( 0.000 0.231 0.000) 0.231 4.927 ( 0.000 3.926 0.000) 3.926 5.031 ( 0.000 5.700 0.000) 5.700 5.144 ( 0.000 6.011 0.000) 6.011 5.163 ( 0.000 -1.670 0.000) 1.670 5.272 ( 0.000 -1.370 0.000) 1.370 5.310 ( 0.000 -0.455 0.000) 0.455 5.403 ( 0.000 1.819 0.000) 1.819 5.451 ( 0.000 1.942 0.000) 1.942 5.463 ( 0.000 -3.370 0.000) 3.370 5.550 ( 0.000 2.881 0.000) 2.881 5.736 ( 0.000 -0.560 0.000) 0.560 5.809 ( 0.000 2.443 0.000) 2.443 5.871 ( 0.000 -0.729 0.000) 0.729 5.906 ( 0.000 -1.735 0.000) 1.735 6.061 ( 0.000 3.933 0.000) 3.933 6.111 ( 0.000 1.535 0.000) 1.535 6.490 ( 0.000 0.059 0.000) 0.059 6.624 ( 0.000 -3.647 0.000) 3.647 6.645 ( 0.000 -2.942 0.000) 2.942 6.729 ( 0.000 -4.382 0.000) 4.382 6.750 ( 0.000 0.351 0.000) 0.351 6.770 ( 0.000 -5.542 0.000) 5.542 6.795 ( 0.000 -3.001 0.000) 3.001 6.902 ( 0.000 -4.842 0.000) 4.842 7.006 ( 0.000 -5.009 0.000) 5.009 8.061 ( 0.000 2.167 0.000) 2.167 8.071 ( 0.000 2.051 0.000) 2.051 8.102 ( 0.000 2.717 0.000) 2.717 8.150 ( 0.000 2.314 0.000) 2.314 11.137 ( 0.000 -0.900 0.000) 0.900 11.141 ( 0.000 -0.787 0.000) 0.787 11.162 ( 0.000 -1.510 0.000) 1.510 11.178 ( 0.000 -1.367 0.000) 1.367 15.009 ( 0.000 -3.375 0.000) 3.375 15.146 ( 0.000 -5.362 0.000) 5.362 15.215 ( 0.000 -6.626 0.000) 6.626 15.352 ( 0.000 -8.581 0.000) 8.581 15.437 ( 0.000 -4.905 0.000) 4.905 15.609 ( 0.000 -9.449 0.000) 9.449 15.819 ( 0.000 -10.298 0.000) 10.298 15.919 ( 0.000 -13.190 0.000) 13.190 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.430 15.020 0.000) 15.026 1.491 ( 0.957 19.636 0.000) 19.659 1.637 ( -4.115 0.711 0.000) 4.176 1.694 ( -5.548 11.459 0.000) 12.732 1.773 ( 6.654 6.690 0.000) 9.436 1.858 ( 2.111 7.193 0.000) 7.497 1.938 ( 3.352 5.655 0.000) 6.574 2.001 ( -2.835 6.918 0.000) 7.477 2.247 ( -0.722 3.090 0.000) 3.174 2.295 ( -2.702 1.622 0.000) 3.152 2.382 ( 4.573 5.334 0.000) 7.026 2.382 ( -2.310 3.415 0.000) 4.123 2.506 ( 1.331 7.280 0.000) 7.401 2.546 ( 2.446 5.495 0.000) 6.014 2.610 ( -6.325 6.523 0.000) 9.085 2.623 ( 3.052 4.140 0.000) 5.143 2.717 ( -2.820 3.111 0.000) 4.199 2.728 ( 1.442 19.097 0.000) 19.152 2.807 ( 0.656 11.160 0.000) 11.180 2.937 ( 4.856 -1.217 0.000) 5.006 2.973 ( 2.896 -0.203 0.000) 2.903 2.974 ( 5.559 4.502 0.000) 7.153 3.013 ( -7.795 7.859 0.000) 11.069 3.062 ( 2.800 10.326 0.000) 10.699 3.065 ( 0.702 1.828 0.000) 1.959 3.084 ( 3.469 0.463 0.000) 3.499 3.123 ( -4.547 0.188 0.000) 4.551 3.164 ( 0.743 3.284 0.000) 3.367 3.175 ( 2.462 -2.828 0.000) 3.749 3.240 ( -2.234 3.474 0.000) 4.131 3.245 ( -3.210 -2.102 0.000) 3.837 3.293 ( -8.402 2.288 0.000) 8.708 3.385 ( 0.235 -0.110 0.000) 0.259 3.439 ( -5.323 -0.040 0.000) 5.323 3.500 ( 2.176 4.027 0.000) 4.577 3.536 ( -0.934 -4.091 0.000) 4.196 3.550 ( 2.329 -5.240 0.000) 5.735 3.630 ( -2.205 -5.537 0.000) 5.960 3.655 ( 3.518 -5.012 0.000) 6.123 3.710 ( 0.627 5.821 0.000) 5.855 3.742 ( 1.291 7.015 0.000) 7.133 3.757 ( -2.022 8.385 0.000) 8.625 3.814 ( 3.261 0.051 0.000) 3.262 3.840 ( -0.168 4.985 0.000) 4.988 3.854 ( -1.776 5.711 0.000) 5.981 3.933 ( -0.731 0.217 0.000) 0.763 3.940 ( -0.613 2.585 0.000) 2.657 4.007 ( -8.583 3.221 0.000) 9.168 4.186 ( 3.431 0.421 0.000) 3.456 4.213 ( 2.267 10.520 0.000) 10.762 4.227 ( 2.861 1.924 0.000) 3.448 4.250 ( 2.523 2.006 0.000) 3.224 4.310 ( 0.474 8.159 0.000) 8.172 4.316 ( 1.967 4.277 0.000) 4.707 4.351 ( -0.449 3.718 0.000) 3.745 4.378 ( -1.185 1.198 0.000) 1.685 4.403 ( 4.030 -3.522 0.000) 5.352 4.469 ( 2.738 3.656 0.000) 4.568 4.514 ( -0.752 -1.252 0.000) 1.460 4.565 ( -1.367 -2.040 0.000) 2.456 4.636 ( -0.057 3.252 0.000) 3.253 4.644 ( 2.637 -3.209 0.000) 4.154 4.684 ( -5.510 -2.009 0.000) 5.865 4.717 ( -3.462 -1.295 0.000) 3.696 4.830 ( 0.484 2.734 0.000) 2.776 4.867 ( -1.176 1.920 0.000) 2.251 4.925 ( 2.307 2.629 0.000) 3.498 4.962 ( 0.100 5.882 0.000) 5.883 5.033 ( 2.028 3.916 0.000) 4.410 5.110 ( -3.171 1.785 0.000) 3.639 5.184 ( 2.405 4.222 0.000) 4.858 5.257 ( -2.056 0.426 0.000) 2.099 5.302 ( -0.013 -1.019 0.000) 1.019 5.351 ( -3.256 0.327 0.000) 3.272 5.466 ( 1.833 1.680 0.000) 2.487 5.479 ( 0.957 -3.452 0.000) 3.582 5.576 ( 1.766 1.019 0.000) 2.039 5.652 ( -4.784 2.057 0.000) 5.207 5.832 ( 1.579 0.737 0.000) 1.743 5.878 ( -2.109 -0.186 0.000) 2.118 5.940 ( 3.653 -1.217 0.000) 3.850 6.007 ( -2.500 0.012 0.000) 2.500 6.253 ( 9.849 3.769 0.000) 10.545 6.483 ( -4.974 1.497 0.000) 5.194 6.605 ( -3.146 -2.489 0.000) 4.011 6.625 ( -0.597 -3.211 0.000) 3.266 6.701 ( -0.479 -2.055 0.000) 2.110 6.711 ( -1.633 -0.719 0.000) 1.784 6.761 ( 1.492 -3.630 0.000) 3.925 6.787 ( -0.594 -3.509 0.000) 3.558 6.911 ( 1.333 -5.006 0.000) 5.181 6.968 ( -2.852 -5.052 0.000) 5.802 8.071 ( 0.785 2.319 0.000) 2.448 8.088 ( 1.341 2.198 0.000) 2.575 8.091 ( -0.836 2.590 0.000) 2.721 8.125 ( -1.694 2.446 0.000) 2.976 11.120 ( -0.700 -0.801 0.000) 1.064 11.120 ( -0.824 -0.606 0.000) 1.023 11.179 ( 0.700 -1.526 0.000) 1.679 11.186 ( 0.155 -1.466 0.000) 1.475 15.052 ( 3.217 -4.157 0.000) 5.256 15.119 ( -2.132 -5.215 0.000) 5.634 15.233 ( 1.705 -6.716 0.000) 6.929 15.298 ( -3.752 -7.365 0.000) 8.265 15.579 ( 9.507 -8.981 0.000) 13.079 15.697 ( 6.460 -10.274 0.000) 12.136 15.756 ( -5.380 -10.192 0.000) 11.525 15.851 ( -5.663 -12.543 0.000) 13.762 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.618 ( 0.000 1.224 0.000) 1.224 1.737 ( 0.000 -1.479 0.000) 1.479 1.770 ( 0.000 2.130 0.000) 2.130 1.806 ( 0.000 5.524 0.000) 5.524 1.927 ( 0.000 20.581 0.000) 20.581 1.951 ( 0.000 14.406 0.000) 14.406 2.079 ( 0.000 7.057 0.000) 7.057 2.245 ( 0.000 3.953 0.000) 3.953 2.298 ( 0.000 4.591 0.000) 4.591 2.323 ( 0.000 -1.116 0.000) 1.116 2.326 ( 0.000 5.220 0.000) 5.220 2.412 ( 0.000 1.952 0.000) 1.952 2.615 ( 0.000 2.050 0.000) 2.050 2.657 ( 0.000 4.921 0.000) 4.921 2.706 ( 0.000 4.836 0.000) 4.836 2.781 ( 0.000 -4.216 0.000) 4.216 2.833 ( 0.000 3.181 0.000) 3.181 2.834 ( 0.000 4.787 0.000) 4.787 2.919 ( 0.000 7.011 0.000) 7.011 2.942 ( 0.000 -2.938 0.000) 2.938 2.957 ( 0.000 -2.246 0.000) 2.246 2.968 ( 0.000 1.773 0.000) 1.773 3.044 ( 0.000 0.519 0.000) 0.519 3.050 ( 0.000 1.348 0.000) 1.348 3.081 ( 0.000 -0.920 0.000) 0.920 3.131 ( 0.000 2.990 0.000) 2.990 3.143 ( 0.000 -2.651 0.000) 2.651 3.208 ( 0.000 0.909 0.000) 0.909 3.209 ( 0.000 -8.633 0.000) 8.633 3.288 ( 0.000 -3.367 0.000) 3.367 3.321 ( 0.000 -2.898 0.000) 2.898 3.349 ( 0.000 -4.267 0.000) 4.267 3.352 ( 0.000 28.622 0.000) 28.622 3.395 ( 0.000 -1.257 0.000) 1.257 3.457 ( 0.000 -8.475 0.000) 8.475 3.477 ( 0.000 0.739 0.000) 0.739 3.508 ( 0.000 -7.540 0.000) 7.540 3.578 ( 0.000 2.299 0.000) 2.299 3.690 ( 0.000 5.615 0.000) 5.615 3.693 ( 0.000 -9.297 0.000) 9.297 3.829 ( 0.000 -7.785 0.000) 7.785 3.853 ( 0.000 0.732 0.000) 0.732 3.918 ( 0.000 -1.281 0.000) 1.281 3.926 ( 0.000 3.838 0.000) 3.838 3.998 ( 0.000 13.044 0.000) 13.044 4.066 ( 0.000 11.167 0.000) 11.167 4.081 ( 0.000 10.933 0.000) 10.933 4.122 ( 0.000 5.224 0.000) 5.224 4.188 ( 0.000 3.814 0.000) 3.814 4.192 ( 0.000 1.132 0.000) 1.132 4.269 ( 0.000 -2.416 0.000) 2.416 4.283 ( 0.000 0.248 0.000) 0.248 4.308 ( 0.000 2.253 0.000) 2.253 4.330 ( 0.000 2.796 0.000) 2.796 4.395 ( 0.000 -3.363 0.000) 3.363 4.401 ( 0.000 2.811 0.000) 2.811 4.441 ( 0.000 6.957 0.000) 6.957 4.487 ( 0.000 -3.402 0.000) 3.402 4.530 ( 0.000 5.028 0.000) 5.028 4.612 ( 0.000 1.439 0.000) 1.439 4.655 ( 0.000 7.726 0.000) 7.726 4.684 ( 0.000 3.044 0.000) 3.044 4.762 ( 0.000 5.345 0.000) 5.345 4.782 ( 0.000 1.652 0.000) 1.652 4.856 ( 0.000 -4.587 0.000) 4.587 4.879 ( 0.000 -1.966 0.000) 1.966 4.974 ( 0.000 7.954 0.000) 7.954 4.997 ( 0.000 3.490 0.000) 3.490 5.149 ( 0.000 0.333 0.000) 0.333 5.180 ( 0.000 10.062 0.000) 10.062 5.240 ( 0.000 -1.429 0.000) 1.429 5.254 ( 0.000 4.452 0.000) 4.452 5.271 ( 0.000 -2.336 0.000) 2.336 5.397 ( 0.000 -2.965 0.000) 2.965 5.426 ( 0.000 0.639 0.000) 0.639 5.514 ( 0.000 3.033 0.000) 3.033 5.617 ( 0.000 3.943 0.000) 3.943 5.731 ( 0.000 0.142 0.000) 0.142 5.819 ( 0.000 -1.953 0.000) 1.953 5.874 ( 0.000 -0.991 0.000) 0.991 5.931 ( 0.000 8.029 0.000) 8.029 6.085 ( 0.000 -1.324 0.000) 1.324 6.087 ( 0.000 -4.428 0.000) 4.428 6.497 ( 0.000 0.736 0.000) 0.736 6.569 ( 0.000 -6.056 0.000) 6.056 6.569 ( 0.000 -1.828 0.000) 1.828 6.644 ( 0.000 -6.356 0.000) 6.356 6.649 ( 0.000 -3.762 0.000) 3.762 6.748 ( 0.000 -1.706 0.000) 1.706 6.764 ( 0.000 1.059 0.000) 1.059 6.816 ( 0.000 -3.862 0.000) 3.862 6.914 ( 0.000 -4.390 0.000) 4.390 8.099 ( 0.000 1.623 0.000) 1.623 8.105 ( 0.000 1.420 0.000) 1.420 8.150 ( 0.000 2.219 0.000) 2.219 8.185 ( 0.000 1.271 0.000) 1.271 11.125 ( 0.000 -0.389 0.000) 0.389 11.129 ( 0.000 -0.381 0.000) 0.381 11.139 ( 0.000 -0.914 0.000) 0.914 11.154 ( 0.000 -1.141 0.000) 1.141 14.958 ( 0.000 -1.625 0.000) 1.625 15.058 ( 0.000 -3.437 0.000) 3.437 15.093 ( 0.000 -5.755 0.000) 5.755 15.192 ( 0.000 -7.687 0.000) 7.687 15.354 ( 0.000 -3.398 0.000) 3.398 15.447 ( 0.000 -7.065 0.000) 7.065 15.639 ( 0.000 -7.903 0.000) 7.903 15.689 ( 0.000 -10.138 0.000) 10.138 ======================= Grid point 13 (10/36) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -0.128 0.719 0.000) 0.731 1.641 ( -3.019 6.312 0.000) 6.997 1.797 ( 5.992 2.522 0.000) 6.501 1.843 ( 0.345 3.619 0.000) 3.635 1.883 ( -3.126 13.299 0.000) 13.661 1.975 ( -7.289 6.599 0.000) 9.832 2.128 ( 7.828 10.117 0.000) 12.791 2.213 ( -0.247 10.060 0.000) 10.063 2.312 ( 2.722 6.210 0.000) 6.780 2.343 ( 2.293 4.156 0.000) 4.746 2.450 ( 0.649 3.369 0.000) 3.431 2.468 ( 3.163 4.028 0.000) 5.122 2.607 ( 0.521 1.364 0.000) 1.460 2.619 ( -2.568 5.733 0.000) 6.282 2.685 ( 3.064 3.579 0.000) 4.711 2.722 ( -3.859 1.879 0.000) 4.292 2.752 ( -1.709 4.312 0.000) 4.638 2.807 ( -6.500 1.048 0.000) 6.584 2.882 ( 0.077 -3.176 0.000) 3.176 2.926 ( -1.835 -2.976 0.000) 3.496 2.982 ( 1.456 -3.023 0.000) 3.356 3.034 ( -2.204 -0.058 0.000) 2.205 3.044 ( 0.417 -0.833 0.000) 0.932 3.059 ( 2.122 2.669 0.000) 3.410 3.103 ( -1.133 -1.782 0.000) 2.111 3.127 ( 4.017 -0.990 0.000) 4.137 3.150 ( 1.780 0.547 0.000) 1.862 3.221 ( -2.873 1.025 0.000) 3.051 3.244 ( 5.566 1.209 0.000) 5.696 3.283 ( -0.655 -0.782 0.000) 1.021 3.313 ( 3.011 -3.668 0.000) 4.745 3.319 ( -5.829 0.492 0.000) 5.849 3.394 ( 2.717 -5.235 0.000) 5.898 3.404 ( 0.999 12.061 0.000) 12.103 3.462 ( -2.743 -3.874 0.000) 4.746 3.494 ( 2.451 -1.198 0.000) 2.728 3.500 ( -3.607 2.600 0.000) 4.446 3.540 ( 4.229 -6.135 0.000) 7.451 3.624 ( -4.620 10.029 0.000) 11.042 3.649 ( -3.104 -5.372 0.000) 6.204 3.790 ( -2.668 -2.357 0.000) 3.560 3.796 ( -1.878 -7.423 0.000) 7.657 3.930 ( 1.307 7.211 0.000) 7.329 3.972 ( 1.064 9.921 0.000) 9.978 4.018 ( 0.077 5.650 0.000) 5.651 4.052 ( -1.852 9.047 0.000) 9.235 4.103 ( 1.550 10.973 0.000) 11.082 4.112 ( 0.296 4.092 0.000) 4.102 4.187 ( 0.628 3.531 0.000) 3.586 4.210 ( 0.738 -1.834 0.000) 1.976 4.243 ( 0.379 -1.776 0.000) 1.816 4.294 ( -3.549 -0.915 0.000) 3.665 4.300 ( 0.820 -2.422 0.000) 2.557 4.337 ( -2.451 -3.329 0.000) 4.134 4.371 ( 3.036 2.200 0.000) 3.749 4.429 ( -0.974 5.549 0.000) 5.634 4.449 ( 3.157 1.856 0.000) 3.662 4.509 ( -1.657 1.975 0.000) 2.578 4.557 ( 5.464 3.438 0.000) 6.455 4.638 ( 0.195 6.539 0.000) 6.542 4.663 ( 1.163 4.517 0.000) 4.665 4.725 ( -3.539 1.944 0.000) 4.038 4.726 ( 1.948 4.636 0.000) 5.029 4.743 ( -1.199 6.370 0.000) 6.482 4.872 ( -0.488 -1.441 0.000) 1.521 4.885 ( -3.696 3.471 0.000) 5.071 4.950 ( 6.165 -1.161 0.000) 6.273 5.037 ( 0.533 1.994 0.000) 2.064 5.140 ( -0.800 1.933 0.000) 2.092 5.148 ( -2.565 5.950 0.000) 6.479 5.263 ( 2.137 -0.479 0.000) 2.190 5.276 ( 0.661 1.204 0.000) 1.374 5.288 ( 0.840 5.968 0.000) 6.027 5.333 ( -3.815 -2.526 0.000) 4.575 5.430 ( 1.441 -1.308 0.000) 1.946 5.493 ( -2.321 0.838 0.000) 2.467 5.638 ( 2.243 4.725 0.000) 5.230 5.702 ( -2.431 2.525 0.000) 3.505 5.850 ( 1.749 -0.490 0.000) 1.817 5.874 ( -0.253 0.371 0.000) 0.449 5.931 ( 0.549 2.964 0.000) 3.015 5.977 ( -3.570 -2.892 0.000) 4.594 6.260 ( 9.208 -3.230 0.000) 9.758 6.471 ( -7.311 -4.465 0.000) 8.566 6.546 ( 1.749 -1.794 0.000) 2.506 6.575 ( 0.092 -1.561 0.000) 1.564 6.651 ( 1.410 -2.975 0.000) 3.293 6.665 ( 0.650 -3.488 0.000) 3.549 6.735 ( -1.539 0.475 0.000) 1.611 6.735 ( -0.898 -1.604 0.000) 1.838 6.822 ( 1.073 -4.070 0.000) 4.209 6.876 ( -2.845 -4.363 0.000) 5.209 8.111 ( 1.014 1.782 0.000) 2.050 8.124 ( 1.465 1.429 0.000) 2.047 8.137 ( -1.044 2.074 0.000) 2.322 8.163 ( -1.664 1.398 0.000) 2.173 11.112 ( -0.451 -0.036 0.000) 0.453 11.114 ( -0.673 -0.003 0.000) 0.673 11.153 ( 0.553 -1.242 0.000) 1.360 11.158 ( 0.066 -1.327 0.000) 1.328 14.987 ( 2.138 -2.342 0.000) 3.171 15.035 ( -1.730 -3.253 0.000) 3.684 15.109 ( 1.411 -5.919 0.000) 6.085 15.158 ( -2.553 -6.873 0.000) 7.332 15.438 ( 6.445 -5.398 0.000) 8.407 15.520 ( 5.147 -7.847 0.000) 9.385 15.580 ( -4.896 -7.500 0.000) 8.957 15.637 ( -4.265 -9.350 0.000) 10.277 ======================= Grid point 15 (11/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.650 ( 0.000 2.138 0.000) 2.138 1.696 ( 0.000 -2.471 0.000) 2.471 1.809 ( 0.000 2.039 0.000) 2.039 1.840 ( 0.000 -0.643 0.000) 0.643 2.152 ( 0.000 4.633 0.000) 4.633 2.168 ( 0.000 2.083 0.000) 2.083 2.229 ( 0.000 7.458 0.000) 7.458 2.273 ( 0.000 0.080 0.000) 0.080 2.358 ( 0.000 4.606 0.000) 4.606 2.407 ( 0.000 9.780 0.000) 9.780 2.426 ( 0.000 -1.277 0.000) 1.277 2.475 ( 0.000 7.730 0.000) 7.730 2.617 ( 0.000 -2.657 0.000) 2.657 2.649 ( 0.000 -9.149 0.000) 9.149 2.751 ( 0.000 4.987 0.000) 4.987 2.789 ( 0.000 2.620 0.000) 2.620 2.863 ( 0.000 -1.631 0.000) 1.631 2.883 ( 0.000 -4.176 0.000) 4.176 2.888 ( 0.000 3.040 0.000) 3.040 2.948 ( 0.000 -2.755 0.000) 2.755 2.958 ( 0.000 4.099 0.000) 4.099 3.018 ( 0.000 -1.262 0.000) 1.262 3.024 ( 0.000 -0.812 0.000) 0.812 3.040 ( 0.000 -4.963 0.000) 4.963 3.105 ( 0.000 2.584 0.000) 2.584 3.121 ( 0.000 5.928 0.000) 5.928 3.133 ( 0.000 5.102 0.000) 5.102 3.189 ( 0.000 -5.660 0.000) 5.660 3.204 ( 0.000 0.042 0.000) 0.042 3.250 ( 0.000 -0.684 0.000) 0.684 3.289 ( 0.000 -0.790 0.000) 0.790 3.307 ( 0.000 2.830 0.000) 2.830 3.312 ( 0.000 -1.241 0.000) 1.241 3.360 ( 0.000 -6.602 0.000) 6.602 3.383 ( 0.000 -2.008 0.000) 2.008 3.467 ( 0.000 -10.842 0.000) 10.842 3.522 ( 0.000 4.634 0.000) 4.634 3.655 ( 0.000 -8.493 0.000) 8.493 3.655 ( 0.000 5.162 0.000) 5.162 3.727 ( 0.000 2.044 0.000) 2.044 3.773 ( 0.000 2.674 0.000) 2.674 3.835 ( 0.000 -4.298 0.000) 4.298 3.873 ( 0.000 4.646 0.000) 4.646 3.942 ( 0.000 -1.250 0.000) 1.250 4.155 ( 0.000 -0.227 0.000) 0.227 4.170 ( 0.000 -2.282 0.000) 2.282 4.188 ( 0.000 5.537 0.000) 5.537 4.225 ( 0.000 10.167 0.000) 10.167 4.233 ( 0.000 2.793 0.000) 2.793 4.255 ( 0.000 -1.512 0.000) 1.512 4.290 ( 0.000 -3.590 0.000) 3.590 4.319 ( 0.000 1.149 0.000) 1.149 4.342 ( 0.000 5.596 0.000) 5.596 4.377 ( 0.000 1.065 0.000) 1.065 4.384 ( 0.000 9.015 0.000) 9.015 4.416 ( 0.000 0.282 0.000) 0.282 4.446 ( 0.000 -0.100 0.000) 0.100 4.595 ( 0.000 -0.380 0.000) 0.380 4.633 ( 0.000 1.808 0.000) 1.808 4.657 ( 0.000 3.005 0.000) 3.005 4.705 ( 0.000 1.903 0.000) 1.903 4.716 ( 0.000 -3.336 0.000) 3.336 4.745 ( 0.000 0.821 0.000) 0.821 4.809 ( 0.000 -5.207 0.000) 5.207 4.823 ( 0.000 1.888 0.000) 1.888 4.838 ( 0.000 0.947 0.000) 0.947 5.058 ( 0.000 2.550 0.000) 2.550 5.073 ( 0.000 1.696 0.000) 1.696 5.184 ( 0.000 3.238 0.000) 3.238 5.222 ( 0.000 -0.096 0.000) 0.096 5.235 ( 0.000 -1.337 0.000) 1.337 5.255 ( 0.000 -3.472 0.000) 3.472 5.399 ( 0.000 2.254 0.000) 2.254 5.405 ( 0.000 10.621 0.000) 10.621 5.428 ( 0.000 -0.566 0.000) 0.566 5.528 ( 0.000 -2.281 0.000) 2.281 5.719 ( 0.000 7.464 0.000) 7.464 5.744 ( 0.000 1.198 0.000) 1.198 5.777 ( 0.000 -2.139 0.000) 2.139 5.866 ( 0.000 -3.015 0.000) 3.015 5.971 ( 0.000 -3.497 0.000) 3.497 6.022 ( 0.000 -4.638 0.000) 4.638 6.137 ( 0.000 12.606 0.000) 12.606 6.383 ( 0.000 -12.116 0.000) 12.116 6.519 ( 0.000 1.633 0.000) 1.633 6.558 ( 0.000 0.618 0.000) 0.618 6.562 ( 0.000 -2.865 0.000) 2.865 6.588 ( 0.000 -2.452 0.000) 2.452 6.733 ( 0.000 0.226 0.000) 0.226 6.757 ( 0.000 -2.207 0.000) 2.207 6.792 ( 0.000 1.925 0.000) 1.925 6.840 ( 0.000 -3.157 0.000) 3.157 8.121 ( 0.000 0.680 0.000) 0.680 8.124 ( 0.000 0.427 0.000) 0.427 8.184 ( 0.000 1.257 0.000) 1.257 8.197 ( 0.000 -0.025 0.000) 0.025 11.122 ( 0.000 0.045 0.000) 0.045 11.126 ( 0.000 -0.428 0.000) 0.428 11.127 ( 0.000 0.174 0.000) 0.174 11.136 ( 0.000 -0.717 0.000) 0.717 14.953 ( 0.000 1.096 0.000) 1.096 15.000 ( 0.000 -3.771 0.000) 3.771 15.025 ( 0.000 0.244 0.000) 0.244 15.071 ( 0.000 -4.496 0.000) 4.496 15.316 ( 0.000 -0.388 0.000) 0.388 15.345 ( 0.000 -3.416 0.000) 3.416 15.533 ( 0.000 -2.625 0.000) 2.625 15.547 ( 0.000 -4.165 0.000) 4.165 ======================= Grid point 16 (12/36) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.877 3.370 0.000) 3.857 1.737 ( -3.836 4.573 0.000) 5.968 1.747 ( 3.720 -4.164 0.000) 5.584 1.822 ( -2.171 -3.835 0.000) 4.407 2.134 ( -1.690 7.452 0.000) 7.641 2.152 ( -3.500 10.792 0.000) 11.346 2.214 ( 3.235 -0.499 0.000) 3.273 2.264 ( -1.153 -1.523 0.000) 1.910 2.445 ( 6.453 4.357 0.000) 7.786 2.469 ( 4.202 5.192 0.000) 6.680 2.487 ( 3.640 -0.097 0.000) 3.641 2.572 ( -2.177 -4.446 0.000) 4.950 2.613 ( 6.792 10.666 0.000) 12.645 2.714 ( -3.448 5.235 0.000) 6.269 2.724 ( 2.962 -0.511 0.000) 3.006 2.788 ( 1.405 1.942 0.000) 2.397 2.808 ( -1.722 0.234 0.000) 1.738 2.837 ( -3.916 3.413 0.000) 5.195 2.855 ( -3.605 -2.128 0.000) 4.186 2.865 ( -4.194 -1.402 0.000) 4.422 2.934 ( 0.178 -1.071 0.000) 1.085 2.971 ( -2.991 -1.609 0.000) 3.397 3.014 ( -1.184 -5.943 0.000) 6.060 3.018 ( -1.606 -2.813 0.000) 3.239 3.118 ( 1.697 1.722 0.000) 2.418 3.147 ( 3.319 1.698 0.000) 3.728 3.160 ( 0.088 1.767 0.000) 1.769 3.214 ( -0.605 -2.962 0.000) 3.023 3.222 ( 1.144 -1.605 0.000) 1.971 3.271 ( -3.517 2.682 0.000) 4.423 3.275 ( 1.892 -1.649 0.000) 2.510 3.314 ( 0.189 -2.519 0.000) 2.526 3.350 ( 1.997 -1.478 0.000) 2.484 3.350 ( 2.338 1.949 0.000) 3.044 3.406 ( -0.820 -3.317 0.000) 3.416 3.441 ( -1.885 -6.807 0.000) 7.063 3.483 ( 2.220 2.755 0.000) 3.538 3.585 ( -4.687 3.211 0.000) 5.682 3.610 ( -2.029 -8.732 0.000) 8.964 3.659 ( -5.306 -2.803 0.000) 6.001 3.795 ( 1.824 6.227 0.000) 6.489 3.838 ( -1.880 8.193 0.000) 8.406 3.917 ( 4.734 -6.422 0.000) 7.979 3.979 ( 0.613 -5.571 0.000) 5.605 4.168 ( 1.047 -0.695 0.000) 1.257 4.169 ( -1.195 5.925 0.000) 6.045 4.173 ( 0.660 -0.414 0.000) 0.779 4.202 ( -1.460 3.870 0.000) 4.136 4.224 ( -1.785 5.204 0.000) 5.501 4.227 ( -3.566 -0.058 0.000) 3.567 4.241 ( 2.193 2.560 0.000) 3.370 4.306 ( -1.612 0.943 0.000) 1.868 4.340 ( 0.950 4.219 0.000) 4.325 4.366 ( -1.040 4.285 0.000) 4.410 4.391 ( 0.810 -0.936 0.000) 1.238 4.409 ( -0.673 -1.977 0.000) 2.089 4.562 ( 3.907 6.677 0.000) 7.736 4.599 ( -1.161 6.281 0.000) 6.387 4.644 ( 3.985 2.035 0.000) 4.475 4.695 ( 0.152 -2.010 0.000) 2.015 4.737 ( 1.824 3.707 0.000) 4.131 4.756 ( -1.173 0.973 0.000) 1.524 4.775 ( 2.892 0.462 0.000) 2.929 4.800 ( 4.164 -5.156 0.000) 6.628 4.842 ( 0.899 3.286 0.000) 3.407 4.898 ( 5.138 -3.023 0.000) 5.962 4.965 ( -6.839 4.334 0.000) 8.097 5.034 ( -4.342 -2.338 0.000) 4.932 5.189 ( 0.198 3.120 0.000) 3.127 5.200 ( -1.462 1.214 0.000) 1.901 5.228 ( 0.714 -1.796 0.000) 1.933 5.260 ( -1.018 -4.125 0.000) 4.248 5.389 ( 0.395 3.602 0.000) 3.624 5.399 ( -0.535 7.282 0.000) 7.301 5.422 ( 0.648 -0.280 0.000) 0.706 5.487 ( -3.304 -1.916 0.000) 3.819 5.735 ( 0.888 5.348 0.000) 5.421 5.744 ( 0.029 2.293 0.000) 2.293 5.800 ( 1.746 -3.358 0.000) 3.785 5.846 ( -1.939 -5.224 0.000) 5.572 5.983 ( 3.383 6.103 0.000) 6.978 6.084 ( -4.228 11.160 0.000) 11.934 6.140 ( 7.432 -8.422 0.000) 11.232 6.308 ( -6.170 -11.033 0.000) 12.641 6.552 ( 2.078 1.527 0.000) 2.579 6.570 ( 0.574 0.886 0.000) 1.056 6.594 ( 1.906 -2.719 0.000) 3.321 6.605 ( 0.875 -2.611 0.000) 2.754 6.727 ( -0.079 0.659 0.000) 0.664 6.757 ( -2.394 1.764 0.000) 2.974 6.758 ( 0.634 -2.510 0.000) 2.589 6.804 ( -2.704 -3.089 0.000) 4.105 8.137 ( 1.233 0.811 0.000) 1.476 8.141 ( 1.403 0.346 0.000) 1.445 8.168 ( -1.273 1.093 0.000) 1.678 8.178 ( -1.501 0.135 0.000) 1.507 11.117 ( -0.131 0.553 0.000) 0.568 11.120 ( -0.361 0.568 0.000) 0.673 11.132 ( 0.230 -0.939 0.000) 0.967 11.135 ( -0.091 -1.021 0.000) 1.025 14.970 ( 1.348 0.676 0.000) 1.508 15.004 ( -1.476 0.286 0.000) 1.503 15.013 ( 1.134 -3.764 0.000) 3.931 15.048 ( -1.668 -4.194 0.000) 4.513 15.377 ( 4.634 -0.884 0.000) 4.718 15.405 ( 4.383 -3.825 0.000) 5.817 15.485 ( -3.966 -2.096 0.000) 4.486 15.504 ( -3.561 -4.108 0.000) 5.437 ======================= Grid point 33 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 0.000 26.427) 26.427 0.501 ( 0.000 0.000 25.653) 25.653 0.914 ( 0.000 0.000 43.411) 43.411 1.344 ( 0.000 0.000 -16.939) 16.939 1.468 ( 0.000 0.000 -16.942) 16.942 1.626 ( 0.000 0.000 -5.150) 5.150 1.637 ( 0.000 0.000 3.295) 3.295 1.637 ( 0.000 0.000 14.327) 14.327 1.660 ( 0.000 0.000 3.446) 3.446 1.962 ( 0.000 0.000 1.051) 1.051 1.987 ( 0.000 0.000 4.665) 4.665 2.048 ( 0.000 0.000 -1.702) 1.702 2.145 ( 0.000 0.000 2.058) 2.058 2.311 ( 0.000 0.000 -1.614) 1.614 2.367 ( 0.000 0.000 -4.405) 4.405 2.370 ( 0.000 0.000 4.446) 4.446 2.406 ( 0.000 0.000 1.040) 1.040 2.611 ( 0.000 0.000 -1.469) 1.469 2.629 ( 0.000 0.000 6.400) 6.400 2.664 ( 0.000 0.000 1.166) 1.166 2.691 ( 0.000 0.000 6.736) 6.736 2.769 ( 0.000 0.000 0.956) 0.956 2.774 ( 0.000 0.000 -15.107) 15.107 2.881 ( 0.000 0.000 -7.023) 7.023 2.885 ( 0.000 0.000 -2.583) 2.583 2.991 ( 0.000 0.000 -1.791) 1.791 3.035 ( 0.000 0.000 -1.879) 1.879 3.076 ( 0.000 0.000 1.279) 1.279 3.090 ( 0.000 0.000 -4.205) 4.205 3.111 ( 0.000 0.000 -10.246) 10.246 3.193 ( 0.000 0.000 0.568) 0.568 3.266 ( 0.000 0.000 -0.709) 0.709 3.342 ( 0.000 0.000 -3.974) 3.974 3.368 ( 0.000 0.000 4.180) 4.180 3.410 ( 0.000 0.000 -3.877) 3.877 3.439 ( 0.000 0.000 1.547) 1.547 3.450 ( 0.000 0.000 3.959) 3.959 3.526 ( 0.000 0.000 1.338) 1.338 3.548 ( 0.000 0.000 -0.329) 0.329 3.574 ( 0.000 0.000 -1.675) 1.675 3.712 ( 0.000 0.000 -3.422) 3.422 3.719 ( 0.000 0.000 -7.436) 7.436 3.724 ( 0.000 0.000 2.319) 2.319 3.725 ( 0.000 0.000 2.065) 2.065 3.772 ( 0.000 0.000 -7.688) 7.688 3.889 ( 0.000 0.000 4.430) 4.430 3.919 ( 0.000 0.000 -4.512) 4.512 3.995 ( 0.000 0.000 0.691) 0.691 4.004 ( 0.000 0.000 0.354) 0.354 4.016 ( 0.000 0.000 -0.924) 0.924 4.052 ( 0.000 0.000 -2.540) 2.540 4.070 ( 0.000 0.000 -2.154) 2.154 4.198 ( 0.000 0.000 4.518) 4.518 4.276 ( 0.000 0.000 2.271) 2.271 4.329 ( 0.000 0.000 0.029) 0.029 4.331 ( 0.000 0.000 -0.060) 0.060 4.548 ( 0.000 0.000 -0.478) 0.478 4.560 ( 0.000 0.000 -0.922) 0.922 4.598 ( 0.000 0.000 0.643) 0.643 4.600 ( 0.000 0.000 0.556) 0.556 4.613 ( 0.000 0.000 0.835) 0.835 4.641 ( 0.000 0.000 0.282) 0.282 4.663 ( 0.000 0.000 3.409) 3.409 4.690 ( 0.000 0.000 -1.989) 1.989 4.733 ( 0.000 0.000 -1.378) 1.378 4.821 ( 0.000 0.000 -0.730) 0.730 4.846 ( 0.000 0.000 4.481) 4.481 4.947 ( 0.000 0.000 -0.419) 0.419 4.990 ( 0.000 0.000 13.894) 13.894 5.062 ( 0.000 0.000 -0.127) 0.127 5.179 ( 0.000 0.000 -1.898) 1.898 5.294 ( 0.000 0.000 1.167) 1.167 5.349 ( 0.000 0.000 -2.187) 2.187 5.421 ( 0.000 0.000 5.885) 5.885 5.550 ( 0.000 0.000 0.439) 0.439 5.570 ( 0.000 0.000 -11.675) 11.675 5.623 ( 0.000 0.000 1.029) 1.029 5.670 ( 0.000 0.000 -0.916) 0.916 5.703 ( 0.000 0.000 5.745) 5.745 5.715 ( 0.000 0.000 0.960) 0.960 5.760 ( 0.000 0.000 -0.891) 0.891 5.869 ( 0.000 0.000 0.702) 0.702 5.927 ( 0.000 0.000 7.550) 7.550 6.235 ( 0.000 0.000 -5.681) 5.681 6.493 ( 0.000 0.000 -0.683) 0.683 6.635 ( 0.000 0.000 -6.773) 6.773 6.779 ( 0.000 0.000 -0.922) 0.922 6.867 ( 0.000 0.000 -2.910) 2.910 6.942 ( 0.000 0.000 5.501) 5.501 7.032 ( 0.000 0.000 5.590) 5.590 7.089 ( 0.000 0.000 -1.234) 1.234 7.180 ( 0.000 0.000 -1.903) 1.903 7.972 ( 0.000 0.000 0.151) 0.151 7.980 ( 0.000 0.000 -0.166) 0.166 7.994 ( 0.000 0.000 0.168) 0.168 8.002 ( 0.000 0.000 -0.163) 0.163 11.180 ( 0.000 0.000 0.220) 0.220 11.189 ( 0.000 0.000 -0.108) 0.108 11.233 ( 0.000 0.000 0.032) 0.032 11.241 ( 0.000 0.000 -0.199) 0.199 15.383 ( 0.000 0.000 1.959) 1.959 15.455 ( 0.000 0.000 -1.103) 1.103 15.493 ( 0.000 0.000 2.711) 2.711 15.629 ( 0.000 0.000 -2.850) 2.850 15.689 ( 0.000 0.000 5.497) 5.497 15.949 ( 0.000 0.000 -5.105) 5.105 16.434 ( 0.000 0.000 -0.364) 0.364 16.435 ( 0.000 0.000 -0.622) 0.622 ======================= Grid point 34 (14/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.735 ( 21.242 0.000 13.532) 25.186 0.766 ( 18.789 0.000 16.216) 24.819 1.221 ( -18.699 0.000 7.504) 20.149 1.243 ( -19.736 0.000 5.477) 20.482 1.342 ( 24.771 0.000 24.443) 34.801 1.469 ( 6.380 0.000 -13.574) 14.998 1.532 ( 4.234 0.000 -7.800) 8.875 1.676 ( -8.919 0.000 -9.535) 13.057 1.800 ( -2.146 0.000 -10.438) 10.656 1.934 ( 6.596 0.000 3.013) 7.251 2.027 ( -17.681 0.000 0.517) 17.689 2.078 ( 7.721 0.000 4.985) 9.190 2.148 ( -9.885 0.000 5.759) 11.440 2.163 ( 7.639 0.000 5.269) 9.280 2.250 ( -3.509 0.000 -2.584) 4.358 2.318 ( 2.244 0.000 5.411) 5.858 2.394 ( -2.265 0.000 2.467) 3.349 2.447 ( -8.996 0.000 10.110) 13.533 2.512 ( -6.835 0.000 1.222) 6.944 2.621 ( -12.488 0.000 3.347) 12.929 2.695 ( 4.058 0.000 -1.849) 4.459 2.728 ( 7.590 0.000 3.272) 8.265 2.849 ( -7.337 0.000 -5.097) 8.934 2.869 ( 4.007 0.000 -2.726) 4.846 2.899 ( 1.733 0.000 -3.088) 3.541 2.974 ( -2.054 0.000 -1.520) 2.555 3.001 ( -3.514 0.000 -3.021) 4.634 3.056 ( -3.034 0.000 -4.776) 5.658 3.079 ( 10.563 0.000 -8.284) 13.424 3.233 ( -0.107 0.000 -7.481) 7.482 3.252 ( 1.165 0.000 0.525) 1.278 3.303 ( 2.809 0.000 0.586) 2.869 3.317 ( -2.709 0.000 -2.043) 3.393 3.378 ( -0.693 0.000 -1.427) 1.587 3.427 ( 3.052 0.000 -1.387) 3.352 3.451 ( 2.790 0.000 -6.343) 6.930 3.543 ( 0.338 0.000 0.819) 0.886 3.552 ( 0.687 0.000 0.904) 1.135 3.559 ( 5.499 0.000 -1.299) 5.651 3.616 ( -1.232 0.000 -4.015) 4.200 3.693 ( 4.800 0.000 0.763) 4.860 3.699 ( -1.147 0.000 1.686) 2.039 3.703 ( -1.231 0.000 1.576) 2.000 3.789 ( -1.957 0.000 -5.438) 5.780 3.837 ( 5.027 0.000 -6.913) 8.548 3.924 ( 2.414 0.000 2.689) 3.614 3.938 ( -1.483 0.000 -5.825) 6.011 3.948 ( -2.105 0.000 1.805) 2.773 3.977 ( -1.980 0.000 0.800) 2.136 3.984 ( -3.423 0.000 -0.470) 3.455 4.064 ( 0.822 0.000 -2.126) 2.279 4.076 ( -0.012 0.000 -2.117) 2.117 4.218 ( 2.337 0.000 3.585) 4.280 4.279 ( -1.552 0.000 2.738) 3.147 4.335 ( 0.385 0.000 0.069) 0.391 4.337 ( 0.292 0.000 0.047) 0.296 4.531 ( -0.402 0.000 0.087) 0.411 4.539 ( -0.774 0.000 0.698) 1.043 4.542 ( -1.182 0.000 -0.346) 1.232 4.576 ( -2.302 0.000 0.584) 2.375 4.609 ( 0.845 0.000 0.219) 0.873 4.616 ( 0.344 0.000 -0.066) 0.351 4.649 ( 2.504 0.000 1.282) 2.813 4.714 ( 2.961 0.000 -1.158) 3.180 4.742 ( -0.044 0.000 -1.136) 1.137 4.766 ( -3.493 0.000 4.121) 5.402 4.873 ( 2.782 0.000 -1.839) 3.334 4.947 ( -1.868 0.000 -0.662) 1.982 5.046 ( -0.227 0.000 2.068) 2.080 5.071 ( -0.147 0.000 5.933) 5.934 5.161 ( 3.042 0.000 0.368) 3.064 5.262 ( -4.289 0.000 0.264) 4.297 5.349 ( -0.719 0.000 0.570) 0.917 5.379 ( -2.338 0.000 3.224) 3.983 5.571 ( 7.353 0.000 4.880) 8.825 5.632 ( 0.740 0.000 0.791) 1.083 5.654 ( -1.049 0.000 0.045) 1.050 5.686 ( 4.216 0.000 3.745) 5.639 5.713 ( -2.356 0.000 3.822) 4.489 5.731 ( 1.003 0.000 0.022) 1.003 5.752 ( -0.701 0.000 -0.678) 0.975 5.822 ( -4.454 0.000 2.194) 4.965 6.014 ( 2.613 0.000 -5.331) 5.936 6.076 ( -6.076 0.000 -4.616) 7.631 6.550 ( 3.610 0.000 -4.230) 5.561 6.622 ( -1.757 0.000 -6.303) 6.544 6.816 ( 3.442 0.000 2.524) 4.268 6.905 ( -3.390 0.000 3.678) 5.002 6.932 ( 0.293 0.000 1.786) 1.809 6.942 ( -0.682 0.000 2.973) 3.050 7.114 ( 2.136 0.000 -0.191) 2.144 7.167 ( -1.834 0.000 -1.013) 2.095 7.977 ( 0.414 0.000 0.156) 0.442 7.985 ( 0.325 0.000 -0.162) 0.364 7.989 ( -0.318 0.000 0.160) 0.356 7.997 ( -0.418 0.000 -0.165) 0.449 11.175 ( -0.169 0.000 0.039) 0.173 11.179 ( -0.498 0.000 -0.042) 0.499 11.246 ( 0.764 0.000 0.117) 0.773 11.252 ( 0.391 0.000 -0.055) 0.395 15.339 ( -0.018 0.000 8.605) 8.605 15.372 ( -1.232 0.000 3.260) 3.485 15.476 ( 2.062 0.000 -0.776) 2.203 15.560 ( -4.883 0.000 -0.566) 4.915 15.961 ( 7.600 0.000 -5.106) 9.157 16.032 ( 2.609 0.000 -7.105) 7.568 16.362 ( -2.146 0.000 1.658) 2.712 16.393 ( -3.057 0.000 -0.826) 3.167 ======================= Grid point 36 (15/36) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 15.933 19.202) 24.951 0.712 ( 0.000 18.881 17.765) 25.925 1.235 ( 0.000 29.797 24.452) 38.546 1.491 ( 0.000 11.013 -15.853) 19.303 1.507 ( 0.000 4.625 -14.410) 15.134 1.587 ( 0.000 -1.395 -3.936) 4.176 1.647 ( 0.000 3.004 16.271) 16.546 1.737 ( 0.000 7.783 2.723) 8.245 1.810 ( 0.000 7.270 2.146) 7.580 1.973 ( 0.000 5.855 2.964) 6.563 2.021 ( 0.000 6.315 3.626) 7.282 2.173 ( 0.000 10.518 -3.352) 11.039 2.227 ( 0.000 3.984 3.392) 5.233 2.349 ( 0.000 1.503 8.352) 8.486 2.403 ( 0.000 10.270 -1.407) 10.366 2.448 ( 0.000 7.434 -1.937) 7.682 2.554 ( 0.000 7.329 2.060) 7.613 2.576 ( 0.000 1.161 3.240) 3.442 2.605 ( 0.000 -0.363 -0.883) 0.955 2.676 ( 0.000 2.066 4.450) 4.906 2.718 ( 0.000 2.782 0.052) 2.783 2.775 ( 0.000 2.049 0.869) 2.226 2.779 ( 0.000 2.113 -10.240) 10.456 2.856 ( 0.000 -1.079 -5.703) 5.804 2.879 ( 0.000 -0.593 -3.468) 3.518 3.062 ( 0.000 6.048 -3.851) 7.170 3.094 ( 0.000 3.456 -3.144) 4.673 3.095 ( 0.000 2.361 1.850) 3.000 3.139 ( 0.000 3.448 -1.517) 3.767 3.149 ( 0.000 1.817 -0.824) 1.995 3.187 ( 0.000 2.424 -1.590) 2.899 3.309 ( 0.000 5.355 -6.245) 8.226 3.323 ( 0.000 -1.186 -0.049) 1.187 3.380 ( 0.000 -1.956 -5.647) 5.977 3.386 ( 0.000 1.522 1.574) 2.189 3.417 ( 0.000 -1.675 1.782) 2.446 3.499 ( 0.000 3.759 0.746) 3.832 3.560 ( 0.000 -0.186 1.357) 1.370 3.608 ( 0.000 3.995 -1.748) 4.361 3.613 ( 0.000 2.716 -1.886) 3.307 3.675 ( 0.000 -0.893 -1.598) 1.831 3.694 ( 0.000 1.324 2.124) 2.503 3.697 ( 0.000 -0.231 -0.435) 0.493 3.731 ( 0.000 1.346 -5.486) 5.649 3.816 ( 0.000 2.348 -4.712) 5.264 3.881 ( 0.000 -0.800 3.888) 3.969 3.917 ( 0.000 0.049 -3.508) 3.508 4.002 ( 0.000 0.956 0.259) 0.990 4.020 ( 0.000 1.240 0.127) 1.246 4.046 ( 0.000 3.795 0.160) 3.799 4.051 ( 0.000 -1.986 -2.654) 3.315 4.146 ( 0.000 -2.165 0.644) 2.259 4.178 ( 0.000 3.771 -0.407) 3.793 4.244 ( 0.000 -3.490 0.155) 3.494 4.301 ( 0.000 -3.292 3.072) 4.503 4.305 ( 0.000 -1.588 2.201) 2.714 4.527 ( 0.000 -2.164 -3.473) 4.092 4.529 ( 0.000 -3.179 0.451) 3.211 4.556 ( 0.000 -0.232 -0.557) 0.604 4.602 ( 0.000 3.604 -1.186) 3.794 4.645 ( 0.000 -0.236 0.477) 0.532 4.690 ( 0.000 -0.844 -2.189) 2.346 4.709 ( 0.000 1.609 -1.069) 1.932 4.715 ( 0.000 4.457 4.855) 6.591 4.770 ( 0.000 2.589 0.279) 2.604 4.800 ( 0.000 -2.125 -1.650) 2.691 4.934 ( 0.000 -1.425 -0.606) 1.549 4.958 ( 0.000 9.312 -5.259) 10.695 5.022 ( 0.000 1.484 7.552) 7.696 5.041 ( 0.000 -0.028 6.049) 6.049 5.117 ( 0.000 -5.770 -0.154) 5.772 5.257 ( 0.000 -2.000 -0.412) 2.042 5.306 ( 0.000 0.073 0.587) 0.592 5.395 ( 0.000 -1.364 4.489) 4.692 5.490 ( 0.000 -2.793 -6.180) 6.782 5.542 ( 0.000 -0.666 0.376) 0.765 5.657 ( 0.000 -2.800 5.094) 5.813 5.777 ( 0.000 4.992 -0.448) 5.012 5.784 ( 0.000 4.393 0.957) 4.497 5.793 ( 0.000 6.490 1.300) 6.619 5.831 ( 0.000 -1.218 1.632) 2.036 5.925 ( 0.000 -0.047 6.839) 6.839 5.957 ( 0.000 10.533 -9.039) 13.880 6.328 ( 0.000 10.298 -18.038) 20.771 6.490 ( 0.000 -0.267 -0.614) 0.670 6.622 ( 0.000 -1.322 -6.545) 6.677 6.769 ( 0.000 -1.038 -0.714) 1.260 6.847 ( 0.000 -2.086 -2.625) 3.353 6.921 ( 0.000 -2.048 5.178) 5.568 6.997 ( 0.000 -3.204 5.737) 6.571 7.061 ( 0.000 -2.817 -1.168) 3.050 7.152 ( 0.000 -2.852 -2.052) 3.513 7.985 ( 0.000 1.310 0.126) 1.316 7.993 ( 0.000 1.342 -0.196) 1.356 8.011 ( 0.000 1.737 0.295) 1.762 8.030 ( 0.000 2.537 -0.945) 2.707 11.168 ( 0.000 -0.927 0.051) 0.928 11.178 ( 0.000 -1.012 -0.203) 1.032 11.224 ( 0.000 -0.856 -0.037) 0.857 11.227 ( 0.000 -1.274 -0.102) 1.278 15.342 ( 0.000 -5.311 3.899) 6.589 15.378 ( 0.000 -7.351 8.198) 11.011 15.420 ( 0.000 -3.502 -1.124) 3.678 15.587 ( 0.000 -4.225 -3.078) 5.227 15.649 ( 0.000 -3.458 4.742) 5.869 15.893 ( 0.000 -5.525 -4.939) 7.411 16.282 ( 0.000 -11.022 5.786) 12.448 16.360 ( 0.000 -7.558 -0.783) 7.598 ======================= Grid point 37 (16/36) ======================= q-point: ( 0.33 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 15.941 14.020 11.088) 23.950 0.927 ( 15.516 12.277 14.566) 24.569 1.290 ( -16.602 6.669 4.034) 18.340 1.327 ( -17.614 6.941 8.540) 20.769 1.532 ( 16.089 16.957 11.145) 25.896 1.586 ( 6.980 9.458 -13.957) 18.247 1.591 ( 3.942 9.111 -1.856) 10.099 1.815 ( 1.726 0.063 -9.444) 9.600 1.835 ( -5.245 11.516 -9.182) 15.634 1.969 ( 0.592 5.938 -0.990) 6.049 2.041 ( -10.269 5.248 1.242) 11.599 2.124 ( -2.086 2.354 8.975) 9.510 2.173 ( 2.366 2.379 2.761) 4.345 2.252 ( 3.199 11.623 4.896) 13.011 2.365 ( -4.802 7.988 2.776) 9.725 2.419 ( -3.710 5.344 3.404) 7.343 2.466 ( -0.659 7.889 6.314) 10.126 2.515 ( -5.053 3.673 2.952) 6.909 2.535 ( -3.416 7.876 5.415) 10.151 2.619 ( -9.986 3.222 5.134) 11.682 2.703 ( 3.896 1.397 -1.018) 4.262 2.797 ( 4.603 3.895 -2.069) 6.375 2.850 ( -4.355 1.812 -1.067) 4.837 2.857 ( 3.149 0.677 -4.053) 5.177 2.954 ( 2.890 4.089 -2.906) 5.790 3.011 ( -2.419 1.318 -1.359) 3.072 3.040 ( 1.799 3.516 -5.371) 6.666 3.103 ( -1.985 3.840 -3.816) 5.766 3.116 ( 2.170 5.313 -5.856) 8.200 3.202 ( 2.567 -1.975 -5.044) 5.995 3.228 ( -2.436 -1.926 0.785) 3.202 3.289 ( 2.325 0.660 -3.601) 4.337 3.351 ( -2.349 -1.079 0.163) 2.590 3.390 ( -0.421 -0.039 1.275) 1.343 3.424 ( 3.264 0.066 -0.187) 3.270 3.472 ( 0.485 4.061 -2.398) 4.742 3.496 ( 1.969 -2.319 -1.199) 3.270 3.543 ( -1.939 -0.974 -2.439) 3.265 3.601 ( 3.055 1.792 -2.464) 4.314 3.648 ( 1.435 1.168 -3.197) 3.695 3.675 ( 0.130 -0.455 -2.375) 2.422 3.714 ( -0.895 3.613 0.101) 3.723 3.731 ( 3.595 3.813 0.399) 5.255 3.796 ( -0.395 -0.233 -7.561) 7.575 3.829 ( 3.243 0.935 0.132) 3.377 3.893 ( 0.277 -0.273 2.317) 2.349 3.941 ( 2.158 -0.886 -2.331) 3.298 3.950 ( -2.385 0.595 1.758) 3.022 3.996 ( -1.625 0.989 -0.700) 2.027 4.010 ( -2.300 1.838 -1.060) 3.129 4.091 ( 1.883 1.413 -1.400) 2.739 4.141 ( -1.880 3.373 -2.697) 4.710 4.170 ( 1.307 -2.700 3.955) 4.964 4.229 ( -3.438 -3.600 4.698) 6.845 4.304 ( 2.671 -2.469 -1.102) 3.801 4.340 ( 0.180 -0.439 -0.235) 0.530 4.491 ( -0.024 -2.455 -3.931) 4.635 4.525 ( -0.634 0.782 -0.836) 1.308 4.569 ( 0.605 -2.567 -1.852) 3.223 4.592 ( -0.248 1.431 -0.962) 1.742 4.628 ( -1.207 2.207 1.600) 2.981 4.656 ( -2.325 1.939 0.801) 3.132 4.706 ( 0.315 5.024 3.129) 5.927 4.731 ( 0.164 -0.092 2.712) 2.719 4.762 ( 3.181 3.223 -1.635) 4.815 4.822 ( -2.340 5.029 1.896) 5.862 4.849 ( 1.381 -1.921 -3.001) 3.821 4.933 ( -3.456 -1.107 -1.772) 4.039 5.039 ( 0.580 -0.442 2.876) 2.967 5.049 ( -0.744 -3.814 2.007) 4.374 5.135 ( 3.780 0.047 4.228) 5.671 5.223 ( -3.771 -1.783 0.850) 4.256 5.335 ( 0.038 -0.408 1.212) 1.280 5.348 ( -2.052 -0.876 2.412) 3.286 5.530 ( 6.349 -2.560 5.085) 8.527 5.655 ( 3.909 -1.473 1.409) 4.409 5.681 ( -1.363 -2.796 2.104) 3.755 5.698 ( -3.180 -1.248 4.298) 5.491 5.774 ( -0.924 4.035 -0.768) 4.210 5.777 ( -0.475 5.850 -0.340) 5.880 5.822 ( 0.752 7.681 0.458) 7.731 5.874 ( -2.168 6.069 -0.716) 6.484 6.036 ( 2.011 1.851 -3.988) 4.834 6.131 ( -8.499 7.287 -7.730) 13.605 6.546 ( 3.380 -0.345 -4.083) 5.312 6.613 ( -1.509 -0.943 -6.013) 6.271 6.800 ( 3.148 -1.528 2.411) 4.249 6.884 ( -2.996 -2.022 3.287) 4.885 6.907 ( 0.236 -2.383 1.748) 2.965 6.920 ( -0.758 -2.204 2.773) 3.622 7.085 ( 2.026 -2.924 -0.094) 3.559 7.136 ( -1.831 -3.046 -1.060) 3.709 7.992 ( 0.495 1.404 0.173) 1.499 8.001 ( 0.470 1.545 -0.195) 1.626 8.005 ( -0.384 1.629 0.245) 1.691 8.018 ( -0.749 2.052 -0.309) 2.207 11.162 ( -0.172 -1.251 0.085) 1.266 11.166 ( -0.585 -1.184 -0.093) 1.324 11.236 ( 0.633 -0.978 0.063) 1.166 11.240 ( 0.434 -1.179 -0.013) 1.257 15.301 ( 0.737 -3.719 7.946) 8.805 15.339 ( -1.291 -3.355 3.114) 4.756 15.442 ( 2.026 -3.492 -0.783) 4.113 15.522 ( -4.665 -3.792 -0.819) 6.068 15.895 ( 8.949 -6.455 -4.283) 11.837 15.972 ( 3.034 -5.835 -6.284) 9.096 16.248 ( -0.610 -10.054 4.129) 10.886 16.309 ( -3.891 -8.247 -0.524) 9.134 ======================= Grid point 39 (17/36) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 19.773 7.567) 21.172 1.131 ( 0.000 23.190 9.899) 25.215 1.531 ( 0.000 -0.407 -9.163) 9.172 1.603 ( 0.000 6.940 -7.446) 10.179 1.682 ( 0.000 5.015 -0.264) 5.022 1.710 ( 0.000 4.199 5.495) 6.916 1.878 ( 0.000 9.479 -5.403) 10.910 1.923 ( 0.000 25.157 17.906) 30.879 1.946 ( 0.000 12.551 -2.042) 12.716 2.166 ( 0.000 14.473 14.117) 20.218 2.180 ( 0.000 7.158 -2.005) 7.433 2.280 ( 0.000 2.322 3.702) 4.370 2.351 ( 0.000 3.847 -5.288) 6.539 2.443 ( 0.000 6.361 3.373) 7.200 2.544 ( 0.000 2.417 -1.545) 2.869 2.564 ( 0.000 3.272 0.970) 3.412 2.620 ( 0.000 3.546 -3.619) 5.067 2.658 ( 0.000 11.262 5.448) 12.510 2.711 ( 0.000 5.054 2.596) 5.681 2.734 ( 0.000 1.878 5.592) 5.899 2.824 ( 0.000 4.897 -1.841) 5.232 2.842 ( 0.000 6.397 -4.651) 7.909 2.861 ( 0.000 6.015 -6.598) 8.929 2.893 ( 0.000 5.080 -2.553) 5.686 2.980 ( 0.000 10.142 -2.025) 10.342 3.113 ( 0.000 0.752 -3.157) 3.245 3.121 ( 0.000 0.615 4.424) 4.466 3.170 ( 0.000 1.024 -3.261) 3.418 3.197 ( 0.000 4.067 2.562) 4.807 3.236 ( 0.000 6.933 0.022) 6.933 3.249 ( 0.000 2.235 -2.506) 3.358 3.334 ( 0.000 1.362 -2.336) 2.704 3.344 ( 0.000 5.943 -3.000) 6.658 3.389 ( 0.000 -0.574 -0.096) 0.582 3.444 ( 0.000 4.430 3.268) 5.505 3.517 ( 0.000 -1.155 -3.395) 3.586 3.520 ( 0.000 11.617 -15.932) 19.718 3.551 ( 0.000 -0.063 1.817) 1.818 3.555 ( 0.000 -3.552 3.679) 5.114 3.677 ( 0.000 0.708 3.860) 3.924 3.699 ( 0.000 4.152 0.675) 4.207 3.714 ( 0.000 0.575 1.583) 1.685 3.778 ( 0.000 1.575 2.917) 3.315 3.824 ( 0.000 1.957 -2.071) 2.849 3.835 ( 0.000 1.125 3.029) 3.231 3.891 ( 0.000 4.098 -10.947) 11.689 3.952 ( 0.000 3.452 -2.344) 4.172 3.971 ( 0.000 -1.135 -2.754) 2.979 4.042 ( 0.000 -1.337 1.061) 1.707 4.046 ( 0.000 3.627 -0.245) 3.635 4.127 ( 0.000 4.336 -0.016) 4.336 4.149 ( 0.000 6.161 -0.228) 6.165 4.192 ( 0.000 0.286 1.436) 1.465 4.230 ( 0.000 -0.328 2.723) 2.743 4.256 ( 0.000 1.097 1.837) 2.140 4.278 ( 0.000 -1.005 2.289) 2.500 4.469 ( 0.000 -3.023 -0.921) 3.160 4.484 ( 0.000 -1.880 -6.718) 6.976 4.520 ( 0.000 -4.639 1.945) 5.030 4.620 ( 0.000 -2.001 1.225) 2.346 4.633 ( 0.000 -2.248 -1.471) 2.687 4.666 ( 0.000 -1.325 -3.445) 3.691 4.731 ( 0.000 0.666 0.718) 0.980 4.771 ( 0.000 2.384 -3.159) 3.958 4.788 ( 0.000 -0.380 -0.277) 0.470 4.812 ( 0.000 1.123 -2.174) 2.447 4.912 ( 0.000 0.252 2.740) 2.751 5.007 ( 0.000 -4.246 1.759) 4.595 5.017 ( 0.000 1.502 3.310) 3.635 5.109 ( 0.000 5.841 -3.618) 6.870 5.119 ( 0.000 5.175 9.500) 10.818 5.243 ( 0.000 0.134 -1.703) 1.708 5.332 ( 0.000 0.977 -1.085) 1.460 5.373 ( 0.000 -0.503 2.849) 2.893 5.450 ( 0.000 -0.759 -1.774) 1.930 5.529 ( 0.000 -0.752 0.698) 1.026 5.611 ( 0.000 -1.508 6.266) 6.445 5.776 ( 0.000 -2.877 1.287) 3.152 5.800 ( 0.000 0.189 1.515) 1.526 5.870 ( 0.000 2.941 -3.113) 4.282 5.916 ( 0.000 0.501 3.878) 3.910 5.986 ( 0.000 8.338 5.367) 9.916 6.047 ( 0.000 2.043 -2.150) 2.966 6.485 ( 0.000 -0.151 -0.407) 0.434 6.509 ( 0.000 6.122 -19.437) 20.378 6.590 ( 0.000 -1.791 -5.793) 6.064 6.739 ( 0.000 -1.968 -0.025) 1.969 6.792 ( 0.000 -3.450 -1.845) 3.912 6.870 ( 0.000 -3.066 4.030) 5.064 6.924 ( 0.000 -4.065 4.977) 6.426 6.988 ( 0.000 -4.551 -1.003) 4.660 7.078 ( 0.000 -4.610 -2.282) 5.144 8.019 ( 0.000 2.077 0.071) 2.078 8.028 ( 0.000 2.078 -0.245) 2.092 8.055 ( 0.000 2.684 0.536) 2.737 8.086 ( 0.000 3.022 -1.059) 3.203 11.150 ( 0.000 -0.931 -0.400) 1.013 11.155 ( 0.000 -1.276 -0.333) 1.319 11.197 ( 0.000 -1.759 0.094) 1.762 11.203 ( 0.000 -1.340 -0.170) 1.350 15.198 ( 0.000 -7.228 8.776) 11.369 15.274 ( 0.000 -5.418 2.667) 6.039 15.327 ( 0.000 -5.882 -1.145) 5.992 15.474 ( 0.000 -7.284 -3.477) 8.072 15.565 ( 0.000 -5.165 3.420) 6.194 15.752 ( 0.000 -8.602 -4.111) 9.534 16.067 ( 0.000 -11.482 4.209) 12.229 16.162 ( 0.000 -12.302 -0.940) 12.338 ======================= Grid point 40 (18/36) ======================= q-point: ( 0.33 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 8.999 13.491 8.699) 18.403 1.220 ( 8.975 19.923 8.904) 23.596 1.442 ( -11.569 7.240 5.368) 14.666 1.519 ( -11.725 14.600 1.018) 18.753 1.661 ( 5.250 1.240 -11.103) 12.344 1.691 ( 1.680 1.913 -5.438) 6.005 1.855 ( 3.594 6.542 -2.571) 7.895 1.965 ( -3.786 12.799 7.880) 15.500 2.047 ( 0.399 10.914 -11.541) 15.889 2.109 ( -0.362 7.215 -3.977) 8.247 2.231 ( -2.085 9.744 0.746) 9.993 2.242 ( -6.089 8.704 -3.305) 11.124 2.294 ( 9.629 15.097 13.057) 22.161 2.464 ( -4.014 5.403 3.322) 7.506 2.483 ( 3.857 7.099 7.732) 11.183 2.520 ( -0.086 8.331 5.112) 9.774 2.611 ( -1.877 3.918 2.773) 5.154 2.645 ( -0.416 5.350 3.529) 6.423 2.683 ( -3.511 8.764 -0.505) 9.455 2.768 ( -7.207 11.176 3.442) 13.737 2.794 ( 3.845 7.832 -0.322) 8.731 2.874 ( 6.490 4.023 0.947) 7.694 2.888 ( -3.032 0.830 -4.184) 5.233 2.963 ( -0.016 9.316 -0.680) 9.340 3.005 ( 3.214 1.907 0.188) 3.742 3.091 ( -2.463 5.154 -1.860) 6.007 3.096 ( 2.272 3.509 -4.714) 6.300 3.148 ( -1.317 0.098 0.890) 1.592 3.198 ( 0.122 0.719 -2.831) 2.923 3.205 ( -2.712 1.710 -3.050) 4.425 3.227 ( -0.353 3.678 -3.499) 5.089 3.315 ( 2.362 0.460 2.915) 3.780 3.336 ( -4.111 0.880 -0.365) 4.220 3.382 ( -2.708 1.660 0.806) 3.277 3.425 ( 2.658 1.585 -0.351) 3.114 3.481 ( 0.445 2.021 -0.500) 2.129 3.545 ( -0.834 2.175 -1.568) 2.808 3.576 ( -3.147 4.826 -0.318) 5.770 3.604 ( 4.568 -0.533 -3.397) 5.718 3.680 ( 4.742 4.173 -6.775) 9.263 3.698 ( -1.880 1.741 -3.627) 4.441 3.772 ( -1.122 1.496 -2.581) 3.188 3.774 ( 3.159 -0.739 3.461) 4.744 3.813 ( 0.742 -1.174 -0.128) 1.394 3.884 ( 0.157 0.218 0.239) 0.360 3.913 ( 0.344 -0.886 -0.650) 1.152 3.934 ( 0.084 2.888 1.777) 3.392 3.977 ( 1.362 2.211 -1.602) 3.051 4.015 ( 1.204 3.086 -2.422) 4.104 4.044 ( -1.605 3.363 -0.581) 3.772 4.115 ( -4.030 1.765 2.846) 5.240 4.128 ( -1.847 5.463 0.438) 5.783 4.196 ( 2.827 3.290 0.788) 4.409 4.231 ( 0.565 1.083 -0.564) 1.345 4.276 ( 1.612 -0.128 -2.665) 3.117 4.328 ( -0.567 -0.238 -2.118) 2.206 4.432 ( 0.924 -3.468 -3.726) 5.173 4.501 ( -1.125 -3.310 -2.118) 4.087 4.543 ( 3.213 -1.083 -0.179) 3.395 4.592 ( 0.633 -1.157 0.345) 1.364 4.634 ( -2.755 -1.299 -1.302) 3.313 4.671 ( -2.999 0.424 0.767) 3.124 4.714 ( 1.629 -3.757 -1.655) 4.417 4.768 ( -1.664 -2.717 -2.231) 3.890 4.811 ( 1.970 2.475 1.260) 3.405 4.823 ( 2.266 3.023 2.595) 4.584 4.908 ( -1.683 4.474 2.698) 5.489 4.956 ( -4.713 0.454 3.225) 5.729 4.971 ( 2.476 -0.369 -2.294) 3.396 5.059 ( -2.435 2.914 -0.078) 3.799 5.174 ( 2.174 3.123 5.834) 6.965 5.226 ( -1.895 1.243 1.349) 2.637 5.332 ( 0.041 -0.471 1.610) 1.678 5.350 ( -1.359 0.823 0.461) 1.654 5.495 ( 5.214 -0.632 4.512) 6.924 5.607 ( -0.137 -4.000 2.885) 4.934 5.623 ( 2.469 -1.446 2.655) 3.904 5.674 ( -4.740 -0.955 3.702) 6.089 5.807 ( -0.279 -0.134 -1.857) 1.883 5.835 ( -2.203 1.910 -2.368) 3.756 5.954 ( 1.897 2.403 1.546) 3.430 5.986 ( -0.619 5.642 2.248) 6.105 6.100 ( 5.876 5.576 -3.881) 8.982 6.314 ( -11.495 8.710 -10.529) 17.857 6.539 ( 2.633 -0.327 -3.813) 4.646 6.590 ( -0.843 -1.352 -5.049) 5.294 6.761 ( 2.490 -2.391 1.987) 3.983 6.830 ( -0.913 -3.605 0.979) 3.845 6.850 ( -1.179 -3.233 3.167) 4.677 6.864 ( -1.015 -3.369 2.126) 4.111 7.009 ( 1.790 -4.698 0.117) 5.029 7.058 ( -1.890 -4.821 -1.129) 5.300 8.028 ( 0.696 2.225 0.198) 2.340 8.040 ( 0.859 2.336 -0.271) 2.504 8.047 ( -0.613 2.522 0.424) 2.629 8.067 ( -1.235 2.849 -0.482) 3.143 11.136 ( -0.459 -1.237 -0.050) 1.320 11.140 ( -0.706 -1.403 -0.158) 1.578 11.211 ( 0.584 -1.607 0.015) 1.710 11.213 ( 0.391 -1.474 -0.058) 1.526 15.208 ( 1.736 -5.568 6.258) 8.555 15.251 ( -1.449 -5.448 2.696) 6.249 15.349 ( 1.908 -5.914 -0.802) 6.266 15.421 ( -4.034 -6.510 -1.440) 7.793 15.740 ( 9.634 -8.959 -1.955) 13.300 15.826 ( 3.284 -8.850 -4.879) 10.626 16.029 ( -1.300 -12.053 4.292) 12.860 16.101 ( -4.868 -12.576 -0.134) 13.486 ======================= Grid point 42 (19/36) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 0.000 18.916 -2.241) 19.048 1.535 ( 0.000 8.284 -2.543) 8.665 1.590 ( 0.000 16.071 3.944) 16.548 1.713 ( 0.000 1.310 -3.032) 3.303 1.750 ( 0.000 5.285 5.437) 7.582 1.753 ( 0.000 2.826 -1.188) 3.065 2.079 ( 0.000 12.341 -0.170) 12.342 2.150 ( 0.000 8.550 1.682) 8.714 2.173 ( 0.000 5.702 7.804) 9.665 2.262 ( 0.000 2.250 -7.336) 7.673 2.323 ( 0.000 1.935 3.426) 3.935 2.378 ( 0.000 1.578 0.256) 1.599 2.519 ( 0.000 2.009 -0.283) 2.028 2.575 ( 0.000 2.058 1.601) 2.607 2.649 ( 0.000 5.459 -3.573) 6.524 2.667 ( 0.000 12.886 0.348) 12.891 2.695 ( 0.000 3.674 -4.960) 6.173 2.775 ( 0.000 2.446 1.207) 2.727 2.792 ( 0.000 18.918 9.161) 21.020 2.801 ( 0.000 3.147 -1.625) 3.542 2.848 ( 0.000 0.339 -0.961) 1.019 2.966 ( 0.000 3.920 -0.912) 4.025 2.994 ( 0.000 3.122 -2.601) 4.063 3.042 ( 0.000 2.301 -5.635) 6.087 3.062 ( 0.000 2.835 0.168) 2.840 3.092 ( 0.000 1.187 5.506) 5.633 3.169 ( 0.000 1.752 8.534) 8.712 3.179 ( 0.000 0.591 -2.484) 2.554 3.219 ( 0.000 0.572 1.876) 1.961 3.262 ( 0.000 -1.337 -4.059) 4.273 3.295 ( 0.000 -1.227 0.362) 1.279 3.416 ( 0.000 6.081 -4.672) 7.669 3.444 ( 0.000 1.853 2.160) 2.846 3.447 ( 0.000 -2.263 -3.595) 4.248 3.472 ( 0.000 -2.190 3.135) 3.824 3.546 ( 0.000 -3.123 6.688) 7.381 3.612 ( 0.000 -2.547 -3.275) 4.149 3.621 ( 0.000 17.412 -1.338) 17.463 3.627 ( 0.000 8.283 1.236) 8.375 3.677 ( 0.000 -3.947 3.115) 5.028 3.722 ( 0.000 1.239 -4.285) 4.460 3.770 ( 0.000 11.250 3.070) 11.661 3.803 ( 0.000 -1.371 -2.053) 2.469 3.831 ( 0.000 6.948 -4.676) 8.375 3.910 ( 0.000 -2.121 2.005) 2.918 3.922 ( 0.000 4.144 1.176) 4.308 3.967 ( 0.000 3.122 3.239) 4.499 4.049 ( 0.000 9.566 -7.043) 11.880 4.095 ( 0.000 -3.425 -2.061) 3.998 4.107 ( 0.000 3.867 -2.032) 4.369 4.218 ( 0.000 5.036 1.104) 5.156 4.230 ( 0.000 -2.400 0.147) 2.405 4.252 ( 0.000 8.892 -2.012) 9.116 4.284 ( 0.000 6.974 2.102) 7.284 4.306 ( 0.000 4.522 1.535) 4.775 4.376 ( 0.000 0.849 0.155) 0.863 4.418 ( 0.000 -1.958 -2.659) 3.303 4.426 ( 0.000 4.694 -0.329) 4.706 4.484 ( 0.000 1.572 -4.159) 4.446 4.559 ( 0.000 -5.402 -1.533) 5.615 4.595 ( 0.000 0.025 -2.042) 2.042 4.604 ( 0.000 -0.732 -2.239) 2.356 4.740 ( 0.000 -4.221 -1.793) 4.586 4.744 ( 0.000 -1.692 -2.398) 2.935 4.797 ( 0.000 2.081 -0.731) 2.206 4.840 ( 0.000 1.980 -2.185) 2.949 4.941 ( 0.000 2.860 3.996) 4.914 4.984 ( 0.000 0.768 2.127) 2.261 5.079 ( 0.000 3.475 2.792) 4.457 5.176 ( 0.000 1.524 0.545) 1.618 5.210 ( 0.000 3.046 4.925) 5.790 5.260 ( 0.000 2.987 1.826) 3.501 5.311 ( 0.000 -2.461 -2.091) 3.229 5.390 ( 0.000 1.902 0.238) 1.917 5.477 ( 0.000 2.883 1.960) 3.487 5.506 ( 0.000 -1.668 2.750) 3.216 5.610 ( 0.000 1.227 4.946) 5.096 5.731 ( 0.000 -1.575 -0.689) 1.719 5.815 ( 0.000 1.777 0.878) 1.982 5.888 ( 0.000 -0.569 -1.789) 1.877 5.906 ( 0.000 -1.185 3.527) 3.721 6.075 ( 0.000 0.348 -3.549) 3.566 6.112 ( 0.000 4.034 5.746) 7.021 6.486 ( 0.000 0.314 -0.076) 0.323 6.552 ( 0.000 -0.941 -6.860) 6.925 6.565 ( 0.000 -1.187 -10.539) 10.606 6.694 ( 0.000 -2.641 0.705) 2.733 6.720 ( 0.000 -3.839 -0.833) 3.928 6.811 ( 0.000 -2.970 2.442) 3.845 6.848 ( 0.000 -3.589 4.070) 5.427 6.895 ( 0.000 -4.781 -0.809) 4.849 6.983 ( 0.000 -4.930 -2.268) 5.426 8.061 ( 0.000 2.148 0.022) 2.148 8.069 ( 0.000 2.064 -0.252) 2.080 8.109 ( 0.000 2.717 0.650) 2.794 8.141 ( 0.000 2.534 -0.805) 2.659 11.133 ( 0.000 -0.900 -0.355) 0.967 11.134 ( 0.000 -0.718 -0.515) 0.884 11.165 ( 0.000 -1.488 0.213) 1.503 11.176 ( 0.000 -1.378 -0.248) 1.400 15.077 ( 0.000 -5.374 5.933) 8.005 15.165 ( 0.000 -5.597 1.986) 5.939 15.205 ( 0.000 -6.547 -1.083) 6.635 15.320 ( 0.000 -8.332 -3.374) 8.989 15.460 ( 0.000 -5.423 2.308) 5.894 15.582 ( 0.000 -8.680 -2.690) 9.087 15.844 ( 0.000 -11.298 2.226) 11.515 15.911 ( 0.000 -13.073 -0.814) 13.098 ======================= Grid point 43 (20/36) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 1.443 11.828 0.921) 11.951 1.546 ( -7.417 6.435 1.918) 10.006 1.598 ( 5.192 12.308 2.287) 13.553 1.674 ( 3.566 4.067 -6.234) 8.253 1.778 ( 0.893 8.346 -0.907) 8.443 1.825 ( -1.977 14.552 0.801) 14.707 2.000 ( 1.663 9.305 3.783) 10.182 2.078 ( -7.124 3.631 4.201) 9.033 2.227 ( 0.448 6.465 -1.323) 6.614 2.235 ( -0.181 7.942 -4.546) 9.153 2.333 ( 1.642 3.337 -1.519) 4.018 2.368 ( -2.015 5.280 -3.607) 6.705 2.522 ( -0.127 3.135 3.234) 4.506 2.579 ( 6.028 1.678 1.726) 6.491 2.606 ( -5.938 5.993 0.141) 8.438 2.667 ( 1.867 2.220 1.710) 3.368 2.681 ( 0.363 3.543 -0.694) 3.629 2.775 ( -4.835 2.656 0.640) 5.553 2.822 ( 2.473 8.092 -0.895) 8.508 2.878 ( 1.570 0.064 -3.368) 3.716 2.911 ( 4.739 12.694 2.038) 13.702 2.968 ( 3.700 2.950 -1.111) 4.861 3.005 ( -1.576 0.655 -0.874) 1.918 3.028 ( 2.614 6.726 -0.505) 7.234 3.089 ( -2.636 1.788 -2.208) 3.876 3.104 ( -0.523 1.227 1.861) 2.289 3.160 ( -0.242 0.966 4.015) 4.137 3.173 ( 3.217 3.606 0.204) 4.836 3.211 ( -2.407 1.463 -0.612) 2.882 3.244 ( 0.849 1.213 2.840) 3.203 3.310 ( -4.147 4.457 4.489) 7.565 3.330 ( -0.600 1.754 -3.967) 4.378 3.362 ( -3.018 2.306 7.264) 8.196 3.401 ( -4.158 -0.467 -1.859) 4.578 3.500 ( 1.561 2.921 -0.026) 3.312 3.581 ( 3.546 2.576 0.773) 4.451 3.599 ( -2.245 -0.421 2.549) 3.423 3.644 ( 0.771 0.024 2.067) 2.207 3.664 ( -2.218 -0.159 0.728) 2.340 3.693 ( 2.185 2.019 -2.027) 3.600 3.698 ( 2.947 3.735 -3.046) 5.649 3.777 ( -1.540 4.200 -2.598) 5.173 3.815 ( 0.316 4.820 0.599) 4.867 3.834 ( -0.093 3.970 -0.612) 4.018 3.869 ( -1.804 -3.636 4.632) 6.159 3.918 ( 1.464 6.909 -1.396) 7.199 3.959 ( -0.984 5.411 -0.075) 5.500 4.010 ( -4.271 2.145 -0.888) 4.861 4.103 ( 2.565 4.339 -3.959) 6.409 4.141 ( 3.950 1.096 -4.106) 5.802 4.198 ( -2.305 1.271 -3.119) 4.081 4.251 ( 2.234 6.718 0.156) 7.081 4.271 ( -1.190 1.630 -3.643) 4.165 4.299 ( 0.254 6.270 -1.163) 6.382 4.320 ( -2.178 2.585 -2.491) 4.199 4.349 ( -2.627 2.523 -1.813) 4.069 4.402 ( 4.240 2.991 0.571) 5.220 4.468 ( 0.305 2.962 -0.842) 3.095 4.498 ( 3.094 -1.446 0.044) 3.415 4.575 ( -1.514 -0.997 -4.145) 4.524 4.590 ( 0.770 -3.173 -0.581) 3.317 4.624 ( 2.135 -1.804 -1.823) 3.337 4.671 ( -3.979 -0.786 -0.677) 4.112 4.705 ( -2.524 -1.009 -1.230) 2.984 4.868 ( 4.299 1.568 2.389) 5.162 4.875 ( 1.615 2.476 1.691) 3.405 4.947 ( 0.279 1.155 1.848) 2.197 5.002 ( 0.867 4.007 2.075) 4.595 5.019 ( -1.964 2.755 -0.794) 3.476 5.121 ( -4.457 2.785 -0.968) 5.344 5.235 ( 1.316 2.444 4.175) 5.014 5.256 ( -0.615 2.965 2.668) 4.036 5.315 ( 1.160 -1.305 0.912) 1.969 5.357 ( -2.298 -0.208 0.080) 2.309 5.508 ( 3.039 1.390 3.749) 5.022 5.543 ( 0.717 -2.331 4.132) 4.798 5.614 ( 0.863 0.722 3.377) 3.559 5.673 ( -3.978 0.962 1.902) 4.513 5.811 ( 0.475 1.005 -2.106) 2.382 5.851 ( -2.331 0.112 -2.382) 3.334 5.964 ( 3.545 -0.929 2.766) 4.592 6.041 ( -2.774 0.364 3.510) 4.489 6.205 ( 7.770 3.627 -4.357) 9.618 6.419 ( -9.048 2.102 -8.778) 12.780 6.533 ( 1.804 -0.370 -2.858) 3.400 6.565 ( -0.070 -1.060 -3.337) 3.502 6.712 ( 1.964 -2.666 1.231) 3.533 6.752 ( 0.790 -4.258 -0.031) 4.331 6.793 ( -2.193 -2.497 2.944) 4.440 6.798 ( -1.251 -3.253 1.777) 3.912 6.913 ( 1.501 -4.997 0.276) 5.225 6.960 ( -2.006 -5.137 -1.118) 5.627 8.072 ( 0.929 2.301 0.189) 2.489 8.085 ( 1.262 2.225 -0.301) 2.576 8.097 ( -0.919 2.569 0.510) 2.776 8.120 ( -1.505 2.496 -0.491) 2.956 11.117 ( -0.671 -0.661 -0.219) 0.967 11.118 ( -0.653 -0.806 -0.177) 1.052 11.179 ( 0.632 -1.547 0.016) 1.671 11.184 ( 0.244 -1.495 -0.159) 1.523 15.100 ( 1.859 -5.333 4.299) 7.098 15.142 ( -1.511 -5.609 2.068) 6.166 15.225 ( 1.654 -6.681 -0.788) 6.927 15.282 ( -3.013 -7.574 -1.897) 8.369 15.572 ( 7.762 -8.056 -0.167) 11.188 15.650 ( 3.315 -8.989 -3.422) 10.174 15.798 ( -2.512 -11.574 2.797) 12.169 15.852 ( -4.643 -12.637 -0.089) 13.463 ======================= Grid point 45 (21/36) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.000 2.916 -0.624) 2.982 1.700 ( 0.000 1.001 -2.320) 2.526 1.706 ( 0.000 5.190 -4.330) 6.759 1.792 ( 0.000 1.492 -2.660) 3.050 1.951 ( 0.000 15.207 3.002) 15.500 1.951 ( 0.000 15.929 1.862) 16.037 2.241 ( 0.000 2.478 10.765) 11.046 2.277 ( 0.000 3.816 -0.055) 3.816 2.292 ( 0.000 6.908 -1.115) 6.997 2.321 ( 0.000 4.396 2.522) 5.068 2.360 ( 0.000 3.520 2.434) 4.279 2.433 ( 0.000 3.642 3.423) 4.998 2.566 ( 0.000 3.547 -3.213) 4.786 2.623 ( 0.000 2.740 -2.718) 3.860 2.691 ( 0.000 0.013 -4.687) 4.687 2.738 ( 0.000 3.035 -7.427) 8.023 2.738 ( 0.000 -2.448 -4.266) 4.918 2.808 ( 0.000 1.569 -3.843) 4.151 2.822 ( 0.000 2.796 0.081) 2.797 2.865 ( 0.000 0.309 -1.065) 1.109 2.968 ( 0.000 -1.419 -6.970) 7.113 2.974 ( 0.000 -0.214 -2.801) 2.809 3.031 ( 0.000 -0.385 2.322) 2.354 3.082 ( 0.000 -0.532 0.355) 0.639 3.116 ( 0.000 1.106 3.086) 3.278 3.161 ( 0.000 4.025 0.877) 4.119 3.185 ( 0.000 -2.529 0.633) 2.607 3.202 ( 0.000 0.076 -0.205) 0.218 3.239 ( 0.000 -1.868 5.504) 5.813 3.254 ( 0.000 -1.653 0.354) 1.691 3.353 ( 0.000 2.976 -0.529) 3.023 3.386 ( 0.000 -5.670 3.334) 6.578 3.405 ( 0.000 -3.537 4.034) 5.365 3.451 ( 0.000 2.410 3.282) 4.072 3.481 ( 0.000 -2.306 -3.073) 3.841 3.510 ( 0.000 15.732 7.372) 17.374 3.511 ( 0.000 -5.132 4.072) 6.551 3.585 ( 0.000 -2.654 1.660) 3.131 3.711 ( 0.000 2.429 1.827) 3.039 3.732 ( 0.000 -6.242 2.012) 6.558 3.803 ( 0.000 -2.279 -3.918) 4.533 3.839 ( 0.000 -4.223 1.904) 4.633 3.921 ( 0.000 1.048 -0.910) 1.388 3.972 ( 0.000 7.714 1.311) 7.824 3.985 ( 0.000 10.735 -8.349) 13.600 4.005 ( 0.000 9.315 0.314) 9.320 4.048 ( 0.000 9.268 1.441) 9.380 4.164 ( 0.000 -1.900 2.169) 2.884 4.172 ( 0.000 3.523 -0.633) 3.579 4.205 ( 0.000 12.992 2.052) 13.153 4.222 ( 0.000 2.447 -3.795) 4.515 4.276 ( 0.000 -3.465 -0.405) 3.489 4.302 ( 0.000 1.685 -2.448) 2.972 4.321 ( 0.000 0.318 -1.224) 1.265 4.365 ( 0.000 0.710 -0.194) 0.736 4.407 ( 0.000 1.544 0.238) 1.562 4.446 ( 0.000 7.972 0.629) 7.997 4.467 ( 0.000 -1.982 -1.591) 2.542 4.542 ( 0.000 5.055 0.438) 5.074 4.587 ( 0.000 3.974 -5.021) 6.404 4.657 ( 0.000 4.247 1.559) 4.524 4.660 ( 0.000 4.709 -5.466) 7.214 4.715 ( 0.000 3.611 -3.231) 4.846 4.734 ( 0.000 0.057 -1.004) 1.006 4.801 ( 0.000 -1.524 -2.069) 2.570 4.870 ( 0.000 0.955 -1.791) 2.030 4.990 ( 0.000 -0.699 0.763) 1.035 5.034 ( 0.000 4.987 4.595) 6.781 5.112 ( 0.000 1.785 -5.059) 5.364 5.207 ( 0.000 2.534 2.246) 3.386 5.256 ( 0.000 2.678 2.865) 3.922 5.265 ( 0.000 -1.755 -0.132) 1.760 5.345 ( 0.000 3.517 6.427) 7.327 5.426 ( 0.000 1.489 0.689) 1.641 5.476 ( 0.000 -0.490 4.581) 4.608 5.531 ( 0.000 2.045 1.071) 2.309 5.645 ( 0.000 2.304 2.658) 3.518 5.718 ( 0.000 0.156 -1.275) 1.284 5.839 ( 0.000 -1.587 2.001) 2.554 5.876 ( 0.000 0.049 0.198) 0.204 5.924 ( 0.000 5.806 -0.432) 5.822 6.038 ( 0.000 -4.365 -4.635) 6.367 6.134 ( 0.000 -1.678 5.314) 5.573 6.490 ( 0.000 -6.541 -9.355) 11.415 6.498 ( 0.000 0.947 0.267) 0.984 6.540 ( 0.000 -0.125 -1.726) 1.731 6.637 ( 0.000 -3.340 0.706) 3.414 6.649 ( 0.000 -3.429 -0.034) 3.429 6.761 ( 0.000 -2.007 1.429) 2.463 6.799 ( 0.000 -1.259 2.519) 2.816 6.812 ( 0.000 -3.741 -0.566) 3.784 6.895 ( 0.000 -4.078 -1.849) 4.478 8.098 ( 0.000 1.619 -0.008) 1.619 8.103 ( 0.000 1.461 -0.196) 1.474 8.156 ( 0.000 2.094 0.531) 2.161 8.180 ( 0.000 1.461 -0.503) 1.545 11.121 ( 0.000 -0.364 -0.310) 0.478 11.123 ( 0.000 -0.330 -0.446) 0.554 11.141 ( 0.000 -0.935 0.191) 0.955 11.151 ( 0.000 -1.110 -0.231) 1.134 14.995 ( 0.000 -2.993 3.346) 4.489 15.072 ( 0.000 -3.754 1.424) 4.015 15.086 ( 0.000 -5.544 -0.837) 5.607 15.169 ( 0.000 -6.964 -2.327) 7.343 15.367 ( 0.000 -3.875 1.309) 4.090 15.433 ( 0.000 -6.471 -1.378) 6.616 15.649 ( 0.000 -8.450 0.972) 8.506 15.684 ( 0.000 -9.983 -0.507) 9.996 ======================= Grid point 46 (22/36) ======================= q-point: ( 0.33 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -1.355 4.037 -2.168) 4.778 1.610 ( -3.622 4.497 -2.459) 6.276 1.745 ( 3.166 2.334 -3.248) 5.101 1.781 ( -0.497 3.566 -4.593) 5.836 1.975 ( 2.454 11.673 7.062) 13.862 2.098 ( -1.923 11.717 7.079) 13.824 2.138 ( 2.258 5.386 2.198) 6.240 2.228 ( -1.163 10.332 1.246) 10.472 2.340 ( 2.767 6.399 1.075) 7.054 2.377 ( 3.285 3.518 3.265) 5.816 2.418 ( 1.293 7.325 -4.815) 8.860 2.464 ( -1.889 5.478 1.977) 6.123 2.582 ( -0.701 3.303 -1.967) 3.908 2.607 ( 4.774 1.925 -0.232) 5.153 2.672 ( -2.862 0.567 -1.955) 3.512 2.676 ( 2.066 0.368 -2.696) 3.417 2.747 ( -1.767 4.705 -1.710) 5.309 2.782 ( -4.840 -1.385 -2.356) 5.559 2.806 ( -1.124 -1.311 -5.670) 5.927 2.866 ( -2.147 -1.953 -4.211) 5.114 2.948 ( 2.149 -3.025 -2.022) 4.226 2.979 ( -0.913 -2.070 -2.742) 3.555 3.023 ( 1.795 -1.582 -1.365) 2.755 3.078 ( -2.815 -2.142 -2.111) 4.119 3.124 ( 1.298 2.508 2.721) 3.921 3.150 ( 0.278 1.706 1.298) 2.161 3.168 ( 1.814 0.543 0.386) 1.932 3.207 ( -2.719 1.534 -1.813) 3.610 3.278 ( 2.622 -0.264 2.121) 3.383 3.287 ( 0.726 -1.696 1.717) 2.520 3.324 ( -2.482 -0.674 3.287) 4.174 3.330 ( -2.240 -1.594 0.169) 2.755 3.416 ( 1.707 -5.332 2.024) 5.954 3.457 ( -1.249 -2.434 3.115) 4.145 3.520 ( 0.981 1.362 4.254) 4.574 3.528 ( 0.773 -5.006 2.071) 5.472 3.536 ( 5.066 6.982 3.780) 9.418 3.594 ( 1.023 1.368 5.865) 6.109 3.651 ( -3.638 -0.522 2.464) 4.425 3.696 ( -5.003 0.407 3.932) 6.376 3.788 ( 1.177 -1.779 -1.150) 2.423 3.810 ( -1.067 -3.080 1.971) 3.809 3.933 ( 0.996 7.258 -0.585) 7.350 3.967 ( -0.046 8.428 -1.180) 8.510 3.985 ( 0.131 10.444 -4.683) 11.446 4.026 ( -3.293 7.740 1.022) 8.473 4.081 ( 3.506 1.557 -2.672) 4.675 4.116 ( -1.019 5.854 -2.246) 6.352 4.164 ( -0.393 0.721 -0.493) 0.958 4.189 ( 1.067 6.688 -1.892) 7.032 4.207 ( -2.203 -0.808 -1.393) 2.729 4.257 ( -3.521 1.272 -2.946) 4.764 4.292 ( 1.254 -0.533 -0.344) 1.406 4.323 ( -1.044 -0.381 -0.849) 1.398 4.372 ( 1.884 2.028 -0.523) 2.817 4.415 ( -0.621 2.857 -1.421) 3.251 4.472 ( 2.593 4.266 2.026) 5.387 4.497 ( 0.303 2.185 -0.707) 2.316 4.566 ( 2.191 3.229 0.816) 3.987 4.620 ( 0.260 7.239 -2.929) 7.813 4.644 ( 1.574 5.438 -1.862) 5.959 4.662 ( -0.732 4.995 -4.518) 6.775 4.709 ( -0.154 3.461 -2.319) 4.169 4.719 ( -1.759 3.171 -1.569) 3.952 4.864 ( 5.303 -2.174 0.142) 5.733 4.897 ( 1.258 -0.305 1.720) 2.153 4.970 ( -1.064 0.001 1.694) 2.000 5.027 ( -3.659 -1.844 -0.580) 4.138 5.095 ( 2.317 6.068 -1.918) 6.773 5.172 ( -3.057 2.973 -0.864) 4.351 5.280 ( 2.119 1.871 2.078) 3.508 5.292 ( 1.886 0.318 2.079) 2.825 5.332 ( -1.444 1.087 2.293) 2.920 5.357 ( -4.117 3.239 2.308) 5.724 5.495 ( 1.851 -1.862 4.995) 5.643 5.537 ( -0.974 -0.057 3.460) 3.595 5.657 ( 1.666 3.611 1.782) 4.358 5.703 ( -1.347 1.787 -0.055) 2.238 5.849 ( 0.047 0.280 -0.346) 0.447 5.860 ( -1.239 3.033 -1.288) 3.520 5.937 ( 2.416 -0.380 1.664) 2.958 6.008 ( -2.783 -3.200 2.370) 4.858 6.216 ( 6.858 -2.497 -3.338) 8.026 6.394 ( -7.268 -4.695 -7.791) 11.644 6.531 ( 2.019 0.491 -0.498) 2.137 6.554 ( 0.416 -0.000 -1.401) 1.462 6.658 ( 1.656 -2.981 0.609) 3.464 6.672 ( 1.063 -3.869 0.205) 4.018 6.748 ( -0.783 -1.714 1.342) 2.313 6.760 ( -2.106 -0.884 1.584) 2.780 6.824 ( 1.048 -4.041 0.342) 4.189 6.867 ( -2.163 -4.298 -0.981) 4.910 8.112 ( 1.136 1.745 0.130) 2.086 8.121 ( 1.438 1.489 -0.229) 2.083 8.141 ( -1.151 1.972 0.406) 2.319 8.159 ( -1.568 1.507 -0.350) 2.203 11.110 ( -0.438 -0.032 -0.169) 0.471 11.111 ( -0.562 0.007 -0.262) 0.620 11.152 ( 0.478 -1.270 -0.022) 1.357 11.156 ( 0.118 -1.328 -0.179) 1.345 15.014 ( 1.462 -3.314 2.489) 4.395 15.049 ( -1.417 -3.712 1.291) 4.178 15.102 ( 1.242 -5.732 -0.587) 5.894 15.143 ( -1.992 -6.558 -1.583) 7.035 15.442 ( 5.587 -5.172 0.509) 7.630 15.496 ( 3.616 -6.694 -1.911) 7.844 15.601 ( -3.273 -8.485 1.529) 9.222 15.635 ( -3.825 -9.440 -0.207) 10.188 ======================= Grid point 48 (23/36) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 0.000 1.971 0.875) 2.156 1.682 ( 0.000 -1.136 -0.094) 1.140 1.779 ( 0.000 2.046 -3.247) 3.838 1.802 ( 0.000 -0.410 -3.637) 3.660 2.167 ( 0.000 6.520 1.806) 6.766 2.225 ( 0.000 4.977 0.965) 5.070 2.259 ( 0.000 4.748 6.286) 7.878 2.318 ( 0.000 0.510 2.734) 2.781 2.377 ( 0.000 3.876 -1.540) 4.170 2.393 ( 0.000 4.076 3.973) 5.692 2.476 ( 0.000 0.436 3.398) 3.426 2.480 ( 0.000 5.460 0.526) 5.485 2.599 ( 0.000 -1.929 -0.967) 2.158 2.604 ( 0.000 -8.110 -4.269) 9.165 2.683 ( 0.000 2.875 -5.574) 6.272 2.708 ( 0.000 1.159 -6.876) 6.973 2.775 ( 0.000 1.345 -6.490) 6.628 2.813 ( 0.000 -2.169 -4.152) 4.684 2.875 ( 0.000 2.346 -0.899) 2.512 2.887 ( 0.000 1.394 -1.118) 1.787 2.969 ( 0.000 0.854 -4.620) 4.698 2.986 ( 0.000 -0.219 -4.204) 4.209 3.033 ( 0.000 1.073 2.419) 2.646 3.057 ( 0.000 -0.927 0.592) 1.100 3.117 ( 0.000 1.177 1.654) 2.030 3.166 ( 0.000 -2.702 -0.792) 2.816 3.170 ( 0.000 0.885 3.576) 3.684 3.227 ( 0.000 -0.384 -2.375) 2.406 3.231 ( 0.000 1.669 5.575) 5.820 3.250 ( 0.000 -0.348 1.314) 1.360 3.282 ( 0.000 -1.338 3.125) 3.400 3.301 ( 0.000 -2.121 1.830) 2.801 3.370 ( 0.000 -0.331 0.106) 0.348 3.388 ( 0.000 -2.886 2.647) 3.916 3.423 ( 0.000 -3.936 6.028) 7.200 3.443 ( 0.000 -2.307 -0.583) 2.380 3.602 ( 0.000 -3.188 4.971) 5.905 3.613 ( 0.000 3.579 -3.688) 5.139 3.668 ( 0.000 -5.889 0.701) 5.931 3.711 ( 0.000 -3.959 -3.512) 5.292 3.795 ( 0.000 1.580 2.363) 2.843 3.840 ( 0.000 -2.332 0.671) 2.427 3.922 ( 0.000 9.753 5.910) 11.404 4.009 ( 0.000 -0.626 5.343) 5.379 4.133 ( 0.000 0.086 -1.681) 1.683 4.155 ( 0.000 -2.726 -1.266) 3.006 4.176 ( 0.000 5.450 -1.623) 5.686 4.192 ( 0.000 4.960 -4.129) 6.454 4.201 ( 0.000 4.349 -0.648) 4.397 4.231 ( 0.000 -0.230 -1.274) 1.295 4.271 ( 0.000 0.533 -0.520) 0.745 4.295 ( 0.000 -0.764 -1.502) 1.685 4.368 ( 0.000 3.389 0.072) 3.390 4.391 ( 0.000 4.421 -0.471) 4.446 4.404 ( 0.000 7.084 2.404) 7.481 4.417 ( 0.000 -0.236 -0.023) 0.237 4.480 ( 0.000 1.465 2.514) 2.909 4.595 ( 0.000 5.930 -1.403) 6.093 4.611 ( 0.000 -5.611 -3.103) 6.412 4.629 ( 0.000 3.061 -2.052) 3.685 4.690 ( 0.000 -0.818 0.120) 0.826 4.709 ( 0.000 -1.203 3.378) 3.586 4.746 ( 0.000 5.922 -0.067) 5.922 4.784 ( 0.000 1.434 -2.728) 3.082 4.787 ( 0.000 1.123 -4.255) 4.401 4.867 ( 0.000 -2.446 0.897) 2.605 4.964 ( 0.000 -0.076 -4.067) 4.068 5.014 ( 0.000 -3.647 -3.918) 5.352 5.224 ( 0.000 3.682 0.071) 3.683 5.242 ( 0.000 0.006 0.303) 0.303 5.283 ( 0.000 3.625 4.706) 5.940 5.313 ( 0.000 3.120 -0.305) 3.135 5.359 ( 0.000 0.779 5.662) 5.716 5.429 ( 0.000 -2.035 1.096) 2.311 5.510 ( 0.000 2.319 4.007) 4.629 5.539 ( 0.000 -0.930 0.422) 1.021 5.712 ( 0.000 4.654 -0.356) 4.668 5.732 ( 0.000 1.122 -0.971) 1.484 5.796 ( 0.000 -1.342 1.745) 2.201 5.871 ( 0.000 -4.802 -0.312) 4.812 5.962 ( 0.000 1.560 0.242) 1.579 6.053 ( 0.000 -4.140 2.932) 5.073 6.104 ( 0.000 9.737 -2.641) 10.088 6.319 ( 0.000 -10.715 -6.304) 12.432 6.525 ( 0.000 1.825 0.563) 1.910 6.550 ( 0.000 0.906 -0.400) 0.991 6.575 ( 0.000 -2.554 0.863) 2.696 6.591 ( 0.000 -2.491 0.174) 2.497 6.739 ( 0.000 -0.168 0.570) 0.594 6.756 ( 0.000 -1.931 -0.130) 1.936 6.797 ( 0.000 0.877 0.472) 0.996 6.831 ( 0.000 -2.570 -0.951) 2.740 8.121 ( 0.000 0.662 -0.043) 0.663 8.122 ( 0.000 0.468 -0.110) 0.481 8.187 ( 0.000 1.066 0.227) 1.090 8.196 ( 0.000 0.176 -0.148) 0.230 11.118 ( 0.000 0.041 -0.272) 0.275 11.120 ( 0.000 -0.063 -0.376) 0.381 11.129 ( 0.000 -0.227 0.082) 0.241 11.134 ( 0.000 -0.645 -0.139) 0.660 14.966 ( 0.000 0.108 1.256) 1.260 14.999 ( 0.000 -3.247 -0.167) 3.251 15.031 ( 0.000 -0.290 0.593) 0.660 15.064 ( 0.000 -3.677 -0.739) 3.750 15.320 ( 0.000 -0.818 0.429) 0.924 15.341 ( 0.000 -2.966 -0.404) 2.994 15.536 ( 0.000 -2.913 0.244) 2.924 15.546 ( 0.000 -3.992 -0.170) 3.995 ======================= Grid point 49 (24/36) ======================= q-point: ( 0.33 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 0.775 3.886 -0.917) 4.068 1.698 ( -2.064 3.436 -2.310) 4.627 1.732 ( 0.877 -1.967 -1.726) 2.760 1.781 ( -1.994 -2.698 -3.414) 4.786 2.191 ( -0.077 7.925 3.865) 8.818 2.214 ( -1.978 6.259 5.259) 8.411 2.253 ( 3.461 0.606 3.744) 5.134 2.311 ( -1.566 -1.093 3.613) 4.086 2.451 ( 5.015 4.616 0.861) 6.870 2.462 ( 4.868 4.295 -0.216) 6.495 2.517 ( 2.715 0.913 2.227) 3.628 2.574 ( -1.952 -1.228 0.078) 2.307 2.590 ( 5.081 4.752 -0.684) 6.991 2.665 ( -1.975 3.552 -4.303) 5.919 2.685 ( 2.847 1.262 -4.611) 5.564 2.705 ( 4.662 -0.146 -4.621) 6.566 2.780 ( -2.343 2.231 -3.773) 4.970 2.804 ( -1.965 0.694 -3.540) 4.108 2.820 ( -2.576 0.412 -2.369) 3.524 2.834 ( -1.985 -0.080 -3.772) 4.263 2.915 ( -3.436 -0.313 -0.507) 3.488 2.930 ( -3.472 0.482 -2.997) 4.611 2.964 ( -0.304 -4.369 -1.091) 4.514 3.017 ( -3.757 -4.328 -1.924) 6.045 3.151 ( 1.280 1.267 1.465) 2.322 3.179 ( 2.221 0.513 2.044) 3.062 3.193 ( -0.992 1.723 1.483) 2.481 3.217 ( -0.730 0.482 -0.938) 1.283 3.259 ( 0.350 -1.733 2.966) 3.453 3.265 ( 0.069 -3.160 2.045) 3.765 3.284 ( 0.911 0.194 0.111) 0.938 3.300 ( -1.647 -3.046 0.017) 3.463 3.349 ( 1.696 2.280 1.924) 3.432 3.392 ( -1.841 -0.077 2.618) 3.201 3.444 ( 2.975 -5.140 2.526) 6.453 3.469 ( 3.048 -2.359 4.171) 5.679 3.540 ( -3.294 -3.270 1.859) 5.000 3.574 ( -3.609 3.446 -0.332) 5.000 3.620 ( -1.653 -7.622 0.117) 7.800 3.654 ( -3.372 -3.984 -0.953) 5.306 3.840 ( 2.655 4.070 4.137) 6.382 3.883 ( 0.061 5.492 3.128) 6.321 3.939 ( 2.523 -2.848 3.045) 4.873 3.996 ( -0.902 -2.775 1.861) 3.461 4.137 ( 0.160 3.101 -2.285) 3.855 4.141 ( -0.300 1.755 -2.353) 2.950 4.157 ( 0.194 1.224 -1.779) 2.168 4.186 ( -2.094 0.190 -2.862) 3.552 4.200 ( -0.856 4.511 -0.276) 4.600 4.216 ( -2.825 3.641 -1.013) 4.719 4.237 ( -0.699 3.118 -1.488) 3.525 4.244 ( -1.497 -0.506 -2.608) 3.050 4.351 ( 2.581 4.304 0.820) 5.085 4.396 ( 0.614 1.600 1.026) 1.997 4.407 ( 0.465 1.329 -0.117) 1.413 4.423 ( -2.206 -0.482 1.246) 2.579 4.581 ( 3.354 6.209 2.250) 7.407 4.600 ( 0.991 7.547 0.614) 7.636 4.641 ( 2.705 2.041 0.183) 3.393 4.698 ( 0.912 0.416 -1.362) 1.691 4.716 ( -1.009 0.379 -0.969) 1.450 4.738 ( 1.996 2.607 0.015) 3.284 4.780 ( 5.159 -2.841 -2.625) 6.449 4.780 ( 3.120 2.845 -1.335) 4.428 4.815 ( 1.146 3.849 -2.419) 4.688 4.867 ( -0.898 -2.405 -0.841) 2.701 4.935 ( -1.984 -2.466 -3.222) 4.517 4.964 ( -4.120 -3.924 -3.238) 6.547 5.214 ( 0.094 4.375 1.246) 4.550 5.231 ( -0.843 2.435 0.696) 2.669 5.277 ( -0.366 0.027 3.738) 3.756 5.303 ( -2.718 -2.108 2.950) 4.531 5.365 ( 3.060 4.833 1.160) 5.837 5.444 ( -0.327 1.076 1.163) 1.617 5.457 ( -1.726 -0.096 3.360) 3.779 5.509 ( -2.590 -2.439 1.867) 4.017 5.737 ( 1.339 4.072 0.165) 4.290 5.743 ( 0.840 3.009 -0.132) 3.127 5.811 ( 1.260 -3.147 1.262) 3.617 5.856 ( -1.808 -5.089 0.643) 5.439 5.983 ( 2.476 5.547 0.318) 6.082 6.060 ( -3.167 9.267 -2.348) 10.071 6.119 ( 5.064 -6.910 -1.191) 8.650 6.252 ( -5.312 -9.476 -5.263) 12.071 6.554 ( 1.783 1.810 0.206) 2.549 6.567 ( 0.728 1.371 -0.241) 1.571 6.601 ( 1.575 -2.859 0.513) 3.305 6.607 ( 0.905 -2.722 0.200) 2.876 6.734 ( 0.025 0.272 0.689) 0.741 6.754 ( -0.267 -0.826 -0.183) 0.887 6.769 ( -1.321 -0.512 0.833) 1.644 6.799 ( -2.303 -2.697 -0.492) 3.581 8.137 ( 1.300 0.754 0.029) 1.503 8.140 ( 1.416 0.415 -0.100) 1.479 8.170 ( -1.329 0.951 0.170) 1.643 8.177 ( -1.483 0.277 -0.107) 1.512 11.115 ( -0.105 0.546 -0.159) 0.578 11.117 ( -0.240 0.553 -0.249) 0.652 11.131 ( 0.126 -0.925 -0.060) 0.935 11.134 ( -0.091 -1.008 -0.169) 1.026 14.980 ( 1.090 -0.087 0.940) 1.442 15.006 ( -0.324 -1.304 -0.030) 1.344 15.016 ( -0.063 -2.278 0.385) 2.311 15.042 ( -1.494 -3.582 -0.576) 3.924 15.381 ( 4.494 -1.091 0.377) 4.640 15.400 ( 4.238 -3.081 -0.472) 5.261 15.489 ( -3.711 -2.680 0.430) 4.598 15.503 ( -3.498 -4.001 -0.159) 5.317 ======================= Grid point 66 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 0.000 -22.609) 22.609 0.962 ( 0.000 0.000 22.609) 22.609 0.996 ( 0.000 0.000 -24.870) 24.870 0.996 ( 0.000 0.000 24.870) 24.870 1.535 ( 0.000 0.000 -10.409) 10.409 1.535 ( 0.000 0.000 10.409) 10.409 1.690 ( 0.000 0.000 -1.273) 1.273 1.690 ( 0.000 0.000 1.273) 1.273 1.891 ( 0.000 0.000 -13.359) 13.359 1.891 ( 0.000 0.000 13.359) 13.359 2.075 ( 0.000 0.000 -5.053) 5.053 2.075 ( 0.000 0.000 5.053) 5.053 2.151 ( 0.000 0.000 -17.639) 17.639 2.151 ( 0.000 0.000 17.639) 17.639 2.392 ( 0.000 0.000 -2.852) 2.852 2.392 ( 0.000 0.000 2.852) 2.852 2.502 ( 0.000 0.000 -6.471) 6.471 2.502 ( 0.000 0.000 6.471) 6.471 2.582 ( 0.000 0.000 -0.109) 0.109 2.582 ( 0.000 0.000 0.109) 0.109 2.771 ( 0.000 0.000 -1.553) 1.553 2.771 ( 0.000 0.000 1.553) 1.553 2.819 ( 0.000 0.000 -4.248) 4.248 2.819 ( 0.000 0.000 4.248) 4.248 2.860 ( 0.000 0.000 -7.298) 7.298 2.860 ( 0.000 0.000 7.298) 7.298 3.025 ( 0.000 0.000 -1.619) 1.619 3.025 ( 0.000 0.000 1.619) 1.619 3.065 ( 0.000 0.000 -0.728) 0.728 3.065 ( 0.000 0.000 0.728) 0.728 3.271 ( 0.000 0.000 -7.506) 7.506 3.271 ( 0.000 0.000 7.506) 7.506 3.277 ( 0.000 0.000 -2.222) 2.222 3.277 ( 0.000 0.000 2.222) 2.222 3.473 ( 0.000 0.000 -5.641) 5.641 3.473 ( 0.000 0.000 5.641) 5.641 3.475 ( 0.000 0.000 -0.710) 0.710 3.475 ( 0.000 0.000 0.710) 0.710 3.541 ( 0.000 0.000 -0.432) 0.432 3.541 ( 0.000 0.000 0.432) 0.432 3.646 ( 0.000 0.000 -3.430) 3.430 3.646 ( 0.000 0.000 3.430) 3.430 3.752 ( 0.000 0.000 -0.055) 0.055 3.752 ( 0.000 0.000 0.055) 0.055 3.809 ( 0.000 0.000 -5.532) 5.532 3.809 ( 0.000 0.000 5.532) 5.532 3.981 ( 0.000 0.000 -4.716) 4.716 3.981 ( 0.000 0.000 4.716) 4.716 4.006 ( 0.000 0.000 -0.410) 0.410 4.006 ( 0.000 0.000 0.410) 0.410 4.025 ( 0.000 0.000 -2.009) 2.009 4.025 ( 0.000 0.000 2.009) 2.009 4.270 ( 0.000 0.000 -2.743) 2.743 4.270 ( 0.000 0.000 2.743) 2.743 4.330 ( 0.000 0.000 -0.051) 0.051 4.330 ( 0.000 0.000 0.051) 0.051 4.547 ( 0.000 0.000 -0.355) 0.355 4.547 ( 0.000 0.000 0.355) 0.355 4.605 ( 0.000 0.000 -0.084) 0.084 4.605 ( 0.000 0.000 0.084) 0.084 4.645 ( 0.000 0.000 -2.442) 2.442 4.645 ( 0.000 0.000 2.442) 2.442 4.692 ( 0.000 0.000 -1.281) 1.281 4.692 ( 0.000 0.000 1.281) 1.281 4.734 ( 0.000 0.000 -4.064) 4.064 4.734 ( 0.000 0.000 4.064) 4.064 4.931 ( 0.000 0.000 -3.669) 3.669 4.931 ( 0.000 0.000 3.669) 3.669 5.102 ( 0.000 0.000 -5.140) 5.140 5.102 ( 0.000 0.000 5.140) 5.140 5.248 ( 0.000 0.000 -9.934) 9.934 5.248 ( 0.000 0.000 9.934) 9.934 5.367 ( 0.000 0.000 -7.233) 7.233 5.367 ( 0.000 0.000 7.233) 7.233 5.531 ( 0.000 0.000 -3.380) 3.380 5.531 ( 0.000 0.000 3.380) 3.380 5.647 ( 0.000 0.000 -1.368) 1.368 5.647 ( 0.000 0.000 1.368) 1.368 5.738 ( 0.000 0.000 -1.307) 1.307 5.738 ( 0.000 0.000 1.307) 1.307 5.816 ( 0.000 0.000 -5.298) 5.298 5.816 ( 0.000 0.000 5.298) 5.298 6.092 ( 0.000 0.000 -8.791) 8.791 6.092 ( 0.000 0.000 8.791) 8.791 6.520 ( 0.000 0.000 -4.204) 4.204 6.520 ( 0.000 0.000 4.204) 4.204 6.803 ( 0.000 0.000 -3.145) 3.145 6.803 ( 0.000 0.000 3.145) 3.145 7.040 ( 0.000 0.000 -4.036) 4.036 7.040 ( 0.000 0.000 4.036) 4.036 7.124 ( 0.000 0.000 -3.980) 3.980 7.124 ( 0.000 0.000 3.980) 3.980 7.976 ( 0.000 0.000 -0.225) 0.225 7.976 ( 0.000 0.000 0.225) 0.225 7.998 ( 0.000 0.000 -0.233) 0.233 7.998 ( 0.000 0.000 0.233) 0.233 11.185 ( 0.000 0.000 -0.292) 0.292 11.185 ( 0.000 0.000 0.292) 0.292 11.236 ( 0.000 0.000 -0.246) 0.246 11.236 ( 0.000 0.000 0.246) 0.246 15.424 ( 0.000 0.000 -2.045) 2.045 15.424 ( 0.000 0.000 2.045) 2.045 15.560 ( 0.000 0.000 -4.003) 4.003 15.560 ( 0.000 0.000 4.003) 4.003 15.821 ( 0.000 0.000 -7.671) 7.671 15.821 ( 0.000 0.000 7.671) 7.671 16.429 ( 0.000 0.000 -0.048) 0.048 16.429 ( 0.000 0.000 0.048) 0.048 ======================= Grid point 68 (26/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 5.708 0.000 -18.065) 18.946 1.055 ( 5.708 0.000 18.065) 18.946 1.109 ( 11.273 0.000 -18.012) 21.249 1.109 ( 11.273 0.000 18.012) 21.249 1.462 ( -14.280 0.000 -11.482) 18.324 1.462 ( -14.280 0.000 11.482) 18.324 1.583 ( -2.524 0.000 -11.044) 11.329 1.583 ( -2.524 0.000 11.044) 11.329 1.794 ( 0.042 0.000 -15.154) 15.154 1.794 ( 0.042 0.000 15.154) 15.154 2.137 ( -9.092 0.000 -4.115) 9.980 2.137 ( -9.092 0.000 4.115) 9.980 2.174 ( 3.821 0.000 -4.909) 6.221 2.174 ( 3.821 0.000 4.909) 6.221 2.403 ( 0.596 0.000 -2.206) 2.286 2.403 ( 0.596 0.000 2.206) 2.286 2.420 ( 7.562 0.000 -13.734) 15.678 2.420 ( 7.562 0.000 13.734) 15.678 2.622 ( -1.360 0.000 -8.797) 8.901 2.622 ( -1.360 0.000 8.797) 8.901 2.763 ( -4.396 0.000 -5.205) 6.813 2.763 ( -4.396 0.000 5.205) 6.813 2.817 ( 3.669 0.000 -5.268) 6.420 2.817 ( 3.669 0.000 5.268) 6.420 2.819 ( -3.409 0.000 -13.814) 14.228 2.819 ( -3.409 0.000 13.814) 14.228 2.974 ( -3.840 0.000 -2.530) 4.599 2.974 ( -3.840 0.000 2.530) 4.599 3.040 ( 1.540 0.000 -5.784) 5.985 3.040 ( 1.540 0.000 5.784) 5.985 3.277 ( 0.056 0.000 -1.953) 1.953 3.277 ( 0.056 0.000 1.953) 1.953 3.296 ( -2.882 0.000 -1.361) 3.187 3.296 ( -2.882 0.000 1.361) 3.187 3.488 ( 4.283 0.000 -5.297) 6.812 3.488 ( 4.283 0.000 5.297) 6.812 3.541 ( 1.342 0.000 -3.144) 3.419 3.541 ( 1.342 0.000 3.144) 3.419 3.556 ( 0.895 0.000 -0.417) 0.988 3.556 ( 0.895 0.000 0.417) 0.988 3.709 ( 3.954 0.000 -2.526) 4.692 3.709 ( 3.954 0.000 2.526) 4.692 3.721 ( -1.694 0.000 -0.175) 1.703 3.721 ( -1.694 0.000 0.175) 1.703 3.818 ( 0.366 0.000 -5.325) 5.338 3.818 ( 0.366 0.000 5.325) 5.338 3.974 ( -2.662 0.000 -0.868) 2.800 3.974 ( -2.662 0.000 0.868) 2.800 3.980 ( -0.074 0.000 -2.073) 2.074 3.980 ( -0.074 0.000 2.073) 2.074 4.036 ( 0.511 0.000 -0.975) 1.101 4.036 ( 0.511 0.000 0.975) 1.101 4.261 ( -0.840 0.000 -2.248) 2.400 4.261 ( -0.840 0.000 2.248) 2.400 4.337 ( 0.377 0.000 -0.050) 0.381 4.337 ( 0.377 0.000 0.050) 0.381 4.535 ( -0.542 0.000 -0.340) 0.639 4.535 ( -0.542 0.000 0.340) 0.639 4.605 ( 1.671 0.000 -3.401) 3.789 4.605 ( 1.671 0.000 3.401) 3.789 4.614 ( 0.375 0.000 -0.196) 0.423 4.614 ( 0.375 0.000 0.196) 0.423 4.679 ( -0.979 0.000 -4.449) 4.555 4.679 ( -0.979 0.000 4.449) 4.555 4.760 ( 2.773 0.000 -5.683) 6.324 4.760 ( 2.773 0.000 5.683) 6.324 4.866 ( -5.218 0.000 -5.600) 7.654 4.866 ( -5.218 0.000 5.600) 7.654 5.123 ( 0.580 0.000 -2.322) 2.393 5.123 ( 0.580 0.000 2.322) 2.393 5.227 ( -0.980 0.000 -4.993) 5.088 5.227 ( -0.980 0.000 4.993) 5.088 5.376 ( 0.779 0.000 -2.704) 2.814 5.376 ( 0.779 0.000 2.704) 2.814 5.648 ( 0.036 0.000 -0.695) 0.696 5.648 ( 0.036 0.000 0.695) 0.696 5.683 ( 7.206 0.000 -4.651) 8.576 5.683 ( 7.206 0.000 4.651) 8.576 5.737 ( -0.040 0.000 -0.665) 0.666 5.737 ( -0.040 0.000 0.665) 0.666 5.799 ( -1.831 0.000 -3.533) 3.979 5.799 ( -1.831 0.000 3.533) 3.979 5.984 ( -5.036 0.000 -3.722) 6.262 5.984 ( -5.036 0.000 3.722) 6.262 6.534 ( 0.797 0.000 -2.380) 2.510 6.534 ( 0.797 0.000 2.380) 2.510 6.865 ( 2.839 0.000 -3.063) 4.176 6.865 ( 2.839 0.000 3.063) 4.176 6.995 ( -2.766 0.000 -0.524) 2.816 6.995 ( -2.766 0.000 0.524) 2.816 7.125 ( 0.367 0.000 -2.286) 2.316 7.125 ( 0.367 0.000 2.286) 2.316 7.981 ( 0.406 0.000 -0.227) 0.465 7.981 ( 0.406 0.000 0.227) 0.465 7.993 ( -0.404 0.000 -0.231) 0.466 7.993 ( -0.404 0.000 0.231) 0.466 11.177 ( -0.369 0.000 -0.116) 0.387 11.177 ( -0.369 0.000 0.116) 0.387 11.249 ( 0.659 0.000 -0.202) 0.689 11.249 ( 0.659 0.000 0.202) 0.689 15.429 ( 0.259 0.000 -1.755) 1.774 15.429 ( 0.259 0.000 1.755) 1.774 15.504 ( -2.043 0.000 -5.259) 5.641 15.504 ( -2.043 0.000 5.259) 5.641 15.931 ( 5.034 0.000 -2.761) 5.741 15.931 ( 5.034 0.000 2.761) 5.741 16.380 ( -2.801 0.000 -0.580) 2.860 16.380 ( -2.801 0.000 0.580) 2.860 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 10.304 -2.333) 10.565 1.066 ( 0.000 10.304 2.333) 10.565 1.154 ( 0.000 11.343 -2.229) 11.560 1.154 ( 0.000 11.343 2.229) 11.560 1.544 ( 0.000 5.935 -4.338) 7.351 1.544 ( 0.000 5.935 4.338) 7.351 1.792 ( 0.000 4.862 -2.090) 5.292 1.792 ( 0.000 4.862 2.090) 5.292 2.002 ( 0.000 11.524 -4.091) 12.229 2.002 ( 0.000 11.524 4.091) 12.229 2.157 ( 0.000 4.035 -24.275) 24.608 2.157 ( 0.000 4.035 24.275) 24.608 2.206 ( 0.000 10.068 -6.353) 11.905 2.206 ( 0.000 10.068 6.353) 11.905 2.501 ( 0.000 0.141 -3.923) 3.925 2.501 ( 0.000 0.141 3.923) 3.925 2.536 ( 0.000 12.848 -3.847) 13.412 2.536 ( 0.000 12.848 3.847) 13.412 2.569 ( 0.000 -0.039 -2.872) 2.872 2.569 ( 0.000 -0.039 2.872) 2.872 2.760 ( 0.000 0.083 -1.048) 1.052 2.760 ( 0.000 0.083 1.048) 1.052 2.804 ( 0.000 -0.040 -3.637) 3.637 2.804 ( 0.000 -0.040 3.637) 3.637 2.888 ( 0.000 1.700 -7.809) 7.992 2.888 ( 0.000 1.700 7.809) 7.992 3.080 ( 0.000 5.759 -0.049) 5.759 3.080 ( 0.000 5.759 0.049) 5.759 3.155 ( 0.000 6.760 -0.880) 6.817 3.155 ( 0.000 6.760 0.880) 6.817 3.233 ( 0.000 -2.499 -5.730) 6.251 3.233 ( 0.000 -2.499 5.730) 6.251 3.288 ( 0.000 0.594 -0.789) 0.988 3.288 ( 0.000 0.594 0.789) 0.988 3.463 ( 0.000 -1.160 -1.611) 1.985 3.463 ( 0.000 -1.160 1.611) 1.985 3.488 ( 0.000 2.269 -6.704) 7.077 3.488 ( 0.000 2.269 6.704) 7.077 3.596 ( 0.000 3.442 -0.111) 3.443 3.596 ( 0.000 3.442 0.111) 3.443 3.644 ( 0.000 0.868 -2.355) 2.510 3.644 ( 0.000 0.868 2.355) 2.510 3.722 ( 0.000 -0.297 -0.045) 0.300 3.722 ( 0.000 -0.297 0.045) 0.300 3.839 ( 0.000 1.885 -3.449) 3.930 3.839 ( 0.000 1.885 3.449) 3.930 3.978 ( 0.000 -1.482 -4.959) 5.176 3.978 ( 0.000 -1.482 4.959) 5.176 4.012 ( 0.000 0.875 -0.707) 1.125 4.012 ( 0.000 0.875 0.707) 1.125 4.079 ( 0.000 4.558 -3.696) 5.868 4.079 ( 0.000 4.558 3.696) 5.868 4.222 ( 0.000 -3.567 -2.358) 4.276 4.222 ( 0.000 -3.567 2.358) 4.276 4.335 ( 0.000 -0.219 -0.288) 0.362 4.335 ( 0.000 -0.219 0.288) 0.362 4.513 ( 0.000 -4.187 -1.759) 4.541 4.513 ( 0.000 -4.187 1.759) 4.541 4.581 ( 0.000 0.877 -1.538) 1.770 4.581 ( 0.000 0.877 1.538) 1.770 4.653 ( 0.000 0.188 -1.374) 1.386 4.653 ( 0.000 0.188 1.374) 1.386 4.721 ( 0.000 -0.179 -3.540) 3.544 4.721 ( 0.000 -0.179 3.540) 3.544 4.785 ( 0.000 3.631 -1.257) 3.842 4.785 ( 0.000 3.631 1.257) 3.842 4.919 ( 0.000 0.948 -0.749) 1.208 4.919 ( 0.000 0.948 0.749) 1.208 5.080 ( 0.000 -2.142 -3.375) 3.998 5.080 ( 0.000 -2.142 3.375) 3.998 5.261 ( 0.000 1.407 -7.309) 7.443 5.261 ( 0.000 1.407 7.309) 7.443 5.301 ( 0.000 -3.129 -7.065) 7.727 5.301 ( 0.000 -3.129 7.065) 7.727 5.516 ( 0.000 -1.062 -3.649) 3.800 5.516 ( 0.000 -1.062 3.649) 3.800 5.748 ( 0.000 0.839 -3.364) 3.467 5.748 ( 0.000 0.839 3.364) 3.467 5.811 ( 0.000 0.538 -2.486) 2.544 5.811 ( 0.000 0.538 2.486) 2.544 5.839 ( 0.000 12.507 -3.375) 12.954 5.839 ( 0.000 12.507 3.375) 12.954 6.090 ( 0.000 0.427 -9.985) 9.994 6.090 ( 0.000 0.427 9.985) 9.994 6.514 ( 0.000 -0.535 -3.795) 3.833 6.514 ( 0.000 -0.535 3.795) 3.833 6.790 ( 0.000 -1.369 -2.735) 3.058 6.790 ( 0.000 -1.369 2.735) 3.058 7.015 ( 0.000 -2.576 -3.842) 4.625 7.015 ( 0.000 -2.576 3.842) 4.625 7.092 ( 0.000 -3.129 -4.168) 5.212 7.092 ( 0.000 -3.129 4.168) 5.212 7.989 ( 0.000 1.297 -0.239) 1.319 7.989 ( 0.000 1.297 0.239) 1.319 8.019 ( 0.000 2.028 -0.458) 2.079 8.019 ( 0.000 2.028 0.458) 2.079 11.173 ( 0.000 -1.120 -0.341) 1.171 11.173 ( 0.000 -1.120 0.341) 1.171 11.225 ( 0.000 -1.049 -0.106) 1.054 11.225 ( 0.000 -1.049 0.106) 1.054 15.389 ( 0.000 -3.559 -2.081) 4.123 15.389 ( 0.000 -3.559 2.081) 4.123 15.507 ( 0.000 -5.239 -5.286) 7.443 15.507 ( 0.000 -5.239 5.286) 7.443 15.771 ( 0.000 -4.801 -7.254) 8.699 15.771 ( 0.000 -4.801 7.254) 8.699 16.341 ( 0.000 -8.497 -1.412) 8.613 16.341 ( 0.000 -8.497 1.412) 8.613 ======================= Grid point 74 (28/36) ======================= q-point: ( 0.33 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 3.834 10.034 -12.744) 16.667 1.129 ( 3.834 10.034 12.744) 16.667 1.266 ( 10.526 9.793 -16.390) 21.802 1.266 ( 10.526 9.793 16.390) 21.802 1.567 ( -13.449 6.262 -12.191) 19.201 1.567 ( -13.449 6.262 12.191) 19.201 1.614 ( 3.203 6.353 -6.542) 9.665 1.614 ( 3.203 6.353 6.542) 9.665 1.861 ( -7.700 8.054 -8.992) 14.319 1.861 ( -7.700 8.054 8.992) 14.319 2.132 ( -6.094 1.678 -4.153) 7.563 2.132 ( -6.094 1.678 4.153) 7.563 2.330 ( 4.254 12.939 -4.328) 14.291 2.330 ( 4.254 12.939 4.328) 14.291 2.423 ( 2.912 3.980 -7.471) 8.952 2.423 ( 2.912 3.980 7.471) 8.952 2.550 ( 1.294 5.803 -1.608) 6.159 2.550 ( 1.294 5.803 1.608) 6.159 2.639 ( 4.573 6.677 -11.120) 13.753 2.639 ( 4.573 6.677 11.120) 13.753 2.766 ( -1.237 1.663 -5.293) 5.684 2.766 ( -1.237 1.663 5.293) 5.684 2.817 ( -1.126 2.149 -9.416) 9.723 2.817 ( -1.126 2.149 9.416) 9.723 2.876 ( -2.144 2.617 -0.558) 3.429 2.876 ( -2.144 2.617 0.558) 3.429 3.040 ( -2.049 2.952 -2.406) 4.325 3.040 ( -2.049 2.952 2.406) 4.325 3.051 ( -1.005 3.778 -3.010) 4.933 3.051 ( -1.005 3.778 3.010) 4.933 3.229 ( -3.926 -1.555 -1.585) 4.510 3.229 ( -3.926 -1.555 1.585) 4.510 3.371 ( 2.626 3.993 -3.075) 5.683 3.371 ( 2.626 3.993 3.075) 5.683 3.475 ( 3.438 -1.271 -3.252) 4.900 3.475 ( 3.438 -1.271 3.252) 4.900 3.534 ( 1.672 0.013 -3.318) 3.716 3.534 ( 1.672 0.013 3.318) 3.716 3.569 ( -0.631 0.331 -3.251) 3.329 3.569 ( -0.631 0.331 3.251) 3.329 3.657 ( -1.367 -2.981 -1.552) 3.629 3.657 ( -1.367 -2.981 1.552) 3.629 3.748 ( 1.810 3.873 -0.706) 4.333 3.748 ( 1.810 3.873 0.706) 4.333 3.861 ( 2.224 2.849 -3.200) 4.828 3.861 ( 2.224 2.849 3.200) 4.828 3.973 ( -2.486 0.564 -1.527) 2.972 3.973 ( -2.486 0.564 1.527) 2.972 3.985 ( -0.178 -0.522 -1.276) 1.390 3.985 ( -0.178 -0.522 1.276) 1.390 4.080 ( 0.064 3.619 -2.004) 4.137 4.080 ( 0.064 3.619 2.004) 4.137 4.242 ( 0.576 -1.911 -3.481) 4.013 4.242 ( 0.576 -1.911 3.481) 4.013 4.304 ( -1.846 -3.015 -2.376) 4.260 4.304 ( -1.846 -3.015 2.376) 4.260 4.512 ( 1.579 -1.570 -3.108) 3.823 4.512 ( 1.579 -1.570 3.108) 3.823 4.564 ( -1.360 -1.070 -2.231) 2.824 4.564 ( -1.360 -1.070 2.231) 2.824 4.671 ( 1.809 1.900 -1.130) 2.857 4.671 ( 1.809 1.900 1.130) 2.857 4.738 ( 0.156 1.104 -0.531) 1.235 4.738 ( 0.156 1.104 0.531) 1.235 4.765 ( 0.827 3.026 -1.768) 3.601 4.765 ( 0.827 3.026 1.768) 3.601 4.866 ( -3.691 1.364 -3.428) 5.219 4.866 ( -3.691 1.364 3.428) 5.219 5.071 ( -1.152 -4.448 -0.929) 4.688 5.071 ( -1.152 -4.448 0.929) 4.688 5.244 ( 0.013 1.766 -2.942) 3.431 5.244 ( 0.013 1.766 2.942) 3.431 5.342 ( 1.509 -1.674 -1.731) 2.842 5.342 ( 1.509 -1.674 1.731) 2.842 5.629 ( 6.474 -2.426 -3.832) 7.905 5.629 ( 6.474 -2.426 3.832) 7.905 5.727 ( -1.387 -0.049 -2.898) 3.213 5.727 ( -1.387 -0.049 2.898) 3.213 5.780 ( -2.498 1.401 -1.841) 3.405 5.780 ( -2.498 1.401 1.841) 3.405 5.845 ( -0.952 9.273 -2.200) 9.578 5.845 ( -0.952 9.273 2.200) 9.578 6.008 ( -2.873 2.571 -3.291) 5.069 6.008 ( -2.873 2.571 3.291) 5.069 6.530 ( 0.857 -0.359 -2.152) 2.344 6.530 ( 0.857 -0.359 2.152) 2.344 6.847 ( 2.784 -1.867 -2.823) 4.382 6.847 ( 2.784 -1.867 2.823) 4.382 6.968 ( -2.811 -2.653 -0.389) 3.885 6.968 ( -2.811 -2.653 0.389) 3.885 7.096 ( 0.401 -2.859 -2.124) 3.584 7.096 ( 0.401 -2.859 2.124) 3.584 7.996 ( 0.544 1.463 -0.276) 1.585 7.996 ( 0.544 1.463 0.276) 1.585 8.011 ( -0.565 1.826 -0.360) 1.945 8.011 ( -0.565 1.826 0.360) 1.945 11.164 ( -0.403 -1.242 -0.142) 1.314 11.164 ( -0.403 -1.242 0.142) 1.314 11.238 ( 0.616 -1.092 -0.139) 1.262 11.238 ( 0.616 -1.092 0.139) 1.262 15.391 ( 0.104 -3.790 -1.480) 4.070 15.391 ( 0.104 -3.790 1.480) 4.070 15.465 ( -1.533 -3.964 -4.958) 6.530 15.465 ( -1.533 -3.964 4.958) 6.530 15.877 ( 5.141 -5.256 -2.879) 7.896 15.877 ( 5.141 -5.256 2.879) 7.896 16.294 ( -2.737 -8.353 -1.225) 8.875 16.294 ( -2.737 -8.353 1.225) 8.875 ======================= Grid point 78 (29/36) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 0.000 9.240 -11.544) 14.786 1.272 ( 0.000 9.240 11.544) 14.786 1.381 ( 0.000 14.607 -10.809) 18.172 1.381 ( 0.000 14.607 10.809) 18.172 1.740 ( 0.000 8.280 -5.973) 10.209 1.740 ( 0.000 8.280 5.973) 10.209 1.871 ( 0.000 6.135 -7.089) 9.375 1.871 ( 0.000 6.135 7.089) 9.375 2.158 ( 0.000 4.283 -0.225) 4.289 2.158 ( 0.000 4.283 0.225) 4.289 2.309 ( 0.000 7.428 -4.369) 8.618 2.309 ( 0.000 7.428 4.369) 8.618 2.453 ( 0.000 13.861 -10.257) 17.244 2.453 ( 0.000 13.861 10.257) 17.244 2.539 ( 0.000 5.801 -5.177) 7.775 2.539 ( 0.000 5.801 5.177) 7.775 2.603 ( 0.000 2.406 -5.835) 6.311 2.603 ( 0.000 2.406 5.835) 6.311 2.747 ( 0.000 2.857 -4.697) 5.498 2.747 ( 0.000 2.857 4.697) 5.498 2.805 ( 0.000 9.344 -0.386) 9.352 2.805 ( 0.000 9.344 0.386) 9.352 2.904 ( 0.000 8.887 -1.991) 9.107 2.904 ( 0.000 8.887 1.991) 9.107 2.923 ( 0.000 3.362 -4.793) 5.855 2.923 ( 0.000 3.362 4.793) 5.855 3.172 ( 0.000 -0.823 -0.163) 0.839 3.172 ( 0.000 -0.823 0.163) 0.839 3.217 ( 0.000 4.760 -0.703) 4.812 3.217 ( 0.000 4.760 0.703) 4.812 3.284 ( 0.000 4.631 -7.423) 8.749 3.284 ( 0.000 4.631 7.423) 8.749 3.319 ( 0.000 5.642 -0.126) 5.643 3.319 ( 0.000 5.642 0.126) 5.643 3.422 ( 0.000 -2.780 -3.648) 4.587 3.422 ( 0.000 -2.780 3.648) 4.587 3.577 ( 0.000 3.200 -4.688) 5.676 3.577 ( 0.000 3.200 4.688) 5.676 3.613 ( 0.000 4.402 -4.818) 6.526 3.613 ( 0.000 4.402 4.818) 6.526 3.713 ( 0.000 2.676 -1.138) 2.908 3.713 ( 0.000 2.676 1.138) 2.908 3.776 ( 0.000 4.358 -2.751) 5.153 3.776 ( 0.000 4.358 2.751) 5.153 3.875 ( 0.000 2.356 -4.973) 5.503 3.875 ( 0.000 2.356 4.973) 5.503 3.918 ( 0.000 -3.542 -3.181) 4.761 3.918 ( 0.000 -3.542 3.181) 4.761 4.046 ( 0.000 1.067 -0.140) 1.076 4.046 ( 0.000 1.067 0.140) 1.076 4.138 ( 0.000 4.677 -1.045) 4.792 4.138 ( 0.000 4.677 1.045) 4.792 4.228 ( 0.000 3.762 -1.913) 4.221 4.228 ( 0.000 3.762 1.913) 4.221 4.312 ( 0.000 -1.494 -0.115) 1.498 4.312 ( 0.000 -1.494 0.115) 1.498 4.429 ( 0.000 -4.284 -2.159) 4.798 4.429 ( 0.000 -4.284 2.159) 4.798 4.571 ( 0.000 -3.060 -3.953) 4.999 4.571 ( 0.000 -3.060 3.953) 4.999 4.622 ( 0.000 -3.350 -0.889) 3.466 4.622 ( 0.000 -3.350 0.889) 3.466 4.735 ( 0.000 1.483 -0.637) 1.614 4.735 ( 0.000 1.483 0.637) 1.614 4.789 ( 0.000 -0.768 -0.431) 0.881 4.789 ( 0.000 -0.768 0.431) 0.881 4.986 ( 0.000 1.878 -3.631) 4.088 4.986 ( 0.000 1.878 3.631) 4.088 5.064 ( 0.000 2.810 -1.791) 3.332 5.064 ( 0.000 2.810 1.791) 3.332 5.266 ( 0.000 -0.295 -3.941) 3.952 5.266 ( 0.000 -0.295 3.941) 3.952 5.304 ( 0.000 2.125 -7.964) 8.243 5.304 ( 0.000 2.125 7.964) 8.243 5.503 ( 0.000 0.049 -3.612) 3.612 5.503 ( 0.000 0.049 3.612) 3.612 5.731 ( 0.000 -1.998 -5.629) 5.973 5.731 ( 0.000 -1.998 5.629) 5.973 5.830 ( 0.000 1.147 -1.321) 1.750 5.830 ( 0.000 1.147 1.321) 1.750 5.992 ( 0.000 1.955 -3.590) 4.088 5.992 ( 0.000 1.955 3.590) 4.088 6.173 ( 0.000 7.950 -14.282) 16.345 6.173 ( 0.000 7.950 14.282) 16.345 6.503 ( 0.000 -0.435 -2.833) 2.866 6.503 ( 0.000 -0.435 2.833) 2.866 6.754 ( 0.000 -2.305 -1.724) 2.878 6.754 ( 0.000 -2.305 1.724) 2.878 6.948 ( 0.000 -4.136 -3.296) 5.288 6.948 ( 0.000 -4.136 3.296) 5.288 7.015 ( 0.000 -4.647 -4.234) 6.286 7.015 ( 0.000 -4.647 4.234) 6.286 8.022 ( 0.000 2.050 -0.259) 2.066 8.022 ( 0.000 2.050 0.259) 2.066 8.068 ( 0.000 2.924 -0.796) 3.030 8.068 ( 0.000 2.924 0.796) 3.030 11.149 ( 0.000 -1.241 -0.233) 1.263 11.149 ( 0.000 -1.241 0.233) 1.263 11.199 ( 0.000 -1.530 -0.164) 1.539 11.199 ( 0.000 -1.530 0.164) 1.539 15.294 ( 0.000 -6.001 -2.388) 6.458 15.294 ( 0.000 -6.001 2.388) 6.458 15.378 ( 0.000 -7.572 -6.465) 9.956 15.378 ( 0.000 -7.572 6.465) 9.956 15.654 ( 0.000 -6.891 -5.571) 8.861 15.654 ( 0.000 -6.891 5.571) 8.861 16.132 ( 0.000 -12.418 -2.409) 12.650 16.132 ( 0.000 -12.418 2.409) 12.650 ======================= Grid point 80 (30/36) ======================= q-point: ( 0.33 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 7.955 11.531 -8.544) 16.408 1.399 ( 7.955 11.530 8.544) 16.408 1.408 ( 3.551 10.438 -8.566) 13.961 1.408 ( 3.551 10.438 8.566) 13.961 1.613 ( -8.643 2.784 -8.285) 12.292 1.613 ( -8.643 2.784 8.285) 12.292 1.838 ( -1.496 11.524 -6.275) 13.207 1.838 ( -1.496 11.524 6.275) 13.207 2.076 ( -8.535 12.183 -2.856) 15.147 2.076 ( -8.535 12.183 2.856) 15.147 2.204 ( -2.314 4.305 -2.762) 5.614 2.204 ( -2.314 4.305 2.762) 5.614 2.517 ( 2.775 6.313 -0.923) 6.958 2.517 ( 2.775 6.313 0.923) 6.958 2.579 ( 0.694 5.256 -3.677) 6.452 2.579 ( 0.694 5.256 3.677) 6.452 2.626 ( 4.320 8.197 -5.432) 10.741 2.626 ( 4.320 8.197 5.432) 10.741 2.795 ( 5.244 6.963 -8.856) 12.426 2.795 ( 5.244 6.963 8.856) 12.426 2.859 ( -1.346 5.110 -4.509) 6.947 2.859 ( -1.346 5.110 4.509) 6.947 2.900 ( -2.417 3.761 -0.993) 4.579 2.900 ( -2.417 3.761 0.993) 4.579 2.969 ( 4.441 9.612 -3.108) 11.035 2.969 ( 4.441 9.612 3.108) 11.035 3.080 ( 0.339 4.070 -2.760) 4.929 3.080 ( 0.339 4.070 2.760) 4.929 3.163 ( -5.430 5.528 -1.675) 7.927 3.163 ( -5.430 5.528 1.675) 7.927 3.232 ( -5.887 1.893 -4.062) 7.398 3.232 ( -5.887 1.893 4.062) 7.398 3.420 ( 5.307 1.476 -5.853) 8.038 3.420 ( 5.307 1.476 5.853) 8.038 3.456 ( 2.581 1.010 -3.716) 4.636 3.456 ( 2.581 1.010 3.716) 4.636 3.537 ( -1.102 -2.158 -4.850) 5.422 3.537 ( -1.102 -2.158 4.850) 5.422 3.602 ( -1.211 7.012 -3.343) 7.862 3.602 ( -1.211 7.012 3.343) 7.862 3.654 ( -2.223 2.452 -0.865) 3.421 3.654 ( -2.223 2.452 0.865) 3.421 3.821 ( -0.075 0.187 -1.082) 1.101 3.821 ( -0.075 0.187 1.082) 1.101 3.929 ( 2.537 -3.461 -1.212) 4.459 3.929 ( 2.537 -3.460 1.212) 4.459 3.943 ( 4.098 5.897 -1.148) 7.272 3.943 ( 4.098 5.896 1.148) 7.272 4.018 ( -1.932 2.342 -2.653) 4.031 4.018 ( -1.932 2.342 2.653) 4.031 4.136 ( -1.768 3.570 -0.449) 4.009 4.136 ( -1.768 3.570 0.449) 4.009 4.227 ( -0.702 0.430 -1.422) 1.643 4.227 ( -0.702 0.430 1.422) 1.643 4.252 ( -2.268 -0.850 -1.756) 2.991 4.252 ( -2.268 -0.850 1.756) 2.991 4.466 ( 2.768 -2.948 -3.687) 5.472 4.466 ( 2.768 -2.948 3.687) 5.472 4.550 ( -1.523 -1.482 -3.226) 3.863 4.550 ( -1.523 -1.482 3.226) 3.863 4.655 ( 2.220 -3.373 -3.029) 5.048 4.655 ( 2.220 -3.373 3.029) 5.048 4.706 ( -1.717 -1.750 -2.407) 3.435 4.706 ( -1.717 -1.750 2.407) 3.435 4.843 ( 3.578 3.307 -1.414) 5.073 4.843 ( 3.578 3.307 1.414) 5.073 4.941 ( -1.787 4.430 -0.974) 4.875 4.941 ( -1.787 4.430 0.974) 4.875 5.012 ( -4.274 -0.186 -3.576) 5.576 5.012 ( -4.274 -0.186 3.576) 5.576 5.285 ( 1.068 1.974 -0.884) 2.412 5.285 ( 1.068 1.974 0.884) 2.412 5.324 ( 1.316 -0.336 -1.081) 1.736 5.324 ( 1.316 -0.336 1.081) 1.736 5.584 ( 4.848 -1.740 -3.768) 6.382 5.584 ( 4.848 -1.740 3.768) 6.382 5.704 ( -1.690 -1.749 -3.507) 4.268 5.704 ( -1.690 -1.749 3.507) 4.268 5.785 ( -3.631 0.318 -2.367) 4.346 5.785 ( -3.631 0.318 2.367) 4.346 6.014 ( 2.488 4.608 -4.411) 6.846 6.014 ( 2.488 4.608 4.411) 6.846 6.100 ( -4.440 7.565 -9.637) 13.032 6.100 ( -4.440 7.566 9.637) 13.032 6.523 ( 1.011 -0.237 -1.604) 1.911 6.523 ( 1.011 -0.237 1.604) 1.911 6.798 ( 2.492 -3.071 -2.143) 4.499 6.798 ( 2.492 -3.071 2.143) 4.499 6.902 ( -2.763 -3.949 -0.227) 4.825 6.902 ( -2.763 -3.949 0.227) 4.825 7.022 ( 0.381 -4.576 -1.822) 4.941 7.022 ( 0.381 -4.576 1.822) 4.941 8.033 ( 0.856 2.266 -0.361) 2.449 8.033 ( 0.856 2.266 0.361) 2.449 8.057 ( -0.901 2.701 -0.588) 2.907 8.057 ( -0.901 2.701 0.588) 2.907 11.137 ( -0.518 -1.396 -0.119) 1.493 11.137 ( -0.518 -1.396 0.119) 1.493 11.211 ( 0.536 -1.575 -0.070) 1.665 11.211 ( 0.536 -1.575 0.070) 1.665 15.292 ( -0.114 -6.183 -1.098) 6.280 15.292 ( -0.114 -6.183 1.098) 6.280 15.361 ( -0.629 -6.462 -3.991) 7.621 15.361 ( -0.629 -6.462 3.991) 7.621 15.746 ( 4.977 -7.874 -2.839) 9.738 15.746 ( 4.977 -7.874 2.839) 9.738 16.086 ( -2.901 -12.487 -1.698) 12.932 16.086 ( -2.901 -12.487 1.698) 12.932 ======================= Grid point 84 (31/36) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.000 9.790 -3.672) 10.456 1.455 ( 0.000 9.790 3.672) 10.456 1.659 ( 0.000 10.797 -2.291) 11.038 1.659 ( 0.000 10.797 2.291) 11.038 1.807 ( 0.000 3.919 -4.104) 5.675 1.807 ( 0.000 3.919 4.104) 5.675 2.062 ( 0.000 11.226 -6.707) 13.077 2.062 ( 0.000 11.226 6.707) 13.077 2.226 ( 0.000 4.125 -2.616) 4.885 2.226 ( 0.000 4.125 2.616) 4.885 2.401 ( 0.000 3.231 -2.607) 4.151 2.401 ( 0.000 3.231 2.607) 4.151 2.589 ( 0.000 3.696 -1.851) 4.134 2.589 ( 0.000 3.696 1.851) 4.134 2.635 ( 0.000 0.935 -1.161) 1.491 2.635 ( 0.000 0.935 1.161) 1.491 2.658 ( 0.000 1.387 -11.500) 11.583 2.658 ( 0.000 1.387 11.500) 11.583 2.812 ( 0.000 2.049 -2.445) 3.190 2.812 ( 0.000 2.049 2.445) 3.190 2.938 ( 0.000 0.766 -0.844) 1.139 2.938 ( 0.000 0.766 0.844) 1.139 3.031 ( 0.000 7.746 -3.117) 8.349 3.031 ( 0.000 7.746 3.117) 8.349 3.093 ( 0.000 9.637 -5.371) 11.032 3.093 ( 0.000 9.637 5.371) 11.032 3.186 ( 0.000 -0.013 -3.912) 3.912 3.186 ( 0.000 -0.013 3.912) 3.912 3.243 ( 0.000 5.299 -4.748) 7.115 3.243 ( 0.000 5.299 4.748) 7.115 3.342 ( 0.000 -0.116 -4.007) 4.009 3.342 ( 0.000 -0.116 4.007) 4.009 3.408 ( 0.000 4.675 -5.820) 7.465 3.408 ( 0.000 4.675 5.820) 7.465 3.492 ( 0.000 1.826 -0.997) 2.081 3.492 ( 0.000 1.826 0.997) 2.081 3.643 ( 0.000 12.827 -2.096) 12.997 3.643 ( 0.000 12.827 2.096) 12.997 3.666 ( 0.000 -5.065 -4.049) 6.485 3.666 ( 0.000 -5.065 4.049) 6.485 3.735 ( 0.000 -1.453 -3.526) 3.814 3.735 ( 0.000 -1.453 3.526) 3.814 3.814 ( 0.000 -0.051 -0.399) 0.402 3.814 ( 0.000 -0.051 0.399) 0.402 3.937 ( 0.000 9.083 -0.839) 9.121 3.937 ( 0.000 9.083 0.839) 9.122 3.973 ( 0.000 7.715 -1.114) 7.795 3.973 ( 0.000 7.715 1.114) 7.795 4.080 ( 0.000 0.426 -0.668) 0.792 4.080 ( 0.000 0.425 0.668) 0.792 4.217 ( 0.000 2.305 -1.010) 2.517 4.218 ( 0.000 2.305 1.010) 2.517 4.308 ( 0.000 -0.153 -2.263) 2.268 4.308 ( 0.000 -0.153 2.263) 2.268 4.346 ( 0.000 6.886 -1.268) 7.002 4.346 ( 0.000 6.886 1.268) 7.002 4.385 ( 0.000 1.997 -2.912) 3.531 4.385 ( 0.000 1.997 2.912) 3.531 4.483 ( 0.000 -3.315 -3.805) 5.047 4.483 ( 0.000 -3.316 3.805) 5.047 4.569 ( 0.000 -1.610 -0.096) 1.613 4.569 ( 0.000 -1.610 0.096) 1.613 4.721 ( 0.000 -1.720 -0.114) 1.724 4.721 ( 0.000 -1.720 0.114) 1.724 4.812 ( 0.000 1.790 -1.245) 2.180 4.812 ( 0.000 1.790 1.245) 2.180 4.996 ( 0.000 0.797 -0.895) 1.199 4.996 ( 0.000 0.797 0.895) 1.199 5.136 ( 0.000 2.411 -3.997) 4.668 5.136 ( 0.000 2.411 3.997) 4.668 5.265 ( 0.000 0.133 -2.099) 2.103 5.265 ( 0.000 0.133 2.099) 2.103 5.356 ( 0.000 3.666 -4.647) 5.919 5.356 ( 0.000 3.666 4.647) 5.919 5.518 ( 0.000 1.182 -1.620) 2.005 5.518 ( 0.000 1.182 1.620) 2.005 5.695 ( 0.000 -1.312 -3.363) 3.609 5.695 ( 0.000 -1.312 3.363) 3.609 5.847 ( 0.000 0.838 -2.269) 2.419 5.847 ( 0.000 0.838 2.269) 2.419 5.991 ( 0.000 -1.425 -4.864) 5.069 5.991 ( 0.000 -1.425 4.864) 5.069 6.290 ( 0.000 3.152 -12.812) 13.194 6.290 ( 0.000 3.152 12.812) 13.194 6.501 ( 0.000 0.218 -1.844) 1.857 6.501 ( 0.000 0.218 1.844) 1.857 6.704 ( 0.000 -2.816 -0.680) 2.897 6.704 ( 0.000 -2.816 0.680) 2.897 6.865 ( 0.000 -4.265 -2.483) 4.935 6.865 ( 0.000 -4.265 2.483) 4.935 6.924 ( 0.000 -4.496 -3.779) 5.874 6.924 ( 0.000 -4.496 3.779) 5.874 8.063 ( 0.000 2.101 -0.240) 2.115 8.063 ( 0.000 2.101 0.240) 2.115 8.124 ( 0.000 2.697 -0.889) 2.840 8.124 ( 0.000 2.697 0.889) 2.840 11.128 ( 0.000 -0.811 -0.044) 0.813 11.128 ( 0.000 -0.811 0.044) 0.813 11.170 ( 0.000 -1.429 -0.327) 1.465 11.170 ( 0.000 -1.429 0.327) 1.465 15.170 ( 0.000 -6.527 -2.879) 7.133 15.170 ( 0.000 -6.527 2.879) 7.133 15.233 ( 0.000 -7.140 -5.136) 8.795 15.233 ( 0.000 -7.140 5.136) 8.795 15.518 ( 0.000 -6.918 -3.570) 7.785 15.518 ( 0.000 -6.918 3.570) 7.785 15.886 ( 0.000 -12.584 -1.888) 12.725 15.886 ( 0.000 -12.584 1.888) 12.725 ======================= Grid point 86 (32/36) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 2.283 4.276 -5.980) 7.698 1.499 ( 2.283 4.276 5.980) 7.698 1.622 ( -2.016 5.991 -1.969) 6.621 1.622 ( -2.016 5.991 1.969) 6.621 1.810 ( 1.429 16.974 -5.393) 17.867 1.810 ( 1.429 16.974 5.393) 17.867 2.042 ( -2.554 9.991 -2.265) 10.558 2.042 ( -2.554 9.991 2.265) 10.558 2.236 ( 1.259 4.114 -3.918) 5.819 2.236 ( 1.259 4.114 3.918) 5.819 2.314 ( -5.693 8.255 -4.693) 11.072 2.314 ( -5.693 8.255 4.693) 11.072 2.576 ( 2.221 1.132 -1.547) 2.934 2.576 ( 2.221 1.132 1.547) 2.934 2.643 ( -1.660 1.702 -3.260) 4.035 2.643 ( -1.660 1.702 3.260) 4.035 2.715 ( 5.381 0.536 -3.613) 6.504 2.715 ( 5.381 0.536 3.613) 6.504 2.829 ( -2.225 -1.983 -1.785) 3.474 2.829 ( -2.225 -1.983 1.785) 3.474 2.978 ( 1.256 0.292 -1.605) 2.059 2.978 ( 1.256 0.292 1.605) 2.059 3.002 ( 0.076 6.268 -3.917) 7.392 3.002 ( 0.076 6.268 3.917) 7.392 3.114 ( 1.548 5.001 -5.043) 7.269 3.114 ( 1.548 5.001 5.043) 7.269 3.170 ( -1.973 1.047 -3.577) 4.217 3.170 ( -1.973 1.047 3.577) 4.217 3.242 ( 1.177 7.971 -3.555) 8.807 3.242 ( 1.177 7.971 3.555) 8.807 3.314 ( -3.702 4.719 -3.007) 6.709 3.314 ( -3.702 4.719 3.007) 6.709 3.466 ( 4.848 2.947 -5.463) 7.877 3.466 ( 4.848 2.947 5.463) 7.877 3.502 ( 1.826 1.954 -3.887) 4.718 3.502 ( 1.826 1.954 3.887) 4.718 3.610 ( -0.583 11.498 -3.313) 11.980 3.610 ( -0.583 11.498 3.313) 11.980 3.662 ( -4.309 1.350 -2.877) 5.354 3.662 ( -4.309 1.350 2.877) 5.354 3.724 ( -0.316 -4.472 -2.227) 5.005 3.724 ( -0.316 -4.472 2.227) 5.005 3.851 ( 3.135 -0.760 -1.812) 3.700 3.851 ( 3.135 -0.760 1.812) 3.700 3.889 ( -1.656 10.798 -1.339) 11.006 3.889 ( -1.656 10.798 1.339) 11.006 3.988 ( -0.732 1.365 -2.227) 2.712 3.988 ( -0.732 1.365 2.227) 2.712 4.074 ( 2.264 1.705 -0.872) 2.965 4.074 ( 2.264 1.705 0.872) 2.965 4.195 ( -5.368 -0.986 -2.666) 6.074 4.195 ( -5.368 -0.986 2.666) 6.074 4.274 ( 0.705 7.156 -1.580) 7.363 4.274 ( 0.705 7.156 1.580) 7.363 4.321 ( -1.099 3.621 -1.334) 4.012 4.321 ( -1.099 3.621 1.334) 4.012 4.435 ( 1.964 2.142 -2.679) 3.952 4.435 ( 1.964 2.142 2.679) 3.952 4.500 ( 0.190 -1.924 -1.919) 2.724 4.500 ( 0.190 -1.924 1.919) 2.724 4.591 ( 2.416 -2.526 -1.420) 3.773 4.591 ( 2.416 -2.526 1.420) 3.773 4.681 ( -2.081 -0.466 -1.220) 2.457 4.681 ( -2.081 -0.466 1.220) 2.457 4.893 ( 5.153 1.825 -0.710) 5.512 4.893 ( 5.153 1.825 0.710) 5.513 4.987 ( -1.023 1.527 -2.061) 2.762 4.987 ( -1.023 1.527 2.061) 2.762 5.064 ( -4.528 3.230 -3.846) 6.762 5.064 ( -4.528 3.230 3.846) 6.762 5.300 ( 2.009 -0.065 -2.501) 3.208 5.300 ( 2.009 -0.065 2.501) 3.208 5.335 ( -1.169 1.431 -3.020) 3.541 5.335 ( -1.169 1.431 3.020) 3.541 5.570 ( 2.601 0.052 -1.631) 3.071 5.570 ( 2.601 0.052 1.631) 3.071 5.679 ( -0.428 -0.485 -2.542) 2.623 5.679 ( -0.428 -0.485 2.542) 2.623 5.800 ( -3.137 1.342 -2.177) 4.048 5.800 ( -3.137 1.342 2.177) 4.048 6.045 ( 3.939 -0.658 -4.790) 6.236 6.045 ( 3.939 -0.658 4.790) 6.236 6.223 ( -4.441 3.849 -8.786) 10.570 6.223 ( -4.441 3.849 8.786) 10.570 6.523 ( 1.134 0.250 -1.040) 1.559 6.523 ( 1.134 0.250 1.040) 1.559 6.734 ( 1.922 -3.424 -1.227) 4.114 6.734 ( 1.922 -3.424 1.227) 4.114 6.827 ( -2.296 -3.583 -0.317) 4.267 6.827 ( -2.296 -3.583 0.317) 4.267 6.929 ( 0.147 -4.906 -1.606) 5.164 6.929 ( 0.147 -4.906 1.606) 5.164 8.078 ( 1.156 2.259 -0.376) 2.566 8.078 ( 1.156 2.259 0.376) 2.566 8.109 ( -1.198 2.550 -0.671) 2.896 8.109 ( -1.198 2.550 0.671) 2.896 11.115 ( -0.574 -0.771 -0.022) 0.961 11.115 ( -0.574 -0.771 0.022) 0.961 11.181 ( 0.447 -1.544 -0.131) 1.613 11.181 ( 0.447 -1.544 0.131) 1.613 15.167 ( -0.127 -6.419 -1.260) 6.543 15.167 ( -0.127 -6.419 1.260) 6.543 15.229 ( -0.200 -6.981 -2.717) 7.493 15.229 ( -0.200 -6.981 2.717) 7.493 15.591 ( 4.402 -7.757 -2.314) 9.214 15.591 ( 4.402 -7.757 2.314) 9.214 15.840 ( -3.079 -12.506 -1.395) 12.954 15.840 ( -3.079 -12.506 1.395) 12.954 ======================= Grid point 90 (33/36) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 0.000 6.598 -2.597) 7.091 1.620 ( 0.000 6.598 2.597) 7.091 1.724 ( 0.000 0.041 -3.132) 3.132 1.724 ( 0.000 0.041 3.132) 3.132 1.993 ( 0.000 11.830 -0.105) 11.830 1.993 ( 0.000 11.830 0.105) 11.830 2.260 ( 0.000 8.288 -0.613) 8.311 2.260 ( 0.000 8.288 0.613) 8.311 2.343 ( 0.000 7.309 -1.124) 7.395 2.343 ( 0.000 7.309 1.124) 7.395 2.446 ( 0.000 1.770 -5.507) 5.785 2.446 ( 0.000 1.770 5.507) 5.785 2.600 ( 0.000 -2.876 -1.137) 3.093 2.600 ( 0.000 -2.876 1.137) 3.093 2.653 ( 0.000 0.051 -7.333) 7.333 2.653 ( 0.000 0.051 7.333) 7.333 2.683 ( 0.000 3.332 -2.749) 4.319 2.683 ( 0.000 3.332 2.749) 4.319 2.841 ( 0.000 1.707 -1.769) 2.458 2.841 ( 0.000 1.707 1.769) 2.458 2.916 ( 0.000 -1.281 -2.331) 2.660 2.916 ( 0.000 -1.281 2.331) 2.660 3.071 ( 0.000 -1.546 -1.666) 2.273 3.071 ( 0.000 -1.546 1.666) 2.273 3.144 ( 0.000 0.243 -1.348) 1.370 3.144 ( 0.000 0.243 1.348) 1.370 3.201 ( 0.000 0.728 -0.392) 0.827 3.201 ( 0.000 0.728 0.392) 0.827 3.290 ( 0.000 -1.014 -1.740) 2.014 3.290 ( 0.000 -1.014 1.740) 2.014 3.389 ( 0.000 1.337 -5.391) 5.554 3.389 ( 0.000 1.337 5.391) 5.554 3.429 ( 0.000 -4.031 -0.887) 4.127 3.429 ( 0.000 -4.031 0.887) 4.127 3.527 ( 0.000 -6.119 -2.984) 6.808 3.527 ( 0.000 -6.119 2.984) 6.808 3.666 ( 0.000 0.265 -4.464) 4.472 3.666 ( 0.000 0.265 4.464) 4.472 3.707 ( 0.000 9.134 -5.790) 10.814 3.707 ( 0.000 9.134 5.790) 10.814 3.795 ( 0.000 4.069 -4.505) 6.070 3.795 ( 0.000 4.069 4.505) 6.070 3.890 ( 0.000 2.852 -2.387) 3.719 3.890 ( 0.000 2.852 2.387) 3.719 3.991 ( 0.000 4.495 -0.672) 4.545 3.991 ( 0.000 4.495 0.672) 4.545 4.133 ( 0.000 5.193 -5.619) 7.651 4.133 ( 0.000 5.193 5.619) 7.651 4.205 ( 0.000 7.839 -1.932) 8.073 4.205 ( 0.000 7.839 1.932) 8.073 4.228 ( 0.000 -0.132 -3.855) 3.857 4.228 ( 0.000 -0.131 3.854) 3.857 4.283 ( 0.000 -0.450 -2.012) 2.062 4.283 ( 0.000 -0.450 2.012) 2.062 4.396 ( 0.000 2.231 -1.845) 2.895 4.396 ( 0.000 2.231 1.845) 2.895 4.451 ( 0.000 3.083 -0.076) 3.084 4.451 ( 0.000 3.083 0.076) 3.084 4.533 ( 0.000 5.091 -0.920) 5.174 4.533 ( 0.000 5.091 0.920) 5.174 4.605 ( 0.000 5.129 -3.279) 6.088 4.605 ( 0.000 5.129 3.279) 6.088 4.722 ( 0.000 1.751 -1.610) 2.379 4.722 ( 0.000 1.751 1.610) 2.379 4.816 ( 0.000 -1.460 -3.070) 3.400 4.816 ( 0.000 -1.460 3.070) 3.400 5.029 ( 0.000 1.267 -3.052) 3.305 5.029 ( 0.000 1.267 3.052) 3.305 5.146 ( 0.000 0.468 -5.957) 5.975 5.146 ( 0.000 0.468 5.957) 5.975 5.289 ( 0.000 2.271 -0.183) 2.278 5.289 ( 0.000 2.271 0.183) 2.278 5.432 ( 0.000 3.479 -1.617) 3.836 5.432 ( 0.000 3.479 1.617) 3.836 5.528 ( 0.000 -0.304 -1.430) 1.462 5.528 ( 0.000 -0.304 1.430) 1.462 5.691 ( 0.000 0.768 -1.674) 1.842 5.691 ( 0.000 0.768 1.674) 1.842 5.875 ( 0.000 1.870 -0.779) 2.026 5.875 ( 0.000 1.870 0.779) 2.026 5.945 ( 0.000 -2.290 -3.749) 4.393 5.945 ( 0.000 -2.290 3.749) 4.393 6.287 ( 0.000 -3.274 -10.353) 10.858 6.287 ( 0.000 -3.274 10.353) 10.858 6.512 ( 0.000 0.962 -1.171) 1.516 6.512 ( 0.000 0.962 1.171) 1.516 6.647 ( 0.000 -3.077 -0.259) 3.088 6.647 ( 0.000 -3.077 0.259) 3.088 6.792 ( 0.000 -3.098 -1.505) 3.444 6.792 ( 0.000 -3.098 1.505) 3.444 6.850 ( 0.000 -3.047 -2.703) 4.074 6.850 ( 0.000 -3.047 2.703) 4.074 8.100 ( 0.000 1.555 -0.167) 1.564 8.100 ( 0.000 1.555 0.167) 1.564 8.168 ( 0.000 1.807 -0.681) 1.931 8.168 ( 0.000 1.807 0.681) 1.931 11.118 ( 0.000 -0.305 -0.043) 0.308 11.118 ( 0.000 -0.305 0.043) 0.308 11.146 ( 0.000 -1.031 -0.303) 1.075 11.146 ( 0.000 -1.031 0.303) 1.075 15.057 ( 0.000 -4.949 -2.464) 5.529 15.057 ( 0.000 -4.949 2.464) 5.529 15.114 ( 0.000 -5.022 -2.953) 5.826 15.114 ( 0.000 -5.022 2.953) 5.826 15.400 ( 0.000 -5.114 -1.915) 5.461 15.400 ( 0.000 -5.114 1.915) 5.461 15.669 ( 0.000 -9.412 -1.001) 9.465 15.669 ( 0.000 -9.412 1.001) 9.465 ======================= Grid point 92 (34/36) ======================= q-point: ( 0.33 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -2.290 4.168 -1.138) 4.889 1.577 ( -2.290 4.168 1.138) 4.889 1.717 ( 0.042 3.148 -1.446) 3.464 1.717 ( 0.042 3.148 1.446) 3.464 2.095 ( 6.662 10.656 -4.583) 13.377 2.095 ( 6.662 10.656 4.583) 13.377 2.229 ( -3.785 9.566 -2.693) 10.634 2.229 ( -3.785 9.566 2.693) 10.634 2.342 ( 0.920 7.473 -1.199) 7.624 2.342 ( 0.920 7.473 1.199) 7.624 2.459 ( -1.437 6.023 -3.977) 7.359 2.459 ( -1.437 6.023 3.977) 7.359 2.596 ( 2.489 1.569 -1.302) 3.217 2.596 ( 2.489 1.569 1.302) 3.217 2.651 ( 0.465 -1.382 -5.775) 5.956 2.651 ( 0.465 -1.382 5.775) 5.956 2.703 ( 0.187 0.474 -3.153) 3.194 2.703 ( 0.187 0.474 3.153) 3.194 2.793 ( -3.173 -1.422 -2.566) 4.321 2.793 ( -3.173 -1.422 2.566) 4.321 2.942 ( 1.117 -2.903 -0.943) 3.250 2.942 ( 1.117 -2.903 0.943) 3.250 3.031 ( -0.672 -1.562 -2.114) 2.713 3.031 ( -0.672 -1.562 2.114) 2.713 3.166 ( -1.063 0.990 -1.567) 2.137 3.166 ( -1.063 0.990 1.567) 2.137 3.167 ( -1.117 0.829 -0.146) 1.399 3.167 ( -1.117 0.829 0.146) 1.399 3.299 ( 0.804 0.080 -1.009) 1.293 3.299 ( 0.804 0.080 1.009) 1.293 3.361 ( -1.737 -1.114 -0.808) 2.216 3.361 ( -1.737 -1.114 0.808) 2.216 3.465 ( 3.018 -2.668 -2.991) 5.017 3.465 ( 3.018 -2.668 2.991) 5.017 3.535 ( -0.153 -7.147 -2.710) 7.645 3.535 ( -0.153 -7.148 2.710) 7.645 3.654 ( -2.362 -0.600 -0.484) 2.484 3.654 ( -2.362 -0.600 0.484) 2.484 3.735 ( 3.663 2.780 -2.806) 5.387 3.735 ( 3.663 2.780 2.806) 5.387 3.783 ( -0.721 3.324 -7.967) 8.663 3.783 ( -0.721 3.324 7.967) 8.663 3.901 ( 0.787 12.875 -3.555) 13.380 3.901 ( 0.788 12.875 3.555) 13.380 4.007 ( -1.298 4.133 -3.523) 5.584 4.007 ( -1.298 4.133 3.523) 5.584 4.071 ( -1.593 2.106 -1.724) 3.153 4.071 ( -1.593 2.105 1.724) 3.153 4.157 ( -1.114 2.524 -1.074) 2.961 4.157 ( -1.114 2.525 1.073) 2.961 4.213 ( -2.585 2.803 -1.763) 4.201 4.213 ( -2.585 2.803 1.763) 4.201 4.307 ( 2.045 2.681 -1.542) 3.708 4.307 ( 2.045 2.681 1.542) 3.708 4.380 ( -0.740 2.710 -1.901) 3.392 4.380 ( -0.740 2.710 1.901) 3.392 4.496 ( 1.443 4.041 -0.524) 4.322 4.496 ( 1.443 4.041 0.524) 4.322 4.572 ( -0.955 6.337 -0.360) 6.419 4.572 ( -0.955 6.337 0.360) 6.419 4.608 ( 3.511 3.864 -1.622) 5.466 4.608 ( 3.511 3.864 1.622) 5.466 4.698 ( -1.253 2.366 -0.671) 2.760 4.698 ( -1.253 2.366 0.671) 2.760 4.895 ( 5.112 -2.079 -1.811) 5.809 4.895 ( 5.112 -2.079 1.811) 5.809 5.004 ( -2.865 -1.121 -1.889) 3.609 5.004 ( -2.865 -1.121 1.889) 3.609 5.118 ( -1.234 3.980 -3.532) 5.463 5.118 ( -1.235 3.980 3.532) 5.463 5.310 ( 1.269 1.126 -0.359) 1.734 5.310 ( 1.269 1.126 0.359) 1.734 5.373 ( -2.816 2.498 -1.067) 3.913 5.373 ( -2.816 2.498 1.067) 3.913 5.565 ( 1.033 -1.193 -1.370) 2.090 5.565 ( 1.033 -1.193 1.370) 2.090 5.691 ( 0.643 1.631 -1.368) 2.224 5.691 ( 0.643 1.631 1.368) 2.224 5.843 ( -1.925 3.040 -0.162) 3.602 5.843 ( -1.925 3.040 0.162) 3.602 5.999 ( 3.216 -3.431 -3.722) 5.997 5.999 ( 3.216 -3.431 3.722) 5.997 6.237 ( -3.125 -2.256 -6.669) 7.703 6.237 ( -3.126 -2.256 6.669) 7.703 6.534 ( 1.140 0.919 -0.673) 1.612 6.534 ( 1.140 0.919 0.673) 1.612 6.669 ( 1.381 -3.329 -0.488) 3.637 6.669 ( 1.381 -3.329 0.488) 3.637 6.771 ( -1.311 -2.058 -0.577) 2.508 6.771 ( -1.311 -2.058 0.577) 2.508 6.841 ( -0.469 -3.938 -1.445) 4.221 6.841 ( -0.469 -3.938 1.445) 4.221 8.116 ( 1.334 1.625 -0.277) 2.121 8.116 ( 1.334 1.625 0.277) 2.121 8.151 ( -1.367 1.745 -0.521) 2.277 8.151 ( -1.367 1.745 0.521) 2.277 11.108 ( -0.438 -0.008 -0.036) 0.440 11.108 ( -0.438 -0.008 0.036) 0.440 11.153 ( 0.284 -1.314 -0.128) 1.350 11.153 ( 0.284 -1.314 0.128) 1.350 15.058 ( 0.103 -4.602 -1.343) 4.795 15.058 ( 0.103 -4.602 1.343) 4.795 15.105 ( -0.419 -5.498 -1.704) 5.771 15.105 ( -0.419 -5.498 1.704) 5.771 15.461 ( 4.008 -5.453 -1.517) 6.936 15.461 ( 4.008 -5.453 1.517) 6.936 15.625 ( -3.134 -9.298 -0.930) 9.856 15.625 ( -3.134 -9.298 0.930) 9.856 ======================= Grid point 96 (35/36) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 0.000 1.330 -2.528) 2.856 1.695 ( 0.000 1.330 2.527) 2.856 1.728 ( 0.000 0.528 -2.454) 2.510 1.728 ( 0.000 0.527 2.455) 2.511 2.208 ( 0.000 9.723 -1.970) 9.921 2.208 ( 0.000 9.723 1.970) 9.921 2.352 ( 0.000 1.035 -1.050) 1.475 2.352 ( 0.000 1.035 1.050) 1.475 2.410 ( 0.000 -2.538 -7.450) 7.871 2.410 ( 0.000 -2.538 7.450) 7.871 2.476 ( 0.000 1.499 -3.122) 3.463 2.476 ( 0.000 1.499 3.122) 3.463 2.582 ( 0.000 2.337 -2.128) 3.160 2.582 ( 0.000 2.337 2.128) 3.160 2.633 ( 0.000 -1.300 -0.829) 1.541 2.633 ( 0.000 -1.300 0.828) 1.541 2.732 ( 0.000 0.530 -3.457) 3.497 2.732 ( 0.000 0.530 3.457) 3.497 2.874 ( 0.000 1.422 -1.363) 1.970 2.874 ( 0.000 1.422 1.363) 1.969 2.913 ( 0.000 0.629 -1.851) 1.955 2.913 ( 0.000 0.629 1.851) 1.955 3.059 ( 0.000 0.533 -0.470) 0.710 3.059 ( 0.000 0.533 0.470) 0.710 3.143 ( 0.000 -0.264 -1.113) 1.143 3.143 ( 0.000 -0.264 1.113) 1.144 3.207 ( 0.000 1.001 -0.932) 1.367 3.207 ( 0.000 1.001 0.932) 1.367 3.269 ( 0.000 -1.609 -0.409) 1.660 3.269 ( 0.000 -1.608 0.409) 1.659 3.329 ( 0.000 -4.477 -0.905) 4.567 3.329 ( 0.000 -4.477 0.905) 4.567 3.411 ( 0.000 0.750 -0.943) 1.205 3.411 ( 0.000 0.750 0.942) 1.204 3.467 ( 0.000 0.551 -3.672) 3.713 3.467 ( 0.000 0.551 3.672) 3.714 3.596 ( 0.000 -3.720 -4.987) 6.222 3.596 ( 0.000 -3.720 4.987) 6.222 3.671 ( 0.000 -4.291 -0.721) 4.351 3.671 ( 0.000 -4.291 0.721) 4.351 3.841 ( 0.000 -1.266 -1.408) 1.893 3.841 ( 0.000 -1.265 1.408) 1.893 4.045 ( 0.000 6.543 -4.242) 7.798 4.045 ( 0.000 6.543 4.242) 7.797 4.120 ( 0.000 1.796 -1.125) 2.119 4.120 ( 0.000 1.796 1.125) 2.119 4.148 ( 0.000 2.832 -0.529) 2.881 4.148 ( 0.000 2.831 0.529) 2.880 4.219 ( 0.000 -0.339 -0.943) 1.003 4.219 ( 0.000 -0.340 0.944) 1.003 4.267 ( 0.000 0.759 -0.431) 0.873 4.267 ( 0.000 0.758 0.431) 0.873 4.357 ( 0.000 5.279 -0.957) 5.365 4.357 ( 0.000 5.280 0.957) 5.366 4.432 ( 0.000 -0.861 -0.972) 1.298 4.432 ( 0.000 -0.860 0.972) 1.297 4.511 ( 0.000 4.158 -3.086) 5.178 4.511 ( 0.000 4.158 3.086) 5.178 4.636 ( 0.000 0.550 -0.409) 0.686 4.636 ( 0.000 0.550 0.409) 0.685 4.706 ( 0.000 5.230 -0.209) 5.234 4.706 ( 0.000 5.230 0.209) 5.234 4.735 ( 0.000 0.106 -1.393) 1.397 4.735 ( 0.000 0.106 1.393) 1.397 4.804 ( 0.000 1.890 -4.659) 5.027 4.804 ( 0.000 1.889 4.659) 5.027 4.966 ( 0.000 -6.006 -1.652) 6.229 4.966 ( 0.000 -6.007 1.652) 6.230 5.222 ( 0.000 4.783 -1.060) 4.899 5.222 ( 0.000 4.783 1.060) 4.899 5.326 ( 0.000 0.997 -0.037) 0.997 5.326 ( 0.000 0.996 0.037) 0.997 5.449 ( 0.000 -1.552 -1.798) 2.375 5.449 ( 0.000 -1.552 1.798) 2.375 5.535 ( 0.000 1.082 -0.124) 1.089 5.535 ( 0.000 1.081 0.124) 1.088 5.716 ( 0.000 1.813 -0.626) 1.918 5.716 ( 0.000 1.814 0.626) 1.918 5.837 ( 0.000 -3.694 -2.482) 4.450 5.837 ( 0.000 -3.694 2.483) 4.451 6.012 ( 0.000 7.394 -4.283) 8.545 6.012 ( 0.000 7.394 4.283) 8.545 6.177 ( 0.000 -7.497 -7.531) 10.626 6.177 ( 0.000 -7.496 7.532) 10.626 6.539 ( 0.000 1.798 -0.783) 1.962 6.539 ( 0.000 1.799 0.783) 1.962 6.589 ( 0.000 -2.687 -0.468) 2.728 6.589 ( 0.000 -2.687 0.468) 2.728 6.751 ( 0.000 -1.117 -0.493) 1.221 6.751 ( 0.000 -1.117 0.493) 1.221 6.810 ( 0.000 -1.015 -0.970) 1.404 6.810 ( 0.000 -1.015 0.970) 1.404 8.121 ( 0.000 0.575 -0.059) 0.578 8.121 ( 0.000 0.575 0.059) 0.578 8.192 ( 0.000 0.627 -0.253) 0.676 8.192 ( 0.000 0.627 0.253) 0.676 11.116 ( 0.000 0.022 -0.046) 0.052 11.116 ( 0.000 0.022 0.046) 0.052 11.131 ( 0.000 -0.455 -0.142) 0.476 11.131 ( 0.000 -0.455 0.142) 0.476 14.990 ( 0.000 -1.833 -0.944) 2.062 14.990 ( 0.000 -1.833 0.944) 2.062 15.047 ( 0.000 -1.805 -0.967) 2.048 15.047 ( 0.000 -1.805 0.967) 2.048 15.331 ( 0.000 -1.882 -0.595) 1.974 15.331 ( 0.000 -1.882 0.595) 1.974 15.541 ( 0.000 -3.511 -0.286) 3.523 15.541 ( 0.000 -3.511 0.286) 3.523 ======================= Grid point 98 (36/36) ======================= q-point: ( 0.33 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -1.641 4.175 -1.615) 4.768 1.660 ( -1.641 4.175 1.615) 4.768 1.726 ( -0.222 -1.915 -1.653) 2.539 1.726 ( -0.222 -1.915 1.653) 2.539 2.250 ( 2.045 6.420 -1.270) 6.857 2.250 ( 2.045 6.420 1.270) 6.857 2.329 ( -0.465 -0.482 -2.547) 2.634 2.329 ( -0.465 -0.482 2.547) 2.634 2.476 ( 2.458 4.331 -1.495) 5.200 2.476 ( 2.458 4.331 1.495) 5.200 2.544 ( 5.165 3.518 -4.305) 7.589 2.544 ( 5.165 3.518 4.305) 7.589 2.597 ( -0.862 -2.395 -1.675) 3.047 2.597 ( -0.862 -2.395 1.675) 3.047 2.660 ( 4.467 3.715 -1.957) 6.130 2.660 ( 4.466 3.715 1.957) 6.130 2.735 ( -1.227 -0.114 -3.009) 3.251 2.735 ( -1.227 -0.114 3.009) 3.251 2.784 ( -5.238 0.930 -0.505) 5.344 2.784 ( -5.238 0.930 0.505) 5.343 2.898 ( -0.925 -0.287 -0.085) 0.972 2.898 ( -0.925 -0.287 0.085) 0.972 2.983 ( -3.321 -3.170 -1.577) 4.854 2.983 ( -3.321 -3.170 1.577) 4.854 3.178 ( -0.080 0.873 -1.366) 1.624 3.178 ( -0.080 0.873 1.366) 1.623 3.205 ( -0.214 3.144 -0.432) 3.181 3.205 ( -0.214 3.144 0.432) 3.181 3.281 ( 0.904 -2.760 -0.055) 2.905 3.281 ( 0.904 -2.760 0.055) 2.905 3.304 ( -0.522 -3.904 -0.573) 3.980 3.304 ( -0.522 -3.903 0.573) 3.980 3.425 ( 0.929 -0.020 -3.751) 3.864 3.425 ( 0.929 -0.019 3.751) 3.864 3.477 ( -1.043 1.577 -4.393) 4.783 3.477 ( -1.043 1.577 4.393) 4.783 3.569 ( -0.304 -5.985 -4.199) 7.317 3.569 ( -0.304 -5.986 4.199) 7.318 3.624 ( -2.125 -4.709 -2.136) 5.591 3.624 ( -2.125 -4.709 2.136) 5.591 3.905 ( 3.642 1.343 -1.300) 4.094 3.905 ( 3.642 1.343 1.300) 4.094 4.011 ( -2.192 0.952 -2.030) 3.136 4.011 ( -2.192 0.951 2.030) 3.136 4.110 ( -0.689 2.760 -0.593) 2.905 4.110 ( -0.689 2.760 0.594) 2.906 4.135 ( -0.449 1.053 -1.313) 1.742 4.135 ( -0.449 1.053 1.313) 1.742 4.204 ( -1.513 3.444 -0.359) 3.779 4.204 ( -1.513 3.446 0.359) 3.781 4.215 ( -2.651 2.917 -1.422) 4.190 4.215 ( -2.650 2.916 1.422) 4.189 4.380 ( 2.792 2.416 -2.018) 4.208 4.380 ( 2.792 2.415 2.018) 4.208 4.415 ( -0.356 -0.180 -1.357) 1.415 4.415 ( -0.356 -0.180 1.357) 1.415 4.631 ( 3.341 6.410 -0.407) 7.240 4.631 ( 3.341 6.410 0.407) 7.240 4.666 ( 1.414 3.180 -2.003) 4.015 4.666 ( 1.415 3.180 2.003) 4.015 4.686 ( 0.476 3.719 -0.883) 3.852 4.686 ( 0.475 3.719 0.883) 3.852 4.760 ( 1.097 3.732 -2.289) 4.513 4.760 ( 1.097 3.732 2.289) 4.513 4.826 ( 2.485 -3.271 -3.064) 5.125 4.826 ( 2.486 -3.271 3.064) 5.125 4.922 ( -3.540 -6.456 -1.760) 7.571 4.922 ( -3.539 -6.456 1.760) 7.570 5.228 ( 0.573 5.665 -0.474) 5.714 5.228 ( 0.573 5.665 0.474) 5.714 5.320 ( -0.984 -0.720 -0.857) 1.490 5.320 ( -0.984 -0.720 0.857) 1.490 5.425 ( -0.736 2.542 -3.003) 4.003 5.425 ( -0.736 2.542 3.003) 4.003 5.516 ( -1.312 -3.235 -1.789) 3.922 5.516 ( -1.312 -3.234 1.789) 3.922 5.740 ( 1.681 3.433 -0.158) 3.826 5.740 ( 1.681 3.433 0.158) 3.826 5.845 ( 0.031 -3.882 -1.829) 4.291 5.845 ( 0.031 -3.882 1.829) 4.291 6.008 ( 0.142 5.862 -2.437) 6.350 6.008 ( 0.142 5.862 2.437) 6.349 6.147 ( -1.781 -6.520 -4.460) 8.098 6.147 ( -1.782 -6.519 4.462) 8.098 6.561 ( 1.150 1.902 -0.430) 2.264 6.561 ( 1.150 1.902 0.430) 2.264 6.608 ( 1.107 -2.874 -0.185) 3.085 6.608 ( 1.107 -2.874 0.185) 3.085 6.748 ( 0.021 -0.485 -0.556) 0.738 6.748 ( 0.021 -0.485 0.556) 0.738 6.786 ( -1.629 -1.631 -0.857) 2.459 6.786 ( -1.629 -1.631 0.857) 2.459 8.138 ( 1.397 0.590 -0.100) 1.519 8.138 ( 1.397 0.590 0.100) 1.519 8.174 ( -1.424 0.615 -0.194) 1.563 8.174 ( -1.424 0.615 0.194) 1.563 11.114 ( -0.105 0.544 -0.053) 0.557 11.114 ( -0.105 0.544 0.053) 0.557 11.131 ( -0.028 -0.960 -0.084) 0.964 11.131 ( -0.028 -0.960 0.084) 0.964 14.998 ( 0.665 -1.539 -0.791) 1.854 14.998 ( 0.665 -1.539 0.791) 1.854 15.028 ( -1.124 -2.213 -0.814) 2.612 15.028 ( -1.124 -2.213 0.814) 2.612 15.390 ( 4.247 -1.845 -0.575) 4.666 15.390 ( 4.247 -1.845 0.575) 4.666 15.498 ( -3.468 -3.551 -0.388) 4.979 15.498 ( -3.468 -3.551 0.388) 4.979 =================== 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 3/14256 10.0 278.600 385.025 326.433 0.000 0.000 0.000 3/14256 20.0 32.429 44.841 33.717 0.000 0.000 0.000 3/14256 30.0 10.186 14.957 10.973 0.000 0.000 0.000 3/14256 40.0 5.232 8.030 5.764 0.000 0.000 0.000 3/14256 50.0 3.389 5.374 3.778 0.000 0.000 0.000 3/14256 60.0 2.486 4.038 2.791 0.000 0.000 0.000 3/14256 70.0 1.964 3.247 2.215 0.000 0.000 0.000 3/14256 80.0 1.627 2.726 1.840 0.000 0.000 0.000 3/14256 90.0 1.392 2.357 1.578 0.000 0.000 0.000 3/14256 100.0 1.219 2.082 1.384 0.000 0.000 0.000 3/14256 110.0 1.086 1.870 1.235 0.000 0.000 0.000 3/14256 120.0 0.981 1.700 1.116 0.000 0.000 0.000 3/14256 130.0 0.896 1.562 1.019 0.000 0.000 0.000 3/14256 140.0 0.826 1.448 0.939 0.000 0.000 0.000 3/14256 150.0 0.766 1.352 0.871 0.000 0.000 0.000 3/14256 160.0 0.716 1.269 0.813 0.000 0.000 0.000 3/14256 170.0 0.672 1.198 0.762 0.000 0.000 0.000 3/14256 180.0 0.634 1.136 0.718 0.000 0.000 0.000 3/14256 190.0 0.600 1.081 0.679 0.000 0.000 0.000 3/14256 200.0 0.570 1.032 0.644 0.000 0.000 0.000 3/14256 210.0 0.543 0.988 0.613 0.000 0.000 0.000 3/14256 220.0 0.518 0.948 0.585 0.000 0.000 0.000 3/14256 230.0 0.496 0.912 0.559 0.000 0.000 0.000 3/14256 240.0 0.476 0.879 0.536 0.000 0.000 0.000 3/14256 250.0 0.458 0.849 0.514 0.000 0.000 0.000 3/14256 260.0 0.441 0.821 0.495 0.000 0.000 0.000 3/14256 270.0 0.425 0.795 0.477 0.000 0.000 0.000 3/14256 280.0 0.411 0.770 0.460 0.000 0.000 0.000 3/14256 290.0 0.397 0.748 0.444 0.000 0.000 0.000 3/14256 300.0 0.384 0.726 0.430 0.000 0.000 0.000 3/14256 310.0 0.373 0.707 0.416 0.000 0.000 0.000 3/14256 320.0 0.362 0.688 0.403 0.000 0.000 0.000 3/14256 330.0 0.351 0.670 0.391 0.000 0.000 0.000 3/14256 340.0 0.341 0.653 0.380 0.000 0.000 0.000 3/14256 350.0 0.332 0.637 0.369 0.000 0.000 0.000 3/14256 360.0 0.323 0.622 0.359 0.000 0.000 0.000 3/14256 370.0 0.315 0.608 0.350 0.000 0.000 0.000 3/14256 380.0 0.307 0.594 0.341 0.000 0.000 0.000 3/14256 390.0 0.300 0.581 0.332 0.000 0.000 0.000 3/14256 400.0 0.293 0.568 0.324 0.000 0.000 0.000 3/14256 410.0 0.286 0.556 0.316 0.000 0.000 0.000 3/14256 420.0 0.280 0.545 0.309 0.000 0.000 0.000 3/14256 430.0 0.273 0.534 0.302 0.000 0.000 0.000 3/14256 440.0 0.268 0.524 0.295 0.000 0.000 0.000 3/14256 450.0 0.262 0.513 0.289 0.000 0.000 0.000 3/14256 460.0 0.257 0.504 0.283 0.000 0.000 0.000 3/14256 470.0 0.251 0.494 0.277 0.000 0.000 0.000 3/14256 480.0 0.246 0.485 0.271 0.000 0.000 0.000 3/14256 490.0 0.242 0.477 0.266 0.000 0.000 0.000 3/14256 500.0 0.237 0.468 0.261 0.000 0.000 0.000 3/14256 510.0 0.233 0.460 0.256 0.000 0.000 0.000 3/14256 520.0 0.228 0.452 0.251 0.000 0.000 0.000 3/14256 530.0 0.224 0.445 0.246 0.000 0.000 0.000 3/14256 540.0 0.220 0.438 0.242 0.000 0.000 0.000 3/14256 550.0 0.217 0.431 0.238 0.000 0.000 0.000 3/14256 560.0 0.213 0.424 0.234 0.000 0.000 0.000 3/14256 570.0 0.209 0.417 0.230 0.000 0.000 0.000 3/14256 580.0 0.206 0.411 0.226 0.000 0.000 0.000 3/14256 590.0 0.203 0.404 0.222 0.000 0.000 0.000 3/14256 600.0 0.199 0.398 0.218 0.000 0.000 0.000 3/14256 610.0 0.196 0.393 0.215 0.000 0.000 0.000 3/14256 620.0 0.193 0.387 0.211 0.000 0.000 0.000 3/14256 630.0 0.190 0.381 0.208 0.000 0.000 0.000 3/14256 640.0 0.187 0.376 0.205 0.000 0.000 0.000 3/14256 650.0 0.185 0.371 0.202 0.000 0.000 0.000 3/14256 660.0 0.182 0.366 0.199 0.000 0.000 0.000 3/14256 670.0 0.179 0.361 0.196 0.000 0.000 0.000 3/14256 680.0 0.177 0.356 0.193 0.000 0.000 0.000 3/14256 690.0 0.174 0.351 0.190 0.000 0.000 0.000 3/14256 700.0 0.172 0.347 0.188 0.000 0.000 0.000 3/14256 710.0 0.170 0.342 0.185 0.000 0.000 0.000 3/14256 720.0 0.167 0.338 0.183 0.000 0.000 0.000 3/14256 730.0 0.165 0.334 0.180 0.000 0.000 0.000 3/14256 740.0 0.163 0.330 0.178 0.000 0.000 0.000 3/14256 750.0 0.161 0.326 0.176 0.000 0.000 0.000 3/14256 760.0 0.159 0.322 0.173 0.000 0.000 0.000 3/14256 770.0 0.157 0.318 0.171 0.000 0.000 0.000 3/14256 780.0 0.155 0.314 0.169 0.000 0.000 0.000 3/14256 790.0 0.153 0.311 0.167 0.000 0.000 0.000 3/14256 800.0 0.151 0.307 0.165 0.000 0.000 0.000 3/14256 810.0 0.150 0.303 0.163 0.000 0.000 0.000 3/14256 820.0 0.148 0.300 0.161 0.000 0.000 0.000 3/14256 830.0 0.146 0.297 0.159 0.000 0.000 0.000 3/14256 840.0 0.144 0.293 0.157 0.000 0.000 0.000 3/14256 850.0 0.143 0.290 0.155 0.000 0.000 0.000 3/14256 860.0 0.141 0.287 0.154 0.000 0.000 0.000 3/14256 870.0 0.140 0.284 0.152 0.000 0.000 0.000 3/14256 880.0 0.138 0.281 0.150 0.000 0.000 0.000 3/14256 890.0 0.137 0.278 0.148 0.000 0.000 0.000 3/14256 900.0 0.135 0.275 0.147 0.000 0.000 0.000 3/14256 910.0 0.134 0.273 0.145 0.000 0.000 0.000 3/14256 920.0 0.132 0.270 0.144 0.000 0.000 0.000 3/14256 930.0 0.131 0.267 0.142 0.000 0.000 0.000 3/14256 940.0 0.130 0.264 0.141 0.000 0.000 0.000 3/14256 950.0 0.128 0.262 0.139 0.000 0.000 0.000 3/14256 960.0 0.127 0.259 0.138 0.000 0.000 0.000 3/14256 970.0 0.126 0.257 0.136 0.000 0.000 0.000 3/14256 980.0 0.124 0.254 0.135 0.000 0.000 0.000 3/14256 990.0 0.123 0.252 0.134 0.000 0.000 0.000 3/14256 1000.0 0.122 0.250 0.132 0.000 0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m3114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:25:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|