----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:13:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.998603690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.998603690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): *1 H 0.17391624977065 0.66767297156707 0.74472372490391 1.008 2 H 0.82608375022935 0.33232702843293 0.74472372490391 1.008 3 H 0.16767297156707 0.67391624977065 0.24472372490391 1.008 4 H 0.33232702843293 0.17391624977065 0.25527627509609 1.008 5 H 0.66767297156707 0.82608375022935 0.25527627509609 1.008 6 H 0.67391624977065 0.83232702843293 0.75527627509609 1.008 7 H 0.32608375022935 0.16767297156707 0.75527627509609 1.008 8 H 0.83232702843293 0.32608375022935 0.24472372490391 1.008 *9 O 0.08539753921425 0.79989009785050 0.86828383006229 15.999 10 O 0.91460246078575 0.20010990214950 0.86828383006229 15.999 11 O 0.29989009785050 0.58539753921425 0.36828383006229 15.999 12 O 0.20010990214950 0.08539753921425 0.13171616993771 15.999 *13 O 0.89126355981354 0.25292816142967 0.17076439312375 15.999 14 O 0.25292816142967 0.10873644018646 0.82923560687624 15.999 15 O 0.74707183857033 0.89126355981354 0.82923560687624 15.999 16 O 0.60873644018646 0.75292816142967 0.32923560687624 15.999 17 O 0.39126355981354 0.24707183857033 0.32923560687624 15.999 18 O 0.10873644018646 0.74707183857033 0.17076439312375 15.999 19 O 0.75292816142967 0.39126355981354 0.67076439312376 15.999 20 O 0.24707183857033 0.60873644018646 0.67076439312376 15.999 21 O 0.70010990214950 0.41460246078575 0.36828383006229 15.999 22 O 0.41460246078575 0.29989009785050 0.63171616993771 15.999 23 O 0.58539753921425 0.70010990214950 0.63171616993771 15.999 24 O 0.79989009785050 0.91460246078575 0.13171616993771 15.999 *25 Pb 0.50000000000000 0.50000000000000 0.78386130169137 207.200 26 Pb 0.50000000000000 0.50000000000000 0.21613869830863 207.200 27 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 28 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 *29 Pb 0.37559571026970 0.80513052481852 0.50201005633529 207.200 30 Pb 0.62440428973030 0.19486947518148 0.50201005633529 207.200 31 Pb 0.30513052481852 0.87559571026970 0.00201005633529 207.200 32 Pb 0.19486947518148 0.37559571026970 0.49798994366471 207.200 33 Pb 0.80513052481852 0.62440428973030 0.49798994366471 207.200 34 Pb 0.87559571026970 0.69486947518148 0.99798994366471 207.200 35 Pb 0.12440428973030 0.30513052481852 0.99798994366471 207.200 36 Pb 0.69486947518148 0.12440428973030 0.00201005633529 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.998603690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.998603690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): *1 H 0.17391624977065 0.66767297156707 0.74472372490391 1.008 > 1 2 H 0.82608375022935 0.33232702843293 0.74472372490391 1.008 > 2 3 H 0.16767297156707 0.67391624977065 0.24472372490391 1.008 > 3 4 H 0.33232702843293 0.17391624977065 0.25527627509609 1.008 > 4 5 H 0.66767297156707 0.82608375022935 0.25527627509609 1.008 > 5 6 H 0.67391624977065 0.83232702843293 0.75527627509609 1.008 > 6 7 H 0.32608375022935 0.16767297156707 0.75527627509609 1.008 > 7 8 H 0.83232702843293 0.32608375022935 0.24472372490391 1.008 > 8 *9 O 0.08539753921425 0.79989009785050 0.86828383006229 15.999 > 9 10 O 0.91460246078575 0.20010990214950 0.86828383006229 15.999 > 10 11 O 0.29989009785050 0.58539753921425 0.36828383006229 15.999 > 11 12 O 0.20010990214950 0.08539753921425 0.13171616993771 15.999 > 12 *13 O 0.89126355981354 0.25292816142967 0.17076439312375 15.999 > 13 14 O 0.25292816142967 0.10873644018646 0.82923560687624 15.999 > 14 15 O 0.74707183857033 0.89126355981354 0.82923560687624 15.999 > 15 16 O 0.60873644018646 0.75292816142967 0.32923560687624 15.999 > 16 17 O 0.39126355981354 0.24707183857033 0.32923560687624 15.999 > 17 18 O 0.10873644018646 0.74707183857033 0.17076439312375 15.999 > 18 19 O 0.75292816142967 0.39126355981354 0.67076439312376 15.999 > 19 20 O 0.24707183857033 0.60873644018646 0.67076439312376 15.999 > 20 21 O 0.70010990214950 0.41460246078575 0.36828383006229 15.999 > 21 22 O 0.41460246078575 0.29989009785050 0.63171616993771 15.999 > 22 23 O 0.58539753921425 0.70010990214950 0.63171616993771 15.999 > 23 24 O 0.79989009785050 0.91460246078575 0.13171616993771 15.999 > 24 *25 Pb 0.50000000000000 0.50000000000000 0.78386130169137 207.200 > 25 26 Pb 0.50000000000000 0.50000000000000 0.21613869830863 207.200 > 26 27 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 > 27 28 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 > 28 *29 Pb 0.37559571026970 0.80513052481852 0.50201005633529 207.200 > 29 30 Pb 0.62440428973030 0.19486947518148 0.50201005633529 207.200 > 30 31 Pb 0.30513052481852 0.87559571026970 0.00201005633529 207.200 > 31 32 Pb 0.19486947518148 0.37559571026970 0.49798994366471 207.200 > 32 33 Pb 0.80513052481852 0.62440428973030 0.49798994366471 207.200 > 33 34 Pb 0.87559571026970 0.69486947518148 0.99798994366471 207.200 > 34 35 Pb 0.12440428973030 0.30513052481852 0.99798994366471 207.200 > 35 36 Pb 0.69486947518148 0.12440428973030 0.00201005633529 207.200 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.997207380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.997207380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): *1 H 0.08695812488532 0.33383648578354 0.74472372490391 1.008 > 1 2 H 0.58695812488532 0.33383648578354 0.74472372490391 1.008 > 1 3 H 0.08695812488532 0.83383648578354 0.74472372490391 1.008 > 1 4 H 0.58695812488532 0.83383648578354 0.74472372490391 1.008 > 1 5 H 0.41304187511468 0.16616351421646 0.74472372490391 1.008 > 2 6 H 0.91304187511468 0.16616351421646 0.74472372490391 1.008 > 2 7 H 0.41304187511468 0.66616351421646 0.74472372490391 1.008 > 2 8 H 0.91304187511468 0.66616351421646 0.74472372490391 1.008 > 2 9 H 0.08383648578354 0.33695812488532 0.24472372490391 1.008 > 3 10 H 0.58383648578354 0.33695812488532 0.24472372490391 1.008 > 3 11 H 0.08383648578354 0.83695812488532 0.24472372490391 1.008 > 3 12 H 0.58383648578354 0.83695812488532 0.24472372490391 1.008 > 3 13 H 0.16616351421646 0.08695812488532 0.25527627509609 1.008 > 4 14 H 0.66616351421646 0.08695812488532 0.25527627509609 1.008 > 4 15 H 0.16616351421646 0.58695812488532 0.25527627509609 1.008 > 4 16 H 0.66616351421646 0.58695812488532 0.25527627509609 1.008 > 4 17 H 0.33383648578354 0.41304187511468 0.25527627509609 1.008 > 5 18 H 0.83383648578354 0.41304187511468 0.25527627509609 1.008 > 5 19 H 0.33383648578354 0.91304187511468 0.25527627509609 1.008 > 5 20 H 0.83383648578354 0.91304187511468 0.25527627509609 1.008 > 5 21 H 0.33695812488532 0.41616351421646 0.75527627509609 1.008 > 6 22 H 0.83695812488532 0.41616351421646 0.75527627509609 1.008 > 6 23 H 0.33695812488532 0.91616351421646 0.75527627509609 1.008 > 6 24 H 0.83695812488532 0.91616351421646 0.75527627509609 1.008 > 6 25 H 0.16304187511468 0.08383648578354 0.75527627509609 1.008 > 7 26 H 0.66304187511468 0.08383648578354 0.75527627509609 1.008 > 7 27 H 0.16304187511468 0.58383648578354 0.75527627509609 1.008 > 7 28 H 0.66304187511468 0.58383648578354 0.75527627509609 1.008 > 7 29 H 0.41616351421646 0.16304187511468 0.24472372490391 1.008 > 8 30 H 0.91616351421646 0.16304187511468 0.24472372490391 1.008 > 8 31 H 0.41616351421646 0.66304187511468 0.24472372490391 1.008 > 8 32 H 0.91616351421646 0.66304187511468 0.24472372490391 1.008 > 8 *33 O 0.04269876960712 0.39994504892525 0.86828383006229 15.999 > 9 34 O 0.54269876960712 0.39994504892525 0.86828383006229 15.999 > 9 35 O 0.04269876960712 0.89994504892525 0.86828383006229 15.999 > 9 36 O 0.54269876960712 0.89994504892525 0.86828383006229 15.999 > 9 37 O 0.45730123039288 0.10005495107475 0.86828383006229 15.999 > 10 38 O 0.95730123039288 0.10005495107475 0.86828383006229 15.999 > 10 39 O 0.45730123039288 0.60005495107475 0.86828383006229 15.999 > 10 40 O 0.95730123039288 0.60005495107475 0.86828383006229 15.999 > 10 41 O 0.14994504892525 0.29269876960712 0.36828383006229 15.999 > 11 42 O 0.64994504892525 0.29269876960712 0.36828383006229 15.999 > 11 43 O 0.14994504892525 0.79269876960712 0.36828383006229 15.999 > 11 44 O 0.64994504892525 0.79269876960712 0.36828383006229 15.999 > 11 45 O 0.10005495107475 0.04269876960712 0.13171616993771 15.999 > 12 46 O 0.60005495107475 0.04269876960712 0.13171616993771 15.999 > 12 47 O 0.10005495107475 0.54269876960712 0.13171616993771 15.999 > 12 48 O 0.60005495107475 0.54269876960712 0.13171616993771 15.999 > 12 *49 O 0.44563177990677 0.12646408071483 0.17076439312375 15.999 > 13 50 O 0.94563177990677 0.12646408071483 0.17076439312375 15.999 > 13 51 O 0.44563177990677 0.62646408071483 0.17076439312375 15.999 > 13 52 O 0.94563177990677 0.62646408071483 0.17076439312375 15.999 > 13 53 O 0.12646408071483 0.05436822009323 0.82923560687624 15.999 > 14 54 O 0.62646408071483 0.05436822009323 0.82923560687624 15.999 > 14 55 O 0.12646408071483 0.55436822009323 0.82923560687624 15.999 > 14 56 O 0.62646408071483 0.55436822009323 0.82923560687624 15.999 > 14 57 O 0.37353591928517 0.44563177990677 0.82923560687624 15.999 > 15 58 O 0.87353591928517 0.44563177990677 0.82923560687624 15.999 > 15 59 O 0.37353591928517 0.94563177990677 0.82923560687624 15.999 > 15 60 O 0.87353591928517 0.94563177990677 0.82923560687624 15.999 > 15 61 O 0.30436822009323 0.37646408071483 0.32923560687624 15.999 > 16 62 O 0.80436822009323 0.37646408071483 0.32923560687624 15.999 > 16 63 O 0.30436822009323 0.87646408071483 0.32923560687624 15.999 > 16 64 O 0.80436822009323 0.87646408071483 0.32923560687624 15.999 > 16 65 O 0.19563177990677 0.12353591928517 0.32923560687624 15.999 > 17 66 O 0.69563177990677 0.12353591928517 0.32923560687624 15.999 > 17 67 O 0.19563177990677 0.62353591928517 0.32923560687624 15.999 > 17 68 O 0.69563177990677 0.62353591928517 0.32923560687624 15.999 > 17 69 O 0.05436822009323 0.37353591928517 0.17076439312375 15.999 > 18 70 O 0.55436822009323 0.37353591928517 0.17076439312375 15.999 > 18 71 O 0.05436822009323 0.87353591928517 0.17076439312375 15.999 > 18 72 O 0.55436822009323 0.87353591928517 0.17076439312375 15.999 > 18 73 O 0.37646408071483 0.19563177990677 0.67076439312376 15.999 > 19 74 O 0.87646408071483 0.19563177990677 0.67076439312376 15.999 > 19 75 O 0.37646408071483 0.69563177990677 0.67076439312376 15.999 > 19 76 O 0.87646408071483 0.69563177990677 0.67076439312376 15.999 > 19 77 O 0.12353591928517 0.30436822009323 0.67076439312376 15.999 > 20 78 O 0.62353591928517 0.30436822009323 0.67076439312376 15.999 > 20 79 O 0.12353591928517 0.80436822009323 0.67076439312376 15.999 > 20 80 O 0.62353591928517 0.80436822009323 0.67076439312376 15.999 > 20 81 O 0.35005495107475 0.20730123039288 0.36828383006229 15.999 > 21 82 O 0.85005495107475 0.20730123039288 0.36828383006229 15.999 > 21 83 O 0.35005495107475 0.70730123039288 0.36828383006229 15.999 > 21 84 O 0.85005495107475 0.70730123039288 0.36828383006229 15.999 > 21 85 O 0.20730123039288 0.14994504892525 0.63171616993771 15.999 > 22 86 O 0.70730123039288 0.14994504892525 0.63171616993771 15.999 > 22 87 O 0.20730123039288 0.64994504892525 0.63171616993771 15.999 > 22 88 O 0.70730123039288 0.64994504892525 0.63171616993771 15.999 > 22 89 O 0.29269876960712 0.35005495107475 0.63171616993771 15.999 > 23 90 O 0.79269876960712 0.35005495107475 0.63171616993771 15.999 > 23 91 O 0.29269876960712 0.85005495107475 0.63171616993771 15.999 > 23 92 O 0.79269876960712 0.85005495107475 0.63171616993771 15.999 > 23 93 O 0.39994504892525 0.45730123039288 0.13171616993771 15.999 > 24 94 O 0.89994504892525 0.45730123039288 0.13171616993771 15.999 > 24 95 O 0.39994504892525 0.95730123039288 0.13171616993771 15.999 > 24 96 O 0.89994504892525 0.95730123039288 0.13171616993771 15.999 > 24 *97 Pb 0.25000000000000 0.25000000000000 0.78386130169137 207.200 > 25 98 Pb 0.75000000000000 0.25000000000000 0.78386130169137 207.200 > 25 99 Pb 0.25000000000000 0.75000000000000 0.78386130169137 207.200 > 25 100 Pb 0.75000000000000 0.75000000000000 0.78386130169137 207.200 > 25 101 Pb 0.25000000000000 0.25000000000000 0.21613869830863 207.200 > 26 102 Pb 0.75000000000000 0.25000000000000 0.21613869830863 207.200 > 26 103 Pb 0.25000000000000 0.75000000000000 0.21613869830863 207.200 > 26 104 Pb 0.75000000000000 0.75000000000000 0.21613869830863 207.200 > 26 105 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 > 27 106 Pb 0.50000000000000 0.00000000000000 0.71613869830863 207.200 > 27 107 Pb 0.00000000000000 0.50000000000000 0.71613869830863 207.200 > 27 108 Pb 0.50000000000000 0.50000000000000 0.71613869830863 207.200 > 27 109 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 > 28 110 Pb 0.50000000000000 0.00000000000000 0.28386130169137 207.200 > 28 111 Pb 0.00000000000000 0.50000000000000 0.28386130169137 207.200 > 28 112 Pb 0.50000000000000 0.50000000000000 0.28386130169137 207.200 > 28 *113 Pb 0.18779785513485 0.40256526240926 0.50201005633529 207.200 > 29 114 Pb 0.68779785513485 0.40256526240926 0.50201005633529 207.200 > 29 115 Pb 0.18779785513485 0.90256526240926 0.50201005633529 207.200 > 29 116 Pb 0.68779785513485 0.90256526240926 0.50201005633529 207.200 > 29 117 Pb 0.31220214486515 0.09743473759074 0.50201005633529 207.200 > 30 118 Pb 0.81220214486515 0.09743473759074 0.50201005633529 207.200 > 30 119 Pb 0.31220214486515 0.59743473759074 0.50201005633529 207.200 > 30 120 Pb 0.81220214486515 0.59743473759074 0.50201005633529 207.200 > 30 121 Pb 0.15256526240926 0.43779785513485 0.00201005633529 207.200 > 31 122 Pb 0.65256526240926 0.43779785513485 0.00201005633529 207.200 > 31 123 Pb 0.15256526240926 0.93779785513485 0.00201005633529 207.200 > 31 124 Pb 0.65256526240926 0.93779785513485 0.00201005633529 207.200 > 31 125 Pb 0.09743473759074 0.18779785513485 0.49798994366471 207.200 > 32 126 Pb 0.59743473759074 0.18779785513485 0.49798994366471 207.200 > 32 127 Pb 0.09743473759074 0.68779785513485 0.49798994366471 207.200 > 32 128 Pb 0.59743473759074 0.68779785513485 0.49798994366471 207.200 > 32 129 Pb 0.40256526240926 0.31220214486515 0.49798994366471 207.200 > 33 130 Pb 0.90256526240926 0.31220214486515 0.49798994366471 207.200 > 33 131 Pb 0.40256526240926 0.81220214486515 0.49798994366471 207.200 > 33 132 Pb 0.90256526240926 0.81220214486515 0.49798994366471 207.200 > 33 133 Pb 0.43779785513485 0.34743473759074 0.99798994366471 207.200 > 34 134 Pb 0.93779785513485 0.34743473759074 0.99798994366471 207.200 > 34 135 Pb 0.43779785513485 0.84743473759074 0.99798994366471 207.200 > 34 136 Pb 0.93779785513485 0.84743473759074 0.99798994366471 207.200 > 34 137 Pb 0.06220214486515 0.15256526240926 0.99798994366471 207.200 > 35 138 Pb 0.56220214486515 0.15256526240926 0.99798994366471 207.200 > 35 139 Pb 0.06220214486515 0.65256526240926 0.99798994366471 207.200 > 35 140 Pb 0.56220214486515 0.65256526240926 0.99798994366471 207.200 > 35 141 Pb 0.34743473759074 0.06220214486515 0.00201005633529 207.200 > 36 142 Pb 0.84743473759074 0.06220214486515 0.00201005633529 207.200 > 36 143 Pb 0.34743473759074 0.56220214486515 0.00201005633529 207.200 > 36 144 Pb 0.84743473759074 0.56220214486515 0.00201005633529 207.200 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1299306 0.0000000 0.0000000 0.0000000 5.1299306 0.0000000 0.0000000 0.0000000 4.9931448 -------------------------- Born effective charges -------------------------- 1 H 0.6051644 -0.5572944 -0.6174844 -0.5759504 0.6530938 0.6392753 -0.6209609 0.5969710 0.8662613 2 H 0.6051644 -0.5572944 0.6174844 -0.5759504 0.6530938 -0.6392753 0.6209609 -0.5969710 0.8662613 3 H 0.6530938 -0.5759504 0.6392753 -0.5572944 0.6051644 -0.6174844 0.5969710 -0.6209609 0.8662613 4 H 0.6530938 0.5759504 0.6392753 0.5572944 0.6051644 0.6174844 0.5969710 0.6209609 0.8662613 5 H 0.6530938 0.5759504 -0.6392753 0.5572944 0.6051644 -0.6174844 -0.5969710 -0.6209609 0.8662613 6 H 0.6051644 0.5572944 0.6174844 0.5759504 0.6530938 0.6392753 0.6209609 0.5969710 0.8662613 7 H 0.6051644 0.5572944 -0.6174844 0.5759504 0.6530938 -0.6392753 -0.6209609 -0.5969710 0.8662613 8 H 0.6530938 -0.5759504 -0.6392753 -0.5572944 0.6051644 0.6174844 -0.5969710 0.6209609 0.8662613 9 O -2.7442664 -0.2151158 -0.0515583 -0.2011580 -1.9574886 0.5208069 -0.1280860 0.5553623 -2.4764370 10 O -2.7442664 -0.2151158 0.0515583 -0.2011580 -1.9574886 -0.5208069 0.1280860 -0.5553623 -2.4764370 11 O -1.9574886 -0.2011580 0.5208069 -0.2151158 -2.7442664 -0.0515583 0.5553623 -0.1280860 -2.4764370 12 O -1.9574886 0.2011580 0.5208069 0.2151158 -2.7442664 0.0515583 0.5553623 0.1280860 -2.4764370 13 O -2.0686227 0.2955795 0.1569547 0.2780338 -1.9802340 -0.1178253 0.1436233 -0.1337725 -2.1681510 14 O -1.9802340 -0.2780338 0.1178253 -0.2955795 -2.0686227 0.1569547 0.1337725 0.1436233 -2.1681510 15 O -1.9802340 -0.2780338 -0.1178253 -0.2955795 -2.0686227 -0.1569547 -0.1337725 -0.1436233 -2.1681510 16 O -2.0686227 -0.2955795 0.1569547 -0.2780338 -1.9802340 0.1178253 0.1436233 0.1337725 -2.1681510 17 O -2.0686227 -0.2955795 -0.1569547 -0.2780338 -1.9802340 -0.1178253 -0.1436233 -0.1337725 -2.1681510 18 O -2.0686227 0.2955795 -0.1569547 0.2780338 -1.9802340 0.1178253 -0.1436233 0.1337725 -2.1681510 19 O -1.9802340 0.2780338 -0.1178253 0.2955795 -2.0686227 0.1569547 -0.1337725 0.1436233 -2.1681510 20 O -1.9802340 0.2780338 0.1178253 0.2955795 -2.0686227 -0.1569547 0.1337725 -0.1436233 -2.1681510 21 O -1.9574886 -0.2011580 -0.5208069 -0.2151158 -2.7442664 0.0515583 -0.5553623 0.1280860 -2.4764370 22 O -2.7442664 0.2151158 -0.0515583 0.2011580 -1.9574886 -0.5208069 -0.1280860 -0.5553623 -2.4764370 23 O -2.7442664 0.2151158 0.0515583 0.2011580 -1.9574886 0.5208069 0.1280860 0.5553623 -2.4764370 24 O -1.9574886 0.2011580 -0.5208069 0.2151158 -2.7442664 -0.0515583 -0.5553623 -0.1280860 -2.4764370 25 Pb 2.2956864 0.0456894 0.0000000 0.0613720 2.4705143 0.0000000 0.0000000 -0.0000000 2.7575956 26 Pb 2.4705143 -0.0613720 0.0000000 -0.0456894 2.2956864 0.0000000 0.0000000 -0.0000000 2.7575956 27 Pb 2.2956864 -0.0456894 0.0000000 -0.0613720 2.4705143 0.0000000 0.0000000 -0.0000000 2.7575956 28 Pb 2.4705143 0.0613720 0.0000000 0.0456894 2.2956864 0.0000000 0.0000000 -0.0000000 2.7575956 29 Pb 2.3652401 -0.2009857 0.1135981 -0.0611991 2.7440131 -0.0183046 0.0985457 0.0132391 2.3995290 30 Pb 2.3652401 -0.2009857 -0.1135981 -0.0611991 2.7440131 0.0183046 -0.0985457 -0.0132391 2.3995290 31 Pb 2.7440131 -0.0611991 -0.0183046 -0.2009857 2.3652401 0.1135981 0.0132391 0.0985457 2.3995290 32 Pb 2.7440131 0.0611991 -0.0183046 0.2009857 2.3652401 -0.1135981 0.0132391 -0.0985457 2.3995290 33 Pb 2.7440131 0.0611991 0.0183046 0.2009857 2.3652401 0.1135981 -0.0132391 0.0985457 2.3995290 34 Pb 2.3652401 0.2009857 -0.1135981 0.0611991 2.7440131 -0.0183046 -0.0985457 0.0132391 2.3995290 35 Pb 2.3652401 0.2009857 0.1135981 0.0611991 2.7440131 0.0183046 0.0985457 -0.0132391 2.3995290 36 Pb 2.7440131 -0.0611991 0.0183046 -0.2009857 2.3652401 -0.1135981 -0.0132391 -0.0985457 2.3995290 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2998 Number of blocks in projector: 2998 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1288 Use submatrix version of eigh solver. (1) Block: 500 / 1288 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1288 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1288 / 1288 (1) 276 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 688 Use submatrix version of eigh solver. (1) Block: 500 / 688 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 688 / 688 (1) 182 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 668 Use submatrix version of eigh solver. (1) Block: 500 / 668 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 668 / 668 (1) 160 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 354 Use standard eigh solver. Tree of FC basis block matrices: - (2998, 2957), data: False |-- (354, 349), data: True |-- (668, 658), data: False |-- (668, 8), data: (668, 18) @ (18, 8) |-- (168, 160), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (688, 678), data: False |-- (688, 6), data: (688, 16) @ (16, 6) |-- (188, 182), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1288, 1272), data: False |-- (1288, 28), data: (1288, 44) @ (44, 28) |-- (288, 276), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 234), data: True |-- (250, 235), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.290 Solver_block: 200 / 560 - Time: 1.054 Solver_block: 300 / 560 - Time: 1.043 Solver_block: 400 / 560 - Time: 1.063 Solver_block: 500 / 560 - Time: 1.057 Solver_block: 560 / 560 - Time: 0.684 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.317 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zy) 0.00000000 (zy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2998 Number of blocks in projector: 2998 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1288 Use submatrix version of eigh solver. (1) Block: 500 / 1288 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1288 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1288 / 1288 (1) 276 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 28 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 688 Use submatrix version of eigh solver. (1) Block: 500 / 688 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 688 / 688 (1) 182 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 668 Use submatrix version of eigh solver. (1) Block: 500 / 668 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 668 / 668 (1) 160 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 354 Use standard eigh solver. Tree of FC basis block matrices: - (2998, 2957), data: False |-- (354, 349), data: True |-- (668, 658), data: False |-- (668, 8), data: (668, 18) @ (18, 8) |-- (168, 160), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (688, 678), data: False |-- (688, 6), data: (688, 16) @ (16, 6) |-- (188, 182), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1288, 1272), data: False |-- (1288, 28), data: (1288, 44) @ (44, 28) |-- (288, 276), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 234), data: True |-- (250, 235), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (zx) 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 07:13:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:13:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.998603690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.998603690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): 1 H 0.17391624977065 0.66767297156707 0.74472372490391 1.008 2 H 0.82608375022935 0.33232702843293 0.74472372490391 1.008 3 H 0.16767297156707 0.67391624977065 0.24472372490391 1.008 4 H 0.33232702843293 0.17391624977065 0.25527627509609 1.008 5 H 0.66767297156707 0.82608375022935 0.25527627509609 1.008 6 H 0.67391624977065 0.83232702843293 0.75527627509609 1.008 7 H 0.32608375022935 0.16767297156707 0.75527627509609 1.008 8 H 0.83232702843293 0.32608375022935 0.24472372490391 1.008 9 O 0.08539753921425 0.79989009785050 0.86828383006229 15.999 10 O 0.91460246078575 0.20010990214950 0.86828383006229 15.999 11 O 0.29989009785050 0.58539753921425 0.36828383006229 15.999 12 O 0.20010990214950 0.08539753921425 0.13171616993771 15.999 13 O 0.89126355981354 0.25292816142967 0.17076439312375 15.999 14 O 0.25292816142967 0.10873644018646 0.82923560687624 15.999 15 O 0.74707183857033 0.89126355981354 0.82923560687624 15.999 16 O 0.60873644018646 0.75292816142967 0.32923560687624 15.999 17 O 0.39126355981354 0.24707183857033 0.32923560687624 15.999 18 O 0.10873644018646 0.74707183857033 0.17076439312375 15.999 19 O 0.75292816142967 0.39126355981354 0.67076439312376 15.999 20 O 0.24707183857033 0.60873644018646 0.67076439312376 15.999 21 O 0.70010990214950 0.41460246078575 0.36828383006229 15.999 22 O 0.41460246078575 0.29989009785050 0.63171616993771 15.999 23 O 0.58539753921425 0.70010990214950 0.63171616993771 15.999 24 O 0.79989009785050 0.91460246078575 0.13171616993771 15.999 25 Pb 0.50000000000000 0.50000000000000 0.78386130169137 207.200 26 Pb 0.50000000000000 0.50000000000000 0.21613869830863 207.200 27 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 28 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 29 Pb 0.37559571026970 0.80513052481852 0.50201005633529 207.200 30 Pb 0.62440428973030 0.19486947518148 0.50201005633529 207.200 31 Pb 0.30513052481852 0.87559571026970 0.00201005633529 207.200 32 Pb 0.19486947518148 0.37559571026970 0.49798994366471 207.200 33 Pb 0.80513052481852 0.62440428973030 0.49798994366471 207.200 34 Pb 0.87559571026970 0.69486947518148 0.99798994366471 207.200 35 Pb 0.12440428973030 0.30513052481852 0.99798994366471 207.200 36 Pb 0.69486947518148 0.12440428973030 0.00201005633529 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.997207380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.997207380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): 1 H 0.08695812488532 0.33383648578354 0.74472372490391 1.008 > 1 2 H 0.58695812488532 0.33383648578354 0.74472372490391 1.008 > 1 3 H 0.08695812488532 0.83383648578354 0.74472372490391 1.008 > 1 4 H 0.58695812488532 0.83383648578354 0.74472372490391 1.008 > 1 5 H 0.41304187511468 0.16616351421646 0.74472372490391 1.008 > 5 6 H 0.91304187511468 0.16616351421646 0.74472372490391 1.008 > 5 7 H 0.41304187511468 0.66616351421646 0.74472372490391 1.008 > 5 8 H 0.91304187511468 0.66616351421646 0.74472372490391 1.008 > 5 9 H 0.08383648578354 0.33695812488532 0.24472372490391 1.008 > 9 10 H 0.58383648578354 0.33695812488532 0.24472372490391 1.008 > 9 11 H 0.08383648578354 0.83695812488532 0.24472372490391 1.008 > 9 12 H 0.58383648578354 0.83695812488532 0.24472372490391 1.008 > 9 13 H 0.16616351421646 0.08695812488532 0.25527627509609 1.008 > 13 14 H 0.66616351421646 0.08695812488532 0.25527627509609 1.008 > 13 15 H 0.16616351421646 0.58695812488532 0.25527627509609 1.008 > 13 16 H 0.66616351421646 0.58695812488532 0.25527627509609 1.008 > 13 17 H 0.33383648578354 0.41304187511468 0.25527627509609 1.008 > 17 18 H 0.83383648578354 0.41304187511468 0.25527627509609 1.008 > 17 19 H 0.33383648578354 0.91304187511468 0.25527627509609 1.008 > 17 20 H 0.83383648578354 0.91304187511468 0.25527627509609 1.008 > 17 21 H 0.33695812488532 0.41616351421646 0.75527627509609 1.008 > 21 22 H 0.83695812488532 0.41616351421646 0.75527627509609 1.008 > 21 23 H 0.33695812488532 0.91616351421646 0.75527627509609 1.008 > 21 24 H 0.83695812488532 0.91616351421646 0.75527627509609 1.008 > 21 25 H 0.16304187511468 0.08383648578354 0.75527627509609 1.008 > 25 26 H 0.66304187511468 0.08383648578354 0.75527627509609 1.008 > 25 27 H 0.16304187511468 0.58383648578354 0.75527627509609 1.008 > 25 28 H 0.66304187511468 0.58383648578354 0.75527627509609 1.008 > 25 29 H 0.41616351421646 0.16304187511468 0.24472372490391 1.008 > 29 30 H 0.91616351421646 0.16304187511468 0.24472372490391 1.008 > 29 31 H 0.41616351421646 0.66304187511468 0.24472372490391 1.008 > 29 32 H 0.91616351421646 0.66304187511468 0.24472372490391 1.008 > 29 33 O 0.04269876960712 0.39994504892525 0.86828383006229 15.999 > 33 34 O 0.54269876960712 0.39994504892525 0.86828383006229 15.999 > 33 35 O 0.04269876960712 0.89994504892525 0.86828383006229 15.999 > 33 36 O 0.54269876960712 0.89994504892525 0.86828383006229 15.999 > 33 37 O 0.45730123039288 0.10005495107475 0.86828383006229 15.999 > 37 38 O 0.95730123039288 0.10005495107475 0.86828383006229 15.999 > 37 39 O 0.45730123039288 0.60005495107475 0.86828383006229 15.999 > 37 40 O 0.95730123039288 0.60005495107475 0.86828383006229 15.999 > 37 41 O 0.14994504892525 0.29269876960712 0.36828383006229 15.999 > 41 42 O 0.64994504892525 0.29269876960712 0.36828383006229 15.999 > 41 43 O 0.14994504892525 0.79269876960712 0.36828383006229 15.999 > 41 44 O 0.64994504892525 0.79269876960712 0.36828383006229 15.999 > 41 45 O 0.10005495107475 0.04269876960712 0.13171616993771 15.999 > 45 46 O 0.60005495107475 0.04269876960712 0.13171616993771 15.999 > 45 47 O 0.10005495107475 0.54269876960712 0.13171616993771 15.999 > 45 48 O 0.60005495107475 0.54269876960712 0.13171616993771 15.999 > 45 49 O 0.44563177990677 0.12646408071483 0.17076439312375 15.999 > 49 50 O 0.94563177990677 0.12646408071483 0.17076439312375 15.999 > 49 51 O 0.44563177990677 0.62646408071483 0.17076439312375 15.999 > 49 52 O 0.94563177990677 0.62646408071483 0.17076439312375 15.999 > 49 53 O 0.12646408071483 0.05436822009323 0.82923560687624 15.999 > 53 54 O 0.62646408071483 0.05436822009323 0.82923560687624 15.999 > 53 55 O 0.12646408071483 0.55436822009323 0.82923560687624 15.999 > 53 56 O 0.62646408071483 0.55436822009323 0.82923560687624 15.999 > 53 57 O 0.37353591928517 0.44563177990677 0.82923560687624 15.999 > 57 58 O 0.87353591928517 0.44563177990677 0.82923560687624 15.999 > 57 59 O 0.37353591928517 0.94563177990677 0.82923560687624 15.999 > 57 60 O 0.87353591928517 0.94563177990677 0.82923560687624 15.999 > 57 61 O 0.30436822009323 0.37646408071483 0.32923560687624 15.999 > 61 62 O 0.80436822009323 0.37646408071483 0.32923560687624 15.999 > 61 63 O 0.30436822009323 0.87646408071483 0.32923560687624 15.999 > 61 64 O 0.80436822009323 0.87646408071483 0.32923560687624 15.999 > 61 65 O 0.19563177990677 0.12353591928517 0.32923560687624 15.999 > 65 66 O 0.69563177990677 0.12353591928517 0.32923560687624 15.999 > 65 67 O 0.19563177990677 0.62353591928517 0.32923560687624 15.999 > 65 68 O 0.69563177990677 0.62353591928517 0.32923560687624 15.999 > 65 69 O 0.05436822009323 0.37353591928517 0.17076439312375 15.999 > 69 70 O 0.55436822009323 0.37353591928517 0.17076439312375 15.999 > 69 71 O 0.05436822009323 0.87353591928517 0.17076439312375 15.999 > 69 72 O 0.55436822009323 0.87353591928517 0.17076439312375 15.999 > 69 73 O 0.37646408071483 0.19563177990677 0.67076439312376 15.999 > 73 74 O 0.87646408071483 0.19563177990677 0.67076439312376 15.999 > 73 75 O 0.37646408071483 0.69563177990677 0.67076439312376 15.999 > 73 76 O 0.87646408071483 0.69563177990677 0.67076439312376 15.999 > 73 77 O 0.12353591928517 0.30436822009323 0.67076439312376 15.999 > 77 78 O 0.62353591928517 0.30436822009323 0.67076439312376 15.999 > 77 79 O 0.12353591928517 0.80436822009323 0.67076439312376 15.999 > 77 80 O 0.62353591928517 0.80436822009323 0.67076439312376 15.999 > 77 81 O 0.35005495107475 0.20730123039288 0.36828383006229 15.999 > 81 82 O 0.85005495107475 0.20730123039288 0.36828383006229 15.999 > 81 83 O 0.35005495107475 0.70730123039288 0.36828383006229 15.999 > 81 84 O 0.85005495107475 0.70730123039288 0.36828383006229 15.999 > 81 85 O 0.20730123039288 0.14994504892525 0.63171616993771 15.999 > 85 86 O 0.70730123039288 0.14994504892525 0.63171616993771 15.999 > 85 87 O 0.20730123039288 0.64994504892525 0.63171616993771 15.999 > 85 88 O 0.70730123039288 0.64994504892525 0.63171616993771 15.999 > 85 89 O 0.29269876960712 0.35005495107475 0.63171616993771 15.999 > 89 90 O 0.79269876960712 0.35005495107475 0.63171616993771 15.999 > 89 91 O 0.29269876960712 0.85005495107475 0.63171616993771 15.999 > 89 92 O 0.79269876960712 0.85005495107475 0.63171616993771 15.999 > 89 93 O 0.39994504892525 0.45730123039288 0.13171616993771 15.999 > 93 94 O 0.89994504892525 0.45730123039288 0.13171616993771 15.999 > 93 95 O 0.39994504892525 0.95730123039288 0.13171616993771 15.999 > 93 96 O 0.89994504892525 0.95730123039288 0.13171616993771 15.999 > 93 97 Pb 0.25000000000000 0.25000000000000 0.78386130169137 207.200 > 97 98 Pb 0.75000000000000 0.25000000000000 0.78386130169137 207.200 > 97 99 Pb 0.25000000000000 0.75000000000000 0.78386130169137 207.200 > 97 100 Pb 0.75000000000000 0.75000000000000 0.78386130169137 207.200 > 97 101 Pb 0.25000000000000 0.25000000000000 0.21613869830863 207.200 > 101 102 Pb 0.75000000000000 0.25000000000000 0.21613869830863 207.200 > 101 103 Pb 0.25000000000000 0.75000000000000 0.21613869830863 207.200 > 101 104 Pb 0.75000000000000 0.75000000000000 0.21613869830863 207.200 > 101 105 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 > 105 106 Pb 0.50000000000000 0.00000000000000 0.71613869830863 207.200 > 105 107 Pb 0.00000000000000 0.50000000000000 0.71613869830863 207.200 > 105 108 Pb 0.50000000000000 0.50000000000000 0.71613869830863 207.200 > 105 109 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 > 109 110 Pb 0.50000000000000 0.00000000000000 0.28386130169137 207.200 > 109 111 Pb 0.00000000000000 0.50000000000000 0.28386130169137 207.200 > 109 112 Pb 0.50000000000000 0.50000000000000 0.28386130169137 207.200 > 109 113 Pb 0.18779785513485 0.40256526240926 0.50201005633529 207.200 > 113 114 Pb 0.68779785513485 0.40256526240926 0.50201005633529 207.200 > 113 115 Pb 0.18779785513485 0.90256526240926 0.50201005633529 207.200 > 113 116 Pb 0.68779785513485 0.90256526240926 0.50201005633529 207.200 > 113 117 Pb 0.31220214486515 0.09743473759074 0.50201005633529 207.200 > 117 118 Pb 0.81220214486515 0.09743473759074 0.50201005633529 207.200 > 117 119 Pb 0.31220214486515 0.59743473759074 0.50201005633529 207.200 > 117 120 Pb 0.81220214486515 0.59743473759074 0.50201005633529 207.200 > 117 121 Pb 0.15256526240926 0.43779785513485 0.00201005633529 207.200 > 121 122 Pb 0.65256526240926 0.43779785513485 0.00201005633529 207.200 > 121 123 Pb 0.15256526240926 0.93779785513485 0.00201005633529 207.200 > 121 124 Pb 0.65256526240926 0.93779785513485 0.00201005633529 207.200 > 121 125 Pb 0.09743473759074 0.18779785513485 0.49798994366471 207.200 > 125 126 Pb 0.59743473759074 0.18779785513485 0.49798994366471 207.200 > 125 127 Pb 0.09743473759074 0.68779785513485 0.49798994366471 207.200 > 125 128 Pb 0.59743473759074 0.68779785513485 0.49798994366471 207.200 > 125 129 Pb 0.40256526240926 0.31220214486515 0.49798994366471 207.200 > 129 130 Pb 0.90256526240926 0.31220214486515 0.49798994366471 207.200 > 129 131 Pb 0.40256526240926 0.81220214486515 0.49798994366471 207.200 > 129 132 Pb 0.90256526240926 0.81220214486515 0.49798994366471 207.200 > 129 133 Pb 0.43779785513485 0.34743473759074 0.99798994366471 207.200 > 133 134 Pb 0.93779785513485 0.34743473759074 0.99798994366471 207.200 > 133 135 Pb 0.43779785513485 0.84743473759074 0.99798994366471 207.200 > 133 136 Pb 0.93779785513485 0.84743473759074 0.99798994366471 207.200 > 133 137 Pb 0.06220214486515 0.15256526240926 0.99798994366471 207.200 > 137 138 Pb 0.56220214486515 0.15256526240926 0.99798994366471 207.200 > 137 139 Pb 0.06220214486515 0.65256526240926 0.99798994366471 207.200 > 137 140 Pb 0.56220214486515 0.65256526240926 0.99798994366471 207.200 > 137 141 Pb 0.34743473759074 0.06220214486515 0.00201005633529 207.200 > 141 142 Pb 0.84743473759074 0.06220214486515 0.00201005633529 207.200 > 141 143 Pb 0.34743473759074 0.56220214486515 0.00201005633529 207.200 > 141 144 Pb 0.84743473759074 0.56220214486515 0.00201005633529 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1299306 0.0000000 0.0000000 0.0000000 5.1299306 0.0000000 0.0000000 0.0000000 4.9931448 -------------------------- Born effective charges -------------------------- 1 H 0.6051644 -0.5572944 -0.6174844 -0.5759504 0.6530938 0.6392753 -0.6209609 0.5969710 0.8662613 2 H 0.6051644 -0.5572944 0.6174844 -0.5759504 0.6530938 -0.6392753 0.6209609 -0.5969710 0.8662613 3 H 0.6530938 -0.5759504 0.6392753 -0.5572944 0.6051644 -0.6174844 0.5969710 -0.6209609 0.8662613 4 H 0.6530938 0.5759504 0.6392753 0.5572944 0.6051644 0.6174844 0.5969710 0.6209609 0.8662613 5 H 0.6530938 0.5759504 -0.6392753 0.5572944 0.6051644 -0.6174844 -0.5969710 -0.6209609 0.8662613 6 H 0.6051644 0.5572944 0.6174844 0.5759504 0.6530938 0.6392753 0.6209609 0.5969710 0.8662613 7 H 0.6051644 0.5572944 -0.6174844 0.5759504 0.6530938 -0.6392753 -0.6209609 -0.5969710 0.8662613 8 H 0.6530938 -0.5759504 -0.6392753 -0.5572944 0.6051644 0.6174844 -0.5969710 0.6209609 0.8662613 9 O -2.7442664 -0.2151158 -0.0515583 -0.2011580 -1.9574886 0.5208069 -0.1280860 0.5553623 -2.4764370 10 O -2.7442664 -0.2151158 0.0515583 -0.2011580 -1.9574886 -0.5208069 0.1280860 -0.5553623 -2.4764370 11 O -1.9574886 -0.2011580 0.5208069 -0.2151158 -2.7442664 -0.0515583 0.5553623 -0.1280860 -2.4764370 12 O -1.9574886 0.2011580 0.5208069 0.2151158 -2.7442664 0.0515583 0.5553623 0.1280860 -2.4764370 13 O -2.0686227 0.2955795 0.1569547 0.2780338 -1.9802340 -0.1178253 0.1436233 -0.1337725 -2.1681510 14 O -1.9802340 -0.2780338 0.1178253 -0.2955795 -2.0686227 0.1569547 0.1337725 0.1436233 -2.1681510 15 O -1.9802340 -0.2780338 -0.1178253 -0.2955795 -2.0686227 -0.1569547 -0.1337725 -0.1436233 -2.1681510 16 O -2.0686227 -0.2955795 0.1569547 -0.2780338 -1.9802340 0.1178253 0.1436233 0.1337725 -2.1681510 17 O -2.0686227 -0.2955795 -0.1569547 -0.2780338 -1.9802340 -0.1178253 -0.1436233 -0.1337725 -2.1681510 18 O -2.0686227 0.2955795 -0.1569547 0.2780338 -1.9802340 0.1178253 -0.1436233 0.1337725 -2.1681510 19 O -1.9802340 0.2780338 -0.1178253 0.2955795 -2.0686227 0.1569547 -0.1337725 0.1436233 -2.1681510 20 O -1.9802340 0.2780338 0.1178253 0.2955795 -2.0686227 -0.1569547 0.1337725 -0.1436233 -2.1681510 21 O -1.9574886 -0.2011580 -0.5208069 -0.2151158 -2.7442664 0.0515583 -0.5553623 0.1280860 -2.4764370 22 O -2.7442664 0.2151158 -0.0515583 0.2011580 -1.9574886 -0.5208069 -0.1280860 -0.5553623 -2.4764370 23 O -2.7442664 0.2151158 0.0515583 0.2011580 -1.9574886 0.5208069 0.1280860 0.5553623 -2.4764370 24 O -1.9574886 0.2011580 -0.5208069 0.2151158 -2.7442664 -0.0515583 -0.5553623 -0.1280860 -2.4764370 25 Pb 2.2956864 0.0456894 0.0000000 0.0613720 2.4705143 0.0000000 0.0000000 -0.0000000 2.7575956 26 Pb 2.4705143 -0.0613720 0.0000000 -0.0456894 2.2956864 0.0000000 0.0000000 -0.0000000 2.7575956 27 Pb 2.2956864 -0.0456894 0.0000000 -0.0613720 2.4705143 0.0000000 0.0000000 -0.0000000 2.7575956 28 Pb 2.4705143 0.0613720 0.0000000 0.0456894 2.2956864 0.0000000 0.0000000 -0.0000000 2.7575956 29 Pb 2.3652401 -0.2009857 0.1135981 -0.0611991 2.7440131 -0.0183046 0.0985457 0.0132391 2.3995290 30 Pb 2.3652401 -0.2009857 -0.1135981 -0.0611991 2.7440131 0.0183046 -0.0985457 -0.0132391 2.3995290 31 Pb 2.7440131 -0.0611991 -0.0183046 -0.2009857 2.3652401 0.1135981 0.0132391 0.0985457 2.3995290 32 Pb 2.7440131 0.0611991 -0.0183046 0.2009857 2.3652401 -0.1135981 0.0132391 -0.0985457 2.3995290 33 Pb 2.7440131 0.0611991 0.0183046 0.2009857 2.3652401 0.1135981 -0.0132391 0.0985457 2.3995290 34 Pb 2.3652401 0.2009857 -0.1135981 0.0611991 2.7440131 -0.0183046 -0.0985457 0.0132391 2.3995290 35 Pb 2.3652401 0.2009857 0.1135981 0.0611991 2.7440131 0.0183046 0.0985457 -0.0132391 2.3995290 36 Pb 2.7440131 -0.0611991 0.0183046 -0.2009857 2.3652401 -0.1135981 -0.0132391 -0.0985457 2.3995290 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (yx) 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 07:14:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:14:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1c (114) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.998603690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.998603690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): 1 H 0.17391624977065 0.66767297156707 0.74472372490391 1.008 2 H 0.82608375022935 0.33232702843293 0.74472372490391 1.008 3 H 0.16767297156707 0.67391624977065 0.24472372490391 1.008 4 H 0.33232702843293 0.17391624977065 0.25527627509609 1.008 5 H 0.66767297156707 0.82608375022935 0.25527627509609 1.008 6 H 0.67391624977065 0.83232702843293 0.75527627509609 1.008 7 H 0.32608375022935 0.16767297156707 0.75527627509609 1.008 8 H 0.83232702843293 0.32608375022935 0.24472372490391 1.008 9 O 0.08539753921425 0.79989009785050 0.86828383006229 15.999 10 O 0.91460246078575 0.20010990214950 0.86828383006229 15.999 11 O 0.29989009785050 0.58539753921425 0.36828383006229 15.999 12 O 0.20010990214950 0.08539753921425 0.13171616993771 15.999 13 O 0.89126355981354 0.25292816142967 0.17076439312375 15.999 14 O 0.25292816142967 0.10873644018646 0.82923560687624 15.999 15 O 0.74707183857033 0.89126355981354 0.82923560687624 15.999 16 O 0.60873644018646 0.75292816142967 0.32923560687624 15.999 17 O 0.39126355981354 0.24707183857033 0.32923560687624 15.999 18 O 0.10873644018646 0.74707183857033 0.17076439312375 15.999 19 O 0.75292816142967 0.39126355981354 0.67076439312376 15.999 20 O 0.24707183857033 0.60873644018646 0.67076439312376 15.999 21 O 0.70010990214950 0.41460246078575 0.36828383006229 15.999 22 O 0.41460246078575 0.29989009785050 0.63171616993771 15.999 23 O 0.58539753921425 0.70010990214950 0.63171616993771 15.999 24 O 0.79989009785050 0.91460246078575 0.13171616993771 15.999 25 Pb 0.50000000000000 0.50000000000000 0.78386130169137 207.200 26 Pb 0.50000000000000 0.50000000000000 0.21613869830863 207.200 27 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 28 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 29 Pb 0.37559571026970 0.80513052481852 0.50201005633529 207.200 30 Pb 0.62440428973030 0.19486947518148 0.50201005633529 207.200 31 Pb 0.30513052481852 0.87559571026970 0.00201005633529 207.200 32 Pb 0.19486947518148 0.37559571026970 0.49798994366471 207.200 33 Pb 0.80513052481852 0.62440428973030 0.49798994366471 207.200 34 Pb 0.87559571026970 0.69486947518148 0.99798994366471 207.200 35 Pb 0.12440428973030 0.30513052481852 0.99798994366471 207.200 36 Pb 0.69486947518148 0.12440428973030 0.00201005633529 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.997207380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.997207380000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.162883860000001 Atomic positions (fractional): 1 H 0.08695812488532 0.33383648578354 0.74472372490391 1.008 > 1 2 H 0.58695812488532 0.33383648578354 0.74472372490391 1.008 > 1 3 H 0.08695812488532 0.83383648578354 0.74472372490391 1.008 > 1 4 H 0.58695812488532 0.83383648578354 0.74472372490391 1.008 > 1 5 H 0.41304187511468 0.16616351421646 0.74472372490391 1.008 > 5 6 H 0.91304187511468 0.16616351421646 0.74472372490391 1.008 > 5 7 H 0.41304187511468 0.66616351421646 0.74472372490391 1.008 > 5 8 H 0.91304187511468 0.66616351421646 0.74472372490391 1.008 > 5 9 H 0.08383648578354 0.33695812488532 0.24472372490391 1.008 > 9 10 H 0.58383648578354 0.33695812488532 0.24472372490391 1.008 > 9 11 H 0.08383648578354 0.83695812488532 0.24472372490391 1.008 > 9 12 H 0.58383648578354 0.83695812488532 0.24472372490391 1.008 > 9 13 H 0.16616351421646 0.08695812488532 0.25527627509609 1.008 > 13 14 H 0.66616351421646 0.08695812488532 0.25527627509609 1.008 > 13 15 H 0.16616351421646 0.58695812488532 0.25527627509609 1.008 > 13 16 H 0.66616351421646 0.58695812488532 0.25527627509609 1.008 > 13 17 H 0.33383648578354 0.41304187511468 0.25527627509609 1.008 > 17 18 H 0.83383648578354 0.41304187511468 0.25527627509609 1.008 > 17 19 H 0.33383648578354 0.91304187511468 0.25527627509609 1.008 > 17 20 H 0.83383648578354 0.91304187511468 0.25527627509609 1.008 > 17 21 H 0.33695812488532 0.41616351421646 0.75527627509609 1.008 > 21 22 H 0.83695812488532 0.41616351421646 0.75527627509609 1.008 > 21 23 H 0.33695812488532 0.91616351421646 0.75527627509609 1.008 > 21 24 H 0.83695812488532 0.91616351421646 0.75527627509609 1.008 > 21 25 H 0.16304187511468 0.08383648578354 0.75527627509609 1.008 > 25 26 H 0.66304187511468 0.08383648578354 0.75527627509609 1.008 > 25 27 H 0.16304187511468 0.58383648578354 0.75527627509609 1.008 > 25 28 H 0.66304187511468 0.58383648578354 0.75527627509609 1.008 > 25 29 H 0.41616351421646 0.16304187511468 0.24472372490391 1.008 > 29 30 H 0.91616351421646 0.16304187511468 0.24472372490391 1.008 > 29 31 H 0.41616351421646 0.66304187511468 0.24472372490391 1.008 > 29 32 H 0.91616351421646 0.66304187511468 0.24472372490391 1.008 > 29 33 O 0.04269876960712 0.39994504892525 0.86828383006229 15.999 > 33 34 O 0.54269876960712 0.39994504892525 0.86828383006229 15.999 > 33 35 O 0.04269876960712 0.89994504892525 0.86828383006229 15.999 > 33 36 O 0.54269876960712 0.89994504892525 0.86828383006229 15.999 > 33 37 O 0.45730123039288 0.10005495107475 0.86828383006229 15.999 > 37 38 O 0.95730123039288 0.10005495107475 0.86828383006229 15.999 > 37 39 O 0.45730123039288 0.60005495107475 0.86828383006229 15.999 > 37 40 O 0.95730123039288 0.60005495107475 0.86828383006229 15.999 > 37 41 O 0.14994504892525 0.29269876960712 0.36828383006229 15.999 > 41 42 O 0.64994504892525 0.29269876960712 0.36828383006229 15.999 > 41 43 O 0.14994504892525 0.79269876960712 0.36828383006229 15.999 > 41 44 O 0.64994504892525 0.79269876960712 0.36828383006229 15.999 > 41 45 O 0.10005495107475 0.04269876960712 0.13171616993771 15.999 > 45 46 O 0.60005495107475 0.04269876960712 0.13171616993771 15.999 > 45 47 O 0.10005495107475 0.54269876960712 0.13171616993771 15.999 > 45 48 O 0.60005495107475 0.54269876960712 0.13171616993771 15.999 > 45 49 O 0.44563177990677 0.12646408071483 0.17076439312375 15.999 > 49 50 O 0.94563177990677 0.12646408071483 0.17076439312375 15.999 > 49 51 O 0.44563177990677 0.62646408071483 0.17076439312375 15.999 > 49 52 O 0.94563177990677 0.62646408071483 0.17076439312375 15.999 > 49 53 O 0.12646408071483 0.05436822009323 0.82923560687624 15.999 > 53 54 O 0.62646408071483 0.05436822009323 0.82923560687624 15.999 > 53 55 O 0.12646408071483 0.55436822009323 0.82923560687624 15.999 > 53 56 O 0.62646408071483 0.55436822009323 0.82923560687624 15.999 > 53 57 O 0.37353591928517 0.44563177990677 0.82923560687624 15.999 > 57 58 O 0.87353591928517 0.44563177990677 0.82923560687624 15.999 > 57 59 O 0.37353591928517 0.94563177990677 0.82923560687624 15.999 > 57 60 O 0.87353591928517 0.94563177990677 0.82923560687624 15.999 > 57 61 O 0.30436822009323 0.37646408071483 0.32923560687624 15.999 > 61 62 O 0.80436822009323 0.37646408071483 0.32923560687624 15.999 > 61 63 O 0.30436822009323 0.87646408071483 0.32923560687624 15.999 > 61 64 O 0.80436822009323 0.87646408071483 0.32923560687624 15.999 > 61 65 O 0.19563177990677 0.12353591928517 0.32923560687624 15.999 > 65 66 O 0.69563177990677 0.12353591928517 0.32923560687624 15.999 > 65 67 O 0.19563177990677 0.62353591928517 0.32923560687624 15.999 > 65 68 O 0.69563177990677 0.62353591928517 0.32923560687624 15.999 > 65 69 O 0.05436822009323 0.37353591928517 0.17076439312375 15.999 > 69 70 O 0.55436822009323 0.37353591928517 0.17076439312375 15.999 > 69 71 O 0.05436822009323 0.87353591928517 0.17076439312375 15.999 > 69 72 O 0.55436822009323 0.87353591928517 0.17076439312375 15.999 > 69 73 O 0.37646408071483 0.19563177990677 0.67076439312376 15.999 > 73 74 O 0.87646408071483 0.19563177990677 0.67076439312376 15.999 > 73 75 O 0.37646408071483 0.69563177990677 0.67076439312376 15.999 > 73 76 O 0.87646408071483 0.69563177990677 0.67076439312376 15.999 > 73 77 O 0.12353591928517 0.30436822009323 0.67076439312376 15.999 > 77 78 O 0.62353591928517 0.30436822009323 0.67076439312376 15.999 > 77 79 O 0.12353591928517 0.80436822009323 0.67076439312376 15.999 > 77 80 O 0.62353591928517 0.80436822009323 0.67076439312376 15.999 > 77 81 O 0.35005495107475 0.20730123039288 0.36828383006229 15.999 > 81 82 O 0.85005495107475 0.20730123039288 0.36828383006229 15.999 > 81 83 O 0.35005495107475 0.70730123039288 0.36828383006229 15.999 > 81 84 O 0.85005495107475 0.70730123039288 0.36828383006229 15.999 > 81 85 O 0.20730123039288 0.14994504892525 0.63171616993771 15.999 > 85 86 O 0.70730123039288 0.14994504892525 0.63171616993771 15.999 > 85 87 O 0.20730123039288 0.64994504892525 0.63171616993771 15.999 > 85 88 O 0.70730123039288 0.64994504892525 0.63171616993771 15.999 > 85 89 O 0.29269876960712 0.35005495107475 0.63171616993771 15.999 > 89 90 O 0.79269876960712 0.35005495107475 0.63171616993771 15.999 > 89 91 O 0.29269876960712 0.85005495107475 0.63171616993771 15.999 > 89 92 O 0.79269876960712 0.85005495107475 0.63171616993771 15.999 > 89 93 O 0.39994504892525 0.45730123039288 0.13171616993771 15.999 > 93 94 O 0.89994504892525 0.45730123039288 0.13171616993771 15.999 > 93 95 O 0.39994504892525 0.95730123039288 0.13171616993771 15.999 > 93 96 O 0.89994504892525 0.95730123039288 0.13171616993771 15.999 > 93 97 Pb 0.25000000000000 0.25000000000000 0.78386130169137 207.200 > 97 98 Pb 0.75000000000000 0.25000000000000 0.78386130169137 207.200 > 97 99 Pb 0.25000000000000 0.75000000000000 0.78386130169137 207.200 > 97 100 Pb 0.75000000000000 0.75000000000000 0.78386130169137 207.200 > 97 101 Pb 0.25000000000000 0.25000000000000 0.21613869830863 207.200 > 101 102 Pb 0.75000000000000 0.25000000000000 0.21613869830863 207.200 > 101 103 Pb 0.25000000000000 0.75000000000000 0.21613869830863 207.200 > 101 104 Pb 0.75000000000000 0.75000000000000 0.21613869830863 207.200 > 101 105 Pb 0.00000000000000 0.00000000000000 0.71613869830863 207.200 > 105 106 Pb 0.50000000000000 0.00000000000000 0.71613869830863 207.200 > 105 107 Pb 0.00000000000000 0.50000000000000 0.71613869830863 207.200 > 105 108 Pb 0.50000000000000 0.50000000000000 0.71613869830863 207.200 > 105 109 Pb 0.00000000000000 0.00000000000000 0.28386130169137 207.200 > 109 110 Pb 0.50000000000000 0.00000000000000 0.28386130169137 207.200 > 109 111 Pb 0.00000000000000 0.50000000000000 0.28386130169137 207.200 > 109 112 Pb 0.50000000000000 0.50000000000000 0.28386130169137 207.200 > 109 113 Pb 0.18779785513485 0.40256526240926 0.50201005633529 207.200 > 113 114 Pb 0.68779785513485 0.40256526240926 0.50201005633529 207.200 > 113 115 Pb 0.18779785513485 0.90256526240926 0.50201005633529 207.200 > 113 116 Pb 0.68779785513485 0.90256526240926 0.50201005633529 207.200 > 113 117 Pb 0.31220214486515 0.09743473759074 0.50201005633529 207.200 > 117 118 Pb 0.81220214486515 0.09743473759074 0.50201005633529 207.200 > 117 119 Pb 0.31220214486515 0.59743473759074 0.50201005633529 207.200 > 117 120 Pb 0.81220214486515 0.59743473759074 0.50201005633529 207.200 > 117 121 Pb 0.15256526240926 0.43779785513485 0.00201005633529 207.200 > 121 122 Pb 0.65256526240926 0.43779785513485 0.00201005633529 207.200 > 121 123 Pb 0.15256526240926 0.93779785513485 0.00201005633529 207.200 > 121 124 Pb 0.65256526240926 0.93779785513485 0.00201005633529 207.200 > 121 125 Pb 0.09743473759074 0.18779785513485 0.49798994366471 207.200 > 125 126 Pb 0.59743473759074 0.18779785513485 0.49798994366471 207.200 > 125 127 Pb 0.09743473759074 0.68779785513485 0.49798994366471 207.200 > 125 128 Pb 0.59743473759074 0.68779785513485 0.49798994366471 207.200 > 125 129 Pb 0.40256526240926 0.31220214486515 0.49798994366471 207.200 > 129 130 Pb 0.90256526240926 0.31220214486515 0.49798994366471 207.200 > 129 131 Pb 0.40256526240926 0.81220214486515 0.49798994366471 207.200 > 129 132 Pb 0.90256526240926 0.81220214486515 0.49798994366471 207.200 > 129 133 Pb 0.43779785513485 0.34743473759074 0.99798994366471 207.200 > 133 134 Pb 0.93779785513485 0.34743473759074 0.99798994366471 207.200 > 133 135 Pb 0.43779785513485 0.84743473759074 0.99798994366471 207.200 > 133 136 Pb 0.93779785513485 0.84743473759074 0.99798994366471 207.200 > 133 137 Pb 0.06220214486515 0.15256526240926 0.99798994366471 207.200 > 137 138 Pb 0.56220214486515 0.15256526240926 0.99798994366471 207.200 > 137 139 Pb 0.06220214486515 0.65256526240926 0.99798994366471 207.200 > 137 140 Pb 0.56220214486515 0.65256526240926 0.99798994366471 207.200 > 137 141 Pb 0.34743473759074 0.06220214486515 0.00201005633529 207.200 > 141 142 Pb 0.84743473759074 0.06220214486515 0.00201005633529 207.200 > 141 143 Pb 0.34743473759074 0.56220214486515 0.00201005633529 207.200 > 141 144 Pb 0.84743473759074 0.56220214486515 0.00201005633529 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1299306 0.0000000 0.0000000 0.0000000 5.1299306 0.0000000 0.0000000 0.0000000 4.9931448 -------------------------- Born effective charges -------------------------- 1 H 0.6051644 -0.5572944 -0.6174844 -0.5759504 0.6530938 0.6392753 -0.6209609 0.5969710 0.8662613 2 H 0.6051644 -0.5572944 0.6174844 -0.5759504 0.6530938 -0.6392753 0.6209609 -0.5969710 0.8662613 3 H 0.6530938 -0.5759504 0.6392753 -0.5572944 0.6051644 -0.6174844 0.5969710 -0.6209609 0.8662613 4 H 0.6530938 0.5759504 0.6392753 0.5572944 0.6051644 0.6174844 0.5969710 0.6209609 0.8662613 5 H 0.6530938 0.5759504 -0.6392753 0.5572944 0.6051644 -0.6174844 -0.5969710 -0.6209609 0.8662613 6 H 0.6051644 0.5572944 0.6174844 0.5759504 0.6530938 0.6392753 0.6209609 0.5969710 0.8662613 7 H 0.6051644 0.5572944 -0.6174844 0.5759504 0.6530938 -0.6392753 -0.6209609 -0.5969710 0.8662613 8 H 0.6530938 -0.5759504 -0.6392753 -0.5572944 0.6051644 0.6174844 -0.5969710 0.6209609 0.8662613 9 O -2.7442664 -0.2151158 -0.0515583 -0.2011580 -1.9574886 0.5208069 -0.1280860 0.5553623 -2.4764370 10 O -2.7442664 -0.2151158 0.0515583 -0.2011580 -1.9574886 -0.5208069 0.1280860 -0.5553623 -2.4764370 11 O -1.9574886 -0.2011580 0.5208069 -0.2151158 -2.7442664 -0.0515583 0.5553623 -0.1280860 -2.4764370 12 O -1.9574886 0.2011580 0.5208069 0.2151158 -2.7442664 0.0515583 0.5553623 0.1280860 -2.4764370 13 O -2.0686227 0.2955795 0.1569547 0.2780338 -1.9802340 -0.1178253 0.1436233 -0.1337725 -2.1681510 14 O -1.9802340 -0.2780338 0.1178253 -0.2955795 -2.0686227 0.1569547 0.1337725 0.1436233 -2.1681510 15 O -1.9802340 -0.2780338 -0.1178253 -0.2955795 -2.0686227 -0.1569547 -0.1337725 -0.1436233 -2.1681510 16 O -2.0686227 -0.2955795 0.1569547 -0.2780338 -1.9802340 0.1178253 0.1436233 0.1337725 -2.1681510 17 O -2.0686227 -0.2955795 -0.1569547 -0.2780338 -1.9802340 -0.1178253 -0.1436233 -0.1337725 -2.1681510 18 O -2.0686227 0.2955795 -0.1569547 0.2780338 -1.9802340 0.1178253 -0.1436233 0.1337725 -2.1681510 19 O -1.9802340 0.2780338 -0.1178253 0.2955795 -2.0686227 0.1569547 -0.1337725 0.1436233 -2.1681510 20 O -1.9802340 0.2780338 0.1178253 0.2955795 -2.0686227 -0.1569547 0.1337725 -0.1436233 -2.1681510 21 O -1.9574886 -0.2011580 -0.5208069 -0.2151158 -2.7442664 0.0515583 -0.5553623 0.1280860 -2.4764370 22 O -2.7442664 0.2151158 -0.0515583 0.2011580 -1.9574886 -0.5208069 -0.1280860 -0.5553623 -2.4764370 23 O -2.7442664 0.2151158 0.0515583 0.2011580 -1.9574886 0.5208069 0.1280860 0.5553623 -2.4764370 24 O -1.9574886 0.2011580 -0.5208069 0.2151158 -2.7442664 -0.0515583 -0.5553623 -0.1280860 -2.4764370 25 Pb 2.2956864 0.0456894 0.0000000 0.0613720 2.4705143 0.0000000 0.0000000 -0.0000000 2.7575956 26 Pb 2.4705143 -0.0613720 0.0000000 -0.0456894 2.2956864 0.0000000 0.0000000 -0.0000000 2.7575956 27 Pb 2.2956864 -0.0456894 0.0000000 -0.0613720 2.4705143 0.0000000 0.0000000 -0.0000000 2.7575956 28 Pb 2.4705143 0.0613720 0.0000000 0.0456894 2.2956864 0.0000000 0.0000000 -0.0000000 2.7575956 29 Pb 2.3652401 -0.2009857 0.1135981 -0.0611991 2.7440131 -0.0183046 0.0985457 0.0132391 2.3995290 30 Pb 2.3652401 -0.2009857 -0.1135981 -0.0611991 2.7440131 0.0183046 -0.0985457 -0.0132391 2.3995290 31 Pb 2.7440131 -0.0611991 -0.0183046 -0.2009857 2.3652401 0.1135981 0.0132391 0.0985457 2.3995290 32 Pb 2.7440131 0.0611991 -0.0183046 0.2009857 2.3652401 -0.1135981 0.0132391 -0.0985457 2.3995290 33 Pb 2.7440131 0.0611991 0.0183046 0.2009857 2.3652401 0.1135981 -0.0132391 0.0985457 2.3995290 34 Pb 2.3652401 0.2009857 -0.1135981 0.0611991 2.7440131 -0.0183046 -0.0985457 0.0132391 2.3995290 35 Pb 2.3652401 0.2009857 0.1135981 0.0611991 2.7440131 0.0183046 0.0985457 -0.0132391 2.3995290 36 Pb 2.7440131 -0.0611991 0.0183046 -0.2009857 2.3652401 -0.1135981 -0.0132391 -0.0985457 2.3995290 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xzx) 0.00000001 (xzx) 0.00000001 (xxz) Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) --------------------------- 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 ... [ 6 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 277, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.605 ( -0.000 -0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 0.934 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.099 ( -0.000 0.000 0.000) 0.000 1.123 ( -0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.233 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.972 ( -0.000 0.000 0.000) 0.000 1.972 ( -0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.522 ( -0.000 0.000 0.000) 0.000 2.522 ( -0.000 -0.000 0.000) 0.000 2.531 ( -0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.787 ( -0.000 0.000 0.000) 0.000 2.863 ( -0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 3.762 ( -0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.908 ( -0.000 0.000 0.000) 0.000 3.908 ( -0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 5.592 ( -0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.601 ( -0.000 0.000 0.000) 0.000 5.605 ( -0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 6.244 ( 0.000 -0.000 0.000) 0.000 6.267 ( -0.000 0.000 0.000) 0.000 6.267 ( -0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.205 ( -0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 8.081 ( -0.000 0.000 0.000) 0.000 8.081 ( -0.000 0.000 0.000) 0.000 8.113 ( -0.000 0.000 0.000) 0.000 8.165 ( -0.000 0.000 0.000) 0.000 8.237 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 -0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 9.301 ( -0.000 0.000 0.000) 0.000 10.048 ( -0.000 0.000 0.000) 0.000 10.048 ( 0.000 0.000 0.000) 0.000 10.094 ( -0.000 0.000 0.000) 0.000 10.227 ( 0.000 0.000 0.000) 0.000 10.498 ( -0.000 0.000 0.000) 0.000 10.498 ( 0.000 0.000 0.000) 0.000 10.864 ( -0.000 0.000 0.000) 0.000 11.473 ( 0.000 0.000 0.000) 0.000 12.323 ( 0.000 0.000 0.000) 0.000 12.323 ( 0.000 -0.000 0.000) 0.000 12.621 ( -0.000 0.000 0.000) 0.000 12.621 ( -0.000 0.000 0.000) 0.000 12.701 ( 0.000 0.000 0.000) 0.000 12.785 ( 0.000 0.000 0.000) 0.000 13.598 ( 0.000 0.000 0.000) 0.000 13.914 ( -0.000 0.000 0.000) 0.000 13.914 ( 0.000 -0.000 0.000) 0.000 13.916 ( 0.000 0.000 0.000) 0.000 14.079 ( 0.000 0.000 0.000) 0.000 14.131 ( 0.000 0.000 0.000) 0.000 14.131 ( -0.000 0.000 0.000) 0.000 14.459 ( -0.000 0.000 0.000) 0.000 14.901 ( -0.000 0.000 0.000) 0.000 15.288 ( 0.000 -0.000 0.000) 0.000 27.839 ( -0.000 -0.000 0.000) 0.000 27.839 ( 0.000 0.000 0.000) 0.000 28.030 ( 0.000 0.000 0.000) 0.000 28.090 ( 0.000 0.000 0.000) 0.000 28.090 ( -0.000 -0.000 0.000) 0.000 28.144 ( 0.000 0.000 0.000) 0.000 28.454 ( 0.000 0.000 0.000) 0.000 28.562 ( -0.000 -0.000 0.000) 0.000 29.226 ( 0.000 0.000 0.000) 0.000 29.237 ( 0.000 -0.000 0.000) 0.000 29.237 ( -0.000 -0.000 0.000) 0.000 29.314 ( 0.000 0.000 0.000) 0.000 29.371 ( 0.000 0.000 0.000) 0.000 29.397 ( 0.000 0.000 0.000) 0.000 29.397 ( -0.000 -0.000 0.000) 0.000 29.563 ( 0.000 0.000 0.000) 0.000 89.515 ( 0.000 0.000 0.000) 0.000 89.515 ( 0.000 0.000 0.000) 0.000 89.524 ( 0.000 0.000 0.000) 0.000 89.577 ( 0.000 0.000 0.000) 0.000 89.831 ( 0.000 0.000 0.000) 0.000 89.865 ( -0.000 0.000 0.000) 0.000 89.865 ( 0.000 0.000 0.000) 0.000 91.291 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 11.660 0.000 0.000) 11.660 0.263 ( 12.113 0.000 0.000) 12.113 0.340 ( 15.843 0.000 0.000) 15.843 0.624 ( 1.601 0.000 0.000) 1.601 0.633 ( 2.520 0.000 0.000) 2.520 0.921 ( -1.731 0.000 0.000) 1.731 0.925 ( -0.908 0.000 0.000) 0.908 0.977 ( -2.241 0.000 0.000) 2.241 1.022 ( -4.245 0.000 0.000) 4.245 1.087 ( -3.437 0.000 0.000) 3.437 1.164 ( 0.867 0.000 0.000) 0.867 1.175 ( -5.211 0.000 0.000) 5.211 1.683 ( 0.908 0.000 0.000) 0.908 1.728 ( 1.836 0.000 0.000) 1.836 1.745 ( 3.390 0.000 0.000) 3.390 1.871 ( -3.509 0.000 0.000) 3.509 1.953 ( -1.721 0.000 0.000) 1.721 1.979 ( 0.314 0.000 0.000) 0.314 2.463 ( 0.938 0.000 0.000) 0.938 2.513 ( -0.259 0.000 0.000) 0.259 2.521 ( -0.688 0.000 0.000) 0.688 2.561 ( 3.325 0.000 0.000) 3.325 2.588 ( 2.904 0.000 0.000) 2.904 2.619 ( -1.532 0.000 0.000) 1.532 2.739 ( -1.307 0.000 0.000) 1.307 2.764 ( -1.627 0.000 0.000) 1.627 2.855 ( -0.919 0.000 0.000) 0.919 2.904 ( -0.925 0.000 0.000) 0.925 3.770 ( 0.799 0.000 0.000) 0.799 3.782 ( -0.056 0.000 0.000) 0.056 3.800 ( 1.305 0.000 0.000) 1.305 3.843 ( -0.454 0.000 0.000) 0.454 3.891 ( -1.442 0.000 0.000) 1.442 3.917 ( 0.624 0.000 0.000) 0.624 4.451 ( 1.572 0.000 0.000) 1.572 4.678 ( -1.535 0.000 0.000) 1.535 5.562 ( -2.360 0.000 0.000) 2.360 5.563 ( -2.078 0.000 0.000) 2.078 5.586 ( -1.606 0.000 0.000) 1.606 5.623 ( -1.320 0.000 0.000) 1.320 5.669 ( -0.443 0.000 0.000) 0.443 5.691 ( 0.501 0.000 0.000) 0.501 6.274 ( 0.548 0.000 0.000) 0.548 6.286 ( -0.061 0.000 0.000) 0.061 6.301 ( 4.929 0.000 0.000) 4.929 6.323 ( 5.034 0.000 0.000) 5.034 7.021 ( -5.540 0.000 0.000) 5.540 7.145 ( -5.768 0.000 0.000) 5.768 7.729 ( 5.957 0.000 0.000) 5.957 7.878 ( -0.113 0.000 0.000) 0.113 8.065 ( -0.584 0.000 0.000) 0.584 8.073 ( -0.147 0.000 0.000) 0.147 8.120 ( 0.614 0.000 0.000) 0.614 8.175 ( 0.760 0.000 0.000) 0.760 8.241 ( 0.320 0.000 0.000) 0.320 8.321 ( 0.292 0.000 0.000) 0.292 8.375 ( 0.214 0.000 0.000) 0.214 8.520 ( -0.252 0.000 0.000) 0.252 8.676 ( 1.542 0.000 0.000) 1.542 9.164 ( -11.358 0.000 0.000) 11.358 10.040 ( -0.181 0.000 0.000) 0.181 10.148 ( 4.664 0.000 0.000) 4.664 10.174 ( -0.744 0.000 0.000) 0.744 10.269 ( 4.084 0.000 0.000) 4.084 10.597 ( -3.440 0.000 0.000) 3.440 10.645 ( 12.041 0.000 0.000) 12.041 10.828 ( -3.468 0.000 0.000) 3.468 11.438 ( -3.358 0.000 0.000) 3.358 12.351 ( 2.528 0.000 0.000) 2.528 12.355 ( 2.968 0.000 0.000) 2.968 12.613 ( -1.564 0.000 0.000) 1.564 12.625 ( 0.152 0.000 0.000) 0.152 12.705 ( 0.385 0.000 0.000) 0.385 12.767 ( -1.561 0.000 0.000) 1.561 13.607 ( 1.005 0.000 0.000) 1.005 13.888 ( -2.606 0.000 0.000) 2.606 13.936 ( 1.968 0.000 0.000) 1.968 14.033 ( -2.270 0.000 0.000) 2.270 14.114 ( -1.432 0.000 0.000) 1.432 14.180 ( 2.041 0.000 0.000) 2.041 14.470 ( 1.627 0.000 0.000) 1.627 14.890 ( -1.368 0.000 0.000) 1.368 15.232 ( -0.811 0.000 0.000) 0.811 15.250 ( -3.047 0.000 0.000) 3.047 27.843 ( 0.385 0.000 0.000) 0.385 27.846 ( 0.550 0.000 0.000) 0.550 28.021 ( -1.219 0.000 0.000) 1.219 28.074 ( -1.434 0.000 0.000) 1.434 28.133 ( 1.596 0.000 0.000) 1.596 28.219 ( 3.711 0.000 0.000) 3.711 28.437 ( -1.605 0.000 0.000) 1.605 28.534 ( -2.544 0.000 0.000) 2.544 29.219 ( -0.472 0.000 0.000) 0.472 29.232 ( -0.379 0.000 0.000) 0.379 29.237 ( 0.000 0.000 0.000) 0.000 29.303 ( -0.945 0.000 0.000) 0.945 29.384 ( 1.137 0.000 0.000) 1.137 29.405 ( 0.682 0.000 0.000) 0.682 29.466 ( 0.649 0.000 0.000) 0.649 29.554 ( -0.785 0.000 0.000) 0.785 89.519 ( 0.372 0.000 0.000) 0.372 89.535 ( 1.808 0.000 0.000) 1.808 89.548 ( 2.215 0.000 0.000) 2.215 89.574 ( -0.300 0.000 0.000) 0.300 89.801 ( -2.626 0.000 0.000) 2.626 89.849 ( -1.692 0.000 0.000) 1.692 90.667 ( 3.936 0.000 0.000) 3.936 91.241 ( -4.668 0.000 0.000) 4.668 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 11.456 0.000 0.000) 11.456 0.501 ( 10.361 0.000 0.000) 10.361 0.629 ( 9.295 0.000 0.000) 9.295 0.672 ( 3.676 0.000 0.000) 3.676 0.702 ( 3.906 0.000 0.000) 3.906 0.869 ( -3.104 0.000 0.000) 3.104 0.900 ( -1.126 0.000 0.000) 1.126 0.928 ( -2.037 0.000 0.000) 2.037 0.945 ( -2.881 0.000 0.000) 2.881 0.991 ( -4.965 0.000 0.000) 4.965 1.040 ( -6.786 0.000 0.000) 6.786 1.137 ( -3.628 0.000 0.000) 3.628 1.706 ( 1.251 0.000 0.000) 1.251 1.778 ( 2.726 0.000 0.000) 2.726 1.794 ( -3.351 0.000 0.000) 3.351 1.836 ( 4.855 0.000 0.000) 4.855 1.905 ( -2.775 0.000 0.000) 2.775 1.975 ( -0.952 0.000 0.000) 0.952 2.482 ( 0.258 0.000 0.000) 0.258 2.499 ( -1.170 0.000 0.000) 1.170 2.508 ( 0.139 0.000 0.000) 0.139 2.576 ( -2.187 0.000 0.000) 2.187 2.651 ( 4.948 0.000 0.000) 4.948 2.654 ( 3.021 0.000 0.000) 3.021 2.714 ( -0.932 0.000 0.000) 0.932 2.743 ( -0.082 0.000 0.000) 0.082 2.824 ( -1.950 0.000 0.000) 1.950 2.859 ( -3.419 0.000 0.000) 3.419 3.784 ( 0.341 0.000 0.000) 0.341 3.791 ( 1.022 0.000 0.000) 1.022 3.823 ( -0.005 0.000 0.000) 0.005 3.833 ( -0.576 0.000 0.000) 0.576 3.871 ( 0.448 0.000 0.000) 0.448 3.922 ( -0.328 0.000 0.000) 0.328 4.499 ( 2.893 0.000 0.000) 2.893 4.632 ( -2.810 0.000 0.000) 2.810 5.514 ( -1.814 0.000 0.000) 1.814 5.522 ( -1.736 0.000 0.000) 1.736 5.543 ( -2.048 0.000 0.000) 2.048 5.559 ( -3.253 0.000 0.000) 3.253 5.684 ( 1.019 0.000 0.000) 1.019 5.701 ( 0.285 0.000 0.000) 0.285 6.282 ( -0.104 0.000 0.000) 0.104 6.283 ( 0.198 0.000 0.000) 0.198 6.440 ( 8.409 0.000 0.000) 8.409 6.490 ( 10.304 0.000 0.000) 10.304 6.859 ( -9.638 0.000 0.000) 9.638 6.971 ( -10.510 0.000 0.000) 10.510 7.868 ( 5.283 0.000 0.000) 5.283 7.885 ( 0.786 0.000 0.000) 0.786 8.084 ( 3.981 0.000 0.000) 3.981 8.088 ( 1.433 0.000 0.000) 1.433 8.131 ( 0.254 0.000 0.000) 0.254 8.193 ( 0.903 0.000 0.000) 0.903 8.246 ( 0.149 0.000 0.000) 0.149 8.328 ( 0.450 0.000 0.000) 0.450 8.363 ( -1.248 0.000 0.000) 1.248 8.480 ( -4.815 0.000 0.000) 4.815 8.719 ( 2.447 0.000 0.000) 2.447 8.919 ( -10.104 0.000 0.000) 10.104 10.056 ( 1.668 0.000 0.000) 1.668 10.147 ( -1.797 0.000 0.000) 1.797 10.262 ( 5.850 0.000 0.000) 5.850 10.392 ( 7.430 0.000 0.000) 7.430 10.503 ( -5.320 0.000 0.000) 5.320 10.721 ( -6.665 0.000 0.000) 6.665 10.921 ( 13.176 0.000 0.000) 13.176 11.336 ( -6.452 0.000 0.000) 6.452 12.418 ( 3.634 0.000 0.000) 3.634 12.436 ( 4.358 0.000 0.000) 4.358 12.569 ( -2.536 0.000 0.000) 2.536 12.611 ( -1.942 0.000 0.000) 1.942 12.716 ( 0.538 0.000 0.000) 0.538 12.735 ( -1.033 0.000 0.000) 1.033 13.645 ( 2.766 0.000 0.000) 2.766 13.814 ( -4.274 0.000 0.000) 4.274 13.984 ( 2.087 0.000 0.000) 2.087 14.003 ( -0.670 0.000 0.000) 0.670 14.087 ( -0.518 0.000 0.000) 0.518 14.177 ( -2.137 0.000 0.000) 2.137 14.548 ( 5.744 0.000 0.000) 5.744 14.825 ( -5.136 0.000 0.000) 5.136 15.194 ( -1.657 0.000 0.000) 1.657 15.209 ( -1.266 0.000 0.000) 1.266 27.854 ( 0.648 0.000 0.000) 0.648 27.861 ( 0.711 0.000 0.000) 0.711 27.993 ( -0.937 0.000 0.000) 0.937 28.035 ( -2.149 0.000 0.000) 2.149 28.202 ( 4.447 0.000 0.000) 4.447 28.299 ( 3.925 0.000 0.000) 3.925 28.386 ( -3.290 0.000 0.000) 3.290 28.464 ( -3.899 0.000 0.000) 3.899 29.212 ( -0.115 0.000 0.000) 0.115 29.223 ( -0.497 0.000 0.000) 0.497 29.240 ( 0.361 0.000 0.000) 0.361 29.279 ( -1.279 0.000 0.000) 1.279 29.410 ( 1.111 0.000 0.000) 1.111 29.419 ( 0.591 0.000 0.000) 0.591 29.483 ( 0.947 0.000 0.000) 0.947 29.532 ( -1.258 0.000 0.000) 1.258 89.530 ( 0.673 0.000 0.000) 0.673 89.561 ( -0.606 0.000 0.000) 0.606 89.587 ( 2.953 0.000 0.000) 2.953 89.616 ( 3.947 0.000 0.000) 3.947 89.733 ( -3.639 0.000 0.000) 3.639 89.793 ( -3.612 0.000 0.000) 3.612 90.782 ( 6.875 0.000 0.000) 6.875 91.110 ( -7.535 0.000 0.000) 7.535 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -3.556 0.000 0.000) 3.556 0.659 ( 3.556 0.000 0.000) 3.556 0.682 ( -6.892 0.000 0.000) 6.892 0.682 ( 6.892 0.000 0.000) 6.892 0.791 ( -4.479 0.000 0.000) 4.479 0.791 ( 4.479 0.000 0.000) 4.479 0.903 ( -1.903 0.000 0.000) 1.903 0.903 ( 1.903 0.000 0.000) 1.903 0.915 ( -0.681 0.000 0.000) 0.681 0.915 ( 0.681 0.000 0.000) 0.681 1.021 ( -6.216 0.000 0.000) 6.216 1.021 ( 6.216 0.000 0.000) 6.216 1.738 ( -1.932 0.000 0.000) 1.932 1.738 ( 1.932 0.000 0.000) 1.932 1.841 ( -3.101 0.000 0.000) 3.101 1.841 ( 3.101 0.000 0.000) 3.101 1.929 ( -3.521 0.000 0.000) 3.521 1.929 ( 3.521 0.000 0.000) 3.521 2.478 ( -0.325 0.000 0.000) 0.325 2.478 ( 0.325 0.000 0.000) 0.325 2.534 ( -1.785 0.000 0.000) 1.785 2.534 ( 1.785 0.000 0.000) 1.785 2.696 ( -1.026 0.000 0.000) 1.026 2.696 ( 1.026 0.000 0.000) 1.026 2.748 ( -2.501 0.000 0.000) 2.501 2.748 ( 2.501 0.000 0.000) 2.501 2.788 ( -0.348 0.000 0.000) 0.348 2.788 ( 0.348 0.000 0.000) 0.348 3.797 ( -0.761 0.000 0.000) 0.761 3.797 ( 0.761 0.000 0.000) 0.761 3.819 ( -0.642 0.000 0.000) 0.642 3.819 ( 0.642 0.000 0.000) 0.642 3.901 ( -1.605 0.000 0.000) 1.605 3.901 ( 1.605 0.000 0.000) 1.605 4.566 ( -3.368 0.000 0.000) 3.368 4.566 ( 3.368 0.000 0.000) 3.368 5.498 ( -0.374 0.000 0.000) 0.374 5.498 ( 0.374 0.000 0.000) 0.374 5.520 ( -0.207 0.000 0.000) 0.207 5.520 ( 0.207 0.000 0.000) 0.207 5.700 ( -0.401 0.000 0.000) 0.401 5.700 ( 0.401 0.000 0.000) 0.401 6.283 ( -0.140 0.000 0.000) 0.140 6.283 ( 0.140 0.000 0.000) 0.140 6.642 ( -10.583 0.000 0.000) 10.583 6.642 ( 10.583 0.000 0.000) 10.583 6.729 ( -12.139 0.000 0.000) 12.139 6.729 ( 12.139 0.000 0.000) 12.139 7.904 ( -0.601 0.000 0.000) 0.601 7.904 ( 0.601 0.000 0.000) 0.601 8.119 ( -1.153 0.000 0.000) 1.153 8.119 ( 1.153 0.000 0.000) 1.153 8.201 ( -1.468 0.000 0.000) 1.468 8.201 ( 1.468 0.000 0.000) 1.468 8.299 ( -7.509 0.000 0.000) 7.509 8.299 ( 7.509 0.000 0.000) 7.509 8.348 ( -2.302 0.000 0.000) 2.302 8.348 ( 2.302 0.000 0.000) 2.302 8.781 ( -3.907 0.000 0.000) 3.907 8.781 ( 3.907 0.000 0.000) 3.907 10.101 ( -2.453 0.000 0.000) 2.453 10.101 ( 2.453 0.000 0.000) 2.453 10.385 ( -5.877 0.000 0.000) 5.877 10.385 ( 5.877 0.000 0.000) 5.877 10.561 ( -8.318 0.000 0.000) 8.318 10.561 ( 8.318 0.000 0.000) 8.318 11.165 ( -9.993 0.000 0.000) 9.993 11.165 ( 9.993 0.000 0.000) 9.993 12.487 ( -2.086 0.000 0.000) 2.086 12.487 ( 2.086 0.000 0.000) 2.086 12.548 ( -2.956 0.000 0.000) 2.956 12.548 ( 2.956 0.000 0.000) 2.956 12.724 ( -0.278 0.000 0.000) 0.278 12.724 ( 0.278 0.000 0.000) 0.278 13.721 ( -4.343 0.000 0.000) 4.343 13.721 ( 4.343 0.000 0.000) 4.343 14.000 ( -0.166 0.000 0.000) 0.166 14.000 ( 0.166 0.000 0.000) 0.166 14.117 ( -2.955 0.000 0.000) 2.955 14.117 ( 2.955 0.000 0.000) 2.955 14.689 ( -7.226 0.000 0.000) 7.226 14.689 ( 7.226 0.000 0.000) 7.226 15.187 ( -0.664 0.000 0.000) 0.664 15.187 ( 0.664 0.000 0.000) 0.664 27.866 ( -0.289 0.000 0.000) 0.289 27.866 ( 0.289 0.000 0.000) 0.289 27.996 ( -1.281 0.000 0.000) 1.281 27.996 ( 1.281 0.000 0.000) 1.281 28.301 ( -4.696 0.000 0.000) 4.696 28.301 ( 4.696 0.000 0.000) 4.696 28.381 ( -3.977 0.000 0.000) 3.977 28.381 ( 3.977 0.000 0.000) 3.977 29.214 ( -0.293 0.000 0.000) 0.293 29.214 ( 0.293 0.000 0.000) 0.293 29.254 ( -1.008 0.000 0.000) 1.008 29.254 ( 1.008 0.000 0.000) 1.008 29.424 ( -0.211 0.000 0.000) 0.211 29.424 ( 0.211 0.000 0.000) 0.211 29.505 ( -1.225 0.000 0.000) 1.225 29.505 ( 1.225 0.000 0.000) 1.225 89.546 ( -0.790 0.000 0.000) 0.790 89.546 ( 0.790 0.000 0.000) 0.790 89.656 ( -3.618 0.000 0.000) 3.618 89.656 ( 3.618 0.000 0.000) 3.618 89.706 ( -4.485 0.000 0.000) 4.485 89.706 ( 4.485 0.000 0.000) 4.485 90.942 ( -8.183 0.000 0.000) 8.183 90.942 ( 8.183 0.000 0.000) 8.183 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 5.461 5.461 0.000) 7.723 0.365 ( 8.473 8.473 0.000) 11.983 0.499 ( 10.094 10.094 0.000) 14.275 0.640 ( 1.519 1.519 0.000) 2.148 0.656 ( 2.022 2.022 0.000) 2.859 0.892 ( -2.807 -2.807 0.000) 3.970 0.915 ( -1.077 -1.077 0.000) 1.522 0.950 ( -3.805 -3.805 0.000) 5.381 0.967 ( -0.678 -0.678 0.000) 0.959 1.116 ( -2.583 -2.583 0.000) 3.652 1.132 ( -3.823 -3.823 0.000) 5.406 1.149 ( 1.094 1.094 0.000) 1.548 1.692 ( 0.768 0.768 0.000) 1.086 1.757 ( 2.090 2.090 0.000) 2.956 1.768 ( 2.645 2.645 0.000) 3.740 1.847 ( -2.194 -2.194 0.000) 3.103 1.941 ( -1.141 -1.141 0.000) 1.613 1.980 ( 0.081 0.081 0.000) 0.114 2.453 ( -0.630 -0.630 0.000) 0.890 2.511 ( -1.265 -1.265 0.000) 1.789 2.532 ( 0.827 0.827 0.000) 1.169 2.550 ( 0.135 0.135 0.000) 0.191 2.613 ( -0.613 -0.613 0.000) 0.866 2.644 ( 3.918 3.918 0.000) 5.540 2.722 ( -1.326 -1.326 0.000) 1.875 2.747 ( -0.900 -0.900 0.000) 1.273 2.843 ( -3.178 -3.178 0.000) 4.495 2.875 ( 0.357 0.357 0.000) 0.505 3.767 ( -0.603 -0.603 0.000) 0.853 3.776 ( 0.492 0.492 0.000) 0.696 3.833 ( 2.090 2.090 0.000) 2.955 3.834 ( -0.790 -0.790 0.000) 1.117 3.879 ( -1.217 -1.217 0.000) 1.721 3.926 ( 0.754 0.754 0.000) 1.067 4.466 ( 1.391 1.391 0.000) 1.967 4.664 ( -1.356 -1.356 0.000) 1.917 5.542 ( -1.636 -1.636 0.000) 2.314 5.545 ( -1.308 -1.308 0.000) 1.850 5.585 ( -1.371 -1.371 0.000) 1.939 5.615 ( -0.679 -0.679 0.000) 0.960 5.626 ( -2.036 -2.036 0.000) 2.879 5.697 ( -0.183 -0.183 0.000) 0.259 6.273 ( 0.158 0.158 0.000) 0.223 6.295 ( 0.106 0.106 0.000) 0.150 6.350 ( 4.067 4.067 0.000) 5.752 6.368 ( 5.696 5.696 0.000) 8.055 6.974 ( -4.577 -4.577 0.000) 6.473 7.216 ( 0.570 0.570 0.000) 0.806 7.659 ( -0.250 -0.250 0.000) 0.354 7.915 ( 1.444 1.444 0.000) 2.042 8.065 ( 0.041 0.041 0.000) 0.057 8.072 ( 0.325 0.325 0.000) 0.460 8.130 ( 0.516 0.516 0.000) 0.730 8.185 ( 0.718 0.718 0.000) 1.016 8.239 ( -0.224 -0.224 0.000) 0.317 8.321 ( 0.244 0.244 0.000) 0.345 8.397 ( 1.431 1.431 0.000) 2.024 8.505 ( -1.316 -1.316 0.000) 1.861 8.612 ( -2.135 -2.135 0.000) 3.020 9.024 ( -11.725 -11.725 0.000) 16.582 10.051 ( 1.197 1.197 0.000) 1.692 10.174 ( 3.142 3.142 0.000) 4.444 10.200 ( 1.300 1.300 0.000) 1.839 10.378 ( 6.025 6.025 0.000) 8.520 10.641 ( 2.767 2.767 0.000) 3.913 10.666 ( 1.514 1.514 0.000) 2.142 10.829 ( 0.789 0.789 0.000) 1.116 11.407 ( -2.911 -2.911 0.000) 4.116 12.361 ( 1.608 1.608 0.000) 2.274 12.391 ( 2.705 2.705 0.000) 3.825 12.611 ( -0.396 -0.396 0.000) 0.560 12.620 ( -0.465 -0.465 0.000) 0.657 12.706 ( 0.116 0.116 0.000) 0.164 12.750 ( -1.429 -1.429 0.000) 2.021 13.625 ( 1.155 1.155 0.000) 1.634 13.858 ( -2.196 -2.196 0.000) 3.106 14.004 ( 3.396 3.396 0.000) 4.803 14.016 ( -1.367 -1.367 0.000) 1.933 14.045 ( -3.141 -3.141 0.000) 4.442 14.282 ( 5.523 5.523 0.000) 7.811 14.454 ( -0.842 -0.842 0.000) 1.191 14.853 ( -2.123 -2.123 0.000) 3.002 15.189 ( -2.290 -2.290 0.000) 3.239 15.211 ( -3.283 -3.283 0.000) 4.643 27.841 ( 0.253 0.253 0.000) 0.358 27.861 ( 0.888 0.888 0.000) 1.255 28.000 ( -0.378 -0.378 0.000) 0.535 28.077 ( -1.579 -1.579 0.000) 2.233 28.171 ( 2.597 2.597 0.000) 3.673 28.218 ( 1.503 1.503 0.000) 2.126 28.425 ( -1.295 -1.295 0.000) 1.831 28.507 ( -2.542 -2.542 0.000) 3.595 29.216 ( -0.246 -0.246 0.000) 0.348 29.224 ( -0.270 -0.270 0.000) 0.382 29.244 ( 0.186 0.186 0.000) 0.263 29.300 ( -0.545 -0.545 0.000) 0.770 29.389 ( 0.493 0.493 0.000) 0.698 29.401 ( 0.200 0.200 0.000) 0.283 29.478 ( 0.732 0.732 0.000) 1.035 29.546 ( -0.700 -0.700 0.000) 0.990 89.517 ( 0.031 0.031 0.000) 0.044 89.555 ( 1.714 1.714 0.000) 2.424 89.568 ( -0.495 -0.495 0.000) 0.700 89.572 ( 2.571 2.571 0.000) 3.636 89.787 ( -1.868 -1.868 0.000) 2.642 89.893 ( 1.115 1.115 0.000) 1.578 90.638 ( 0.401 0.401 0.000) 0.568 91.186 ( -5.040 -5.040 0.000) 7.128 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 9.856 -1.997 0.000) 10.056 0.555 ( 8.837 4.872 0.000) 10.092 0.673 ( 4.132 2.032 0.000) 4.605 0.680 ( 1.734 0.518 0.000) 1.810 0.711 ( 3.097 0.575 0.000) 3.150 0.831 ( -0.987 -4.149 0.000) 4.265 0.873 ( -3.284 -1.487 0.000) 3.605 0.895 ( -1.261 -1.352 0.000) 1.849 0.968 ( 0.706 4.021 0.000) 4.082 1.017 ( -5.809 -1.293 0.000) 5.951 1.038 ( -3.860 -1.386 0.000) 4.101 1.151 ( -1.730 2.479 0.000) 3.023 1.711 ( 1.054 0.441 0.000) 1.143 1.785 ( -2.417 -0.617 0.000) 2.495 1.805 ( 2.258 2.086 0.000) 3.074 1.853 ( 4.301 1.732 0.000) 4.637 1.908 ( -1.983 0.171 0.000) 1.990 1.976 ( -0.688 0.187 0.000) 0.713 2.440 ( -0.560 -2.180 0.000) 2.251 2.471 ( -2.130 -2.236 0.000) 3.088 2.546 ( 0.503 1.382 0.000) 1.470 2.579 ( 1.957 -2.246 0.000) 2.979 2.592 ( -0.532 0.186 0.000) 0.563 2.686 ( 0.214 -0.604 0.000) 0.641 2.699 ( -0.651 -1.104 0.000) 1.281 2.754 ( -2.449 -1.627 0.000) 2.940 2.784 ( 1.411 0.466 0.000) 1.486 2.875 ( -0.753 0.997 0.000) 1.249 3.763 ( 0.338 -0.924 0.000) 0.984 3.792 ( 1.010 -0.185 0.000) 1.027 3.809 ( -1.396 -0.712 0.000) 1.566 3.847 ( -1.454 -0.304 0.000) 1.485 3.883 ( 2.222 1.683 0.000) 2.788 3.937 ( 0.034 1.104 0.000) 1.104 4.507 ( 2.509 0.808 0.000) 2.636 4.623 ( -2.471 -0.841 0.000) 2.610 5.503 ( -1.801 -0.678 0.000) 1.924 5.521 ( -2.799 -1.133 0.000) 3.019 5.524 ( -0.782 -0.261 0.000) 0.824 5.577 ( -2.509 0.544 0.000) 2.568 5.632 ( 1.328 -3.535 0.000) 3.776 5.687 ( -0.786 -1.827 0.000) 1.989 6.278 ( 0.305 0.056 0.000) 0.310 6.293 ( -0.186 0.606 0.000) 0.634 6.470 ( 7.447 2.301 0.000) 7.794 6.549 ( 11.156 6.380 0.000) 12.852 6.837 ( -8.262 -2.428 0.000) 8.611 7.081 ( -11.423 9.307 0.000) 14.735 7.782 ( 9.328 -7.152 0.000) 11.754 7.935 ( 0.554 2.715 0.000) 2.771 8.069 ( 1.064 0.178 0.000) 1.078 8.101 ( 2.072 0.719 0.000) 2.193 8.135 ( -0.024 0.279 0.000) 0.280 8.199 ( 0.439 0.376 0.000) 0.578 8.233 ( -0.132 -1.154 0.000) 1.161 8.336 ( 1.101 0.640 0.000) 1.273 8.401 ( -1.224 2.767 0.000) 3.025 8.450 ( -5.329 -2.874 0.000) 6.055 8.611 ( 1.371 -6.918 0.000) 7.053 8.771 ( -9.931 -12.240 0.000) 15.762 10.088 ( 2.343 2.760 0.000) 3.620 10.182 ( -1.208 3.594 0.000) 3.791 10.300 ( 6.561 1.087 0.000) 6.650 10.482 ( 4.177 8.100 0.000) 9.114 10.579 ( -4.422 4.114 0.000) 6.040 10.700 ( -2.737 -0.332 0.000) 2.757 10.950 ( 10.393 2.496 0.000) 10.689 11.317 ( -5.796 -1.787 0.000) 6.066 12.417 ( 3.586 0.654 0.000) 3.645 12.459 ( 3.561 1.716 0.000) 3.953 12.578 ( -2.423 0.707 0.000) 2.524 12.607 ( -1.579 -0.478 0.000) 1.650 12.711 ( 0.245 -0.501 0.000) 0.558 12.721 ( -0.910 -1.293 0.000) 1.581 13.657 ( 2.107 0.814 0.000) 2.259 13.795 ( -3.704 -1.713 0.000) 4.082 13.977 ( -1.283 -0.077 0.000) 1.286 13.992 ( -1.976 -2.390 0.000) 3.102 14.088 ( 4.377 3.271 0.000) 5.464 14.298 ( -3.909 7.432 0.000) 8.398 14.520 ( 6.964 -2.355 0.000) 7.352 14.797 ( -4.075 -2.250 0.000) 4.655 15.145 ( -1.915 -4.076 0.000) 4.503 15.154 ( -1.512 -4.056 0.000) 4.329 27.854 ( 0.937 0.307 0.000) 0.986 27.877 ( 0.462 1.110 0.000) 1.202 27.996 ( -0.098 0.588 0.000) 0.596 28.038 ( -1.857 -0.023 0.000) 1.857 28.221 ( 3.077 1.694 0.000) 3.512 28.283 ( 3.724 -1.104 0.000) 3.884 28.380 ( -3.040 -0.681 0.000) 3.115 28.438 ( -3.701 -2.400 0.000) 4.411 29.213 ( 0.045 0.102 0.000) 0.112 29.222 ( -0.060 0.090 0.000) 0.109 29.245 ( 0.139 0.340 0.000) 0.368 29.281 ( -1.156 0.051 0.000) 1.157 29.404 ( 0.783 -0.537 0.000) 0.949 29.411 ( 0.486 -0.452 0.000) 0.664 29.492 ( 0.645 0.616 0.000) 0.892 29.528 ( -1.029 -0.411 0.000) 1.108 89.522 ( 0.492 -0.529 0.000) 0.723 89.554 ( -0.815 -0.710 0.000) 1.081 89.602 ( 2.707 1.312 0.000) 3.008 89.651 ( 4.725 3.503 0.000) 5.882 89.733 ( -3.080 -0.641 0.000) 3.146 89.859 ( -3.800 5.262 0.000) 6.490 90.714 ( 6.189 -5.173 0.000) 8.066 91.046 ( -8.010 -5.850 0.000) 9.919 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -7.357 -4.134 0.000) 8.439 0.609 ( 7.357 -4.134 0.000) 8.439 0.687 ( -2.601 2.291 0.000) 3.466 0.687 ( 2.601 2.291 0.000) 3.466 0.787 ( -3.960 -0.502 0.000) 3.992 0.787 ( 3.960 -0.502 0.000) 3.992 0.888 ( -1.991 -1.656 0.000) 2.589 0.888 ( 1.991 -1.656 0.000) 2.589 0.922 ( -1.475 -1.025 0.000) 1.796 0.922 ( 1.475 -1.025 0.000) 1.796 1.077 ( -4.797 5.370 0.000) 7.201 1.077 ( 4.797 5.370 0.000) 7.201 1.739 ( -1.701 0.056 0.000) 1.702 1.739 ( 1.701 0.056 0.000) 1.702 1.858 ( -2.514 1.430 0.000) 2.892 1.858 ( 2.514 1.430 0.000) 2.892 1.938 ( -3.100 0.903 0.000) 3.229 1.938 ( 3.100 0.903 0.000) 3.229 2.438 ( -0.721 -2.667 0.000) 2.763 2.438 ( 0.721 -2.667 0.000) 2.763 2.561 ( -1.112 1.036 0.000) 1.520 2.561 ( 1.112 1.036 0.000) 1.520 2.661 ( -4.175 -3.903 0.000) 5.716 2.661 ( 4.175 -3.903 0.000) 5.716 2.693 ( -0.165 -1.416 0.000) 1.426 2.693 ( 0.165 -1.416 0.000) 1.426 2.841 ( -2.431 2.602 0.000) 3.561 2.841 ( 2.431 2.602 0.000) 3.561 3.780 ( -1.217 -0.992 0.000) 1.570 3.780 ( 1.217 -0.992 0.000) 1.570 3.817 ( -1.322 -0.281 0.000) 1.352 3.817 ( 1.322 -0.281 0.000) 1.352 3.922 ( -1.406 1.585 0.000) 2.119 3.922 ( 1.406 1.585 0.000) 2.119 4.565 ( -2.918 -0.047 0.000) 2.918 4.565 ( 2.918 -0.047 0.000) 2.918 5.484 ( -0.355 -0.703 0.000) 0.787 5.484 ( 0.355 -0.703 0.000) 0.787 5.532 ( -1.406 0.480 0.000) 1.486 5.532 ( 1.406 0.480 0.000) 1.486 5.663 ( -1.469 -3.109 0.000) 3.439 5.663 ( 1.469 -3.109 0.000) 3.439 6.286 ( -0.438 0.399 0.000) 0.592 6.286 ( 0.438 0.399 0.000) 0.592 6.649 ( -9.300 0.067 0.000) 9.300 6.649 ( 9.300 0.067 0.000) 9.300 6.812 ( -13.472 8.042 0.000) 15.690 6.812 ( 13.472 8.042 0.000) 15.690 7.922 ( -2.728 0.807 0.000) 2.845 7.922 ( 2.728 0.807 0.000) 2.845 8.117 ( -1.646 -0.827 0.000) 1.842 8.117 ( 1.646 -0.827 0.000) 1.842 8.170 ( -3.830 -2.438 0.000) 4.540 8.170 ( 3.830 -2.438 0.000) 4.540 8.283 ( -6.646 -1.547 0.000) 6.824 8.283 ( 6.646 -1.547 0.000) 6.824 8.366 ( -1.789 1.601 0.000) 2.401 8.366 ( 1.789 1.601 0.000) 2.401 8.653 ( -2.819 -9.415 0.000) 9.828 8.653 ( 2.819 -9.415 0.000) 9.828 10.141 ( -2.495 3.489 0.000) 4.290 10.141 ( 2.495 3.489 0.000) 4.290 10.438 ( -6.276 2.333 0.000) 6.696 10.438 ( 6.276 2.333 0.000) 6.696 10.608 ( -5.124 5.329 0.000) 7.393 10.608 ( 5.124 5.329 0.000) 7.393 11.163 ( -9.045 -0.222 0.000) 9.048 11.163 ( 9.045 -0.222 0.000) 9.048 12.493 ( -2.716 0.769 0.000) 2.823 12.493 ( 2.716 0.769 0.000) 2.823 12.554 ( -2.464 0.405 0.000) 2.497 12.554 ( 2.464 0.405 0.000) 2.497 12.714 ( -0.085 -1.045 0.000) 1.048 12.714 ( 0.085 -1.045 0.000) 1.048 13.716 ( -3.541 -0.475 0.000) 3.573 13.716 ( 3.541 -0.475 0.000) 3.573 13.967 ( -0.369 -1.392 0.000) 1.440 13.967 ( 0.369 -1.392 0.000) 1.440 14.192 ( -5.427 4.680 0.000) 7.166 14.192 ( 5.427 4.680 0.000) 7.166 14.675 ( -7.205 -1.022 0.000) 7.277 14.675 ( 7.205 -1.022 0.000) 7.277 15.133 ( -0.511 -4.451 0.000) 4.480 15.133 ( 0.511 -4.451 0.000) 4.480 27.874 ( -0.725 0.707 0.000) 1.013 27.874 ( 0.725 0.707 0.000) 1.013 28.006 ( -1.124 0.879 0.000) 1.427 28.006 ( 1.124 0.879 0.000) 1.427 28.300 ( -4.132 -0.078 0.000) 4.133 28.300 ( 4.132 -0.078 0.000) 4.133 28.362 ( -3.579 -1.741 0.000) 3.979 28.362 ( 3.579 -1.741 0.000) 3.979 29.217 ( -0.334 0.337 0.000) 0.475 29.217 ( 0.334 0.337 0.000) 0.475 29.257 ( -0.975 0.207 0.000) 0.996 29.257 ( 0.975 0.207 0.000) 0.996 29.415 ( -0.176 -0.760 0.000) 0.780 29.415 ( 0.176 -0.760 0.000) 0.780 29.507 ( -0.847 0.109 0.000) 0.854 29.507 ( 0.847 0.109 0.000) 0.854 89.536 ( -0.799 -0.800 0.000) 1.130 89.536 ( 0.799 -0.800 0.000) 1.131 89.665 ( -3.205 0.506 0.000) 3.245 89.665 ( 3.205 0.506 0.000) 3.245 89.759 ( -5.297 4.895 0.000) 7.213 89.759 ( 5.297 4.895 0.000) 7.213 90.870 ( -8.389 -6.336 0.000) 10.512 90.870 ( 8.389 -6.336 0.000) 10.512 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 4.641 4.641 0.000) 6.563 0.670 ( 4.781 4.781 0.000) 6.761 0.689 ( -2.277 -2.277 0.000) 3.220 0.693 ( 0.583 0.583 0.000) 0.824 0.720 ( 2.042 2.042 0.000) 2.888 0.775 ( 0.584 0.584 0.000) 0.826 0.828 ( -2.892 -2.892 0.000) 4.090 0.877 ( -0.247 -0.247 0.000) 0.349 0.944 ( -5.109 -5.109 0.000) 7.225 0.974 ( -2.939 -2.939 0.000) 4.157 1.093 ( 5.704 5.704 0.000) 8.067 1.201 ( 1.210 1.210 0.000) 1.711 1.723 ( 0.625 0.625 0.000) 0.883 1.764 ( -1.241 -1.241 0.000) 1.755 1.852 ( 2.069 2.069 0.000) 2.926 1.906 ( -0.412 -0.412 0.000) 0.583 1.907 ( 3.152 3.152 0.000) 4.458 1.981 ( 0.076 0.076 0.000) 0.107 2.400 ( -1.576 -1.576 0.000) 2.229 2.419 ( -2.486 -2.486 0.000) 3.516 2.542 ( 0.082 0.082 0.000) 0.115 2.562 ( -0.454 -0.454 0.000) 0.641 2.580 ( -1.503 -1.503 0.000) 2.126 2.662 ( -3.811 -3.811 0.000) 5.389 2.678 ( 0.315 0.315 0.000) 0.446 2.695 ( -0.601 -0.601 0.000) 0.850 2.841 ( 2.730 2.730 0.000) 3.860 2.890 ( 0.276 0.276 0.000) 0.391 3.755 ( 0.133 0.133 0.000) 0.188 3.791 ( -1.054 -1.054 0.000) 1.490 3.793 ( 0.392 0.392 0.000) 0.555 3.830 ( -0.957 -0.957 0.000) 1.354 3.923 ( 1.877 1.877 0.000) 2.654 3.956 ( 0.526 0.526 0.000) 0.744 4.531 ( 1.406 1.406 0.000) 1.989 4.598 ( -1.504 -1.504 0.000) 2.127 5.487 ( -1.036 -1.036 0.000) 1.465 5.503 ( -0.587 -0.587 0.000) 0.830 5.508 ( -0.766 -0.766 0.000) 1.083 5.567 ( -1.452 -1.452 0.000) 2.054 5.580 ( -0.716 -0.716 0.000) 1.012 5.639 ( -2.362 -2.362 0.000) 3.341 6.286 ( 0.629 0.629 0.000) 0.890 6.304 ( 0.272 0.272 0.000) 0.385 6.535 ( 4.112 4.112 0.000) 5.815 6.751 ( 12.467 12.467 0.000) 17.630 6.757 ( -5.056 -5.056 0.000) 7.151 7.240 ( 0.327 0.327 0.000) 0.462 7.640 ( -0.673 -0.673 0.000) 0.952 7.971 ( -0.504 -0.504 0.000) 0.713 8.102 ( 1.506 1.506 0.000) 2.130 8.106 ( -0.376 -0.376 0.000) 0.532 8.137 ( 0.121 0.121 0.000) 0.172 8.189 ( -2.661 -2.661 0.000) 3.764 8.213 ( 0.716 0.716 0.000) 1.012 8.351 ( 1.171 1.171 0.000) 1.657 8.352 ( -6.259 -6.259 0.000) 8.852 8.446 ( 0.511 0.511 0.000) 0.723 8.523 ( -1.759 -1.759 0.000) 2.487 8.530 ( -7.275 -7.275 0.000) 10.289 10.158 ( 3.670 3.670 0.000) 5.190 10.264 ( 1.454 1.454 0.000) 2.057 10.320 ( 3.308 3.308 0.000) 4.678 10.549 ( -4.275 -4.275 0.000) 6.046 10.652 ( 6.146 6.146 0.000) 8.692 10.751 ( 2.178 2.178 0.000) 3.080 11.030 ( 5.499 5.499 0.000) 7.777 11.260 ( -3.714 -3.714 0.000) 5.252 12.455 ( 2.936 2.936 0.000) 4.152 12.502 ( 2.347 2.347 0.000) 3.320 12.586 ( -1.080 -1.080 0.000) 1.527 12.587 ( -0.782 -0.782 0.000) 1.106 12.688 ( -1.383 -1.383 0.000) 1.956 12.696 ( -0.840 -0.840 0.000) 1.188 13.674 ( 0.969 0.969 0.000) 1.371 13.750 ( -2.412 -2.412 0.000) 3.411 13.954 ( -0.472 -0.472 0.000) 0.668 13.985 ( -0.147 -0.147 0.000) 0.208 14.155 ( 3.128 3.128 0.000) 4.423 14.356 ( -3.806 -3.806 0.000) 5.383 14.539 ( 6.028 6.028 0.000) 8.525 14.750 ( -2.345 -2.345 0.000) 3.317 15.065 ( -3.070 -3.070 0.000) 4.341 15.076 ( -2.808 -2.808 0.000) 3.971 27.869 ( 1.015 1.015 0.000) 1.435 27.896 ( 0.487 0.487 0.000) 0.688 28.015 ( 0.919 0.919 0.000) 1.300 28.033 ( -0.238 -0.238 0.000) 0.336 28.261 ( 1.456 1.456 0.000) 2.059 28.275 ( 1.152 1.152 0.000) 1.629 28.354 ( -1.921 -1.921 0.000) 2.716 28.374 ( -3.314 -3.314 0.000) 4.686 29.218 ( 0.421 0.421 0.000) 0.596 29.228 ( 0.418 0.418 0.000) 0.591 29.249 ( 0.062 0.062 0.000) 0.088 29.276 ( -0.616 -0.616 0.000) 0.871 29.397 ( -0.020 -0.020 0.000) 0.028 29.404 ( -0.197 -0.197 0.000) 0.279 29.502 ( 0.299 0.299 0.000) 0.423 29.517 ( -0.547 -0.547 0.000) 0.774 89.515 ( -0.115 -0.115 0.000) 0.163 89.535 ( -0.935 -0.935 0.000) 1.323 89.635 ( 1.745 1.745 0.000) 2.468 89.709 ( -1.533 -1.533 0.000) 2.168 89.755 ( 6.071 6.071 0.000) 8.585 89.936 ( 0.774 0.774 0.000) 1.095 90.642 ( -0.255 -0.255 0.000) 0.361 90.888 ( -8.612 -8.612 0.000) 12.180 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -6.220 1.302 0.000) 6.355 0.575 ( 6.220 1.302 0.000) 6.355 0.739 ( -0.553 1.403 0.000) 1.508 0.739 ( 0.553 1.403 0.000) 1.508 0.755 ( -2.670 -2.379 0.000) 3.577 0.755 ( 2.670 -2.379 0.000) 3.577 0.837 ( -4.138 -2.105 0.000) 4.642 0.837 ( 4.138 -2.105 0.000) 4.642 0.906 ( -2.932 -0.254 0.000) 2.943 0.906 ( 2.932 -0.254 0.000) 2.943 1.186 ( -2.762 4.101 0.000) 4.944 1.186 ( 2.762 4.101 0.000) 4.944 1.739 ( -1.026 0.010 0.000) 1.026 1.739 ( 1.026 0.010 0.000) 1.026 1.888 ( -1.331 1.149 0.000) 1.758 1.888 ( 1.331 1.149 0.000) 1.758 1.965 ( -1.898 1.487 0.000) 2.411 1.965 ( 1.898 1.487 0.000) 2.411 2.385 ( -0.447 -2.239 0.000) 2.283 2.385 ( 0.447 -2.239 0.000) 2.283 2.552 ( -0.701 -1.462 0.000) 1.621 2.552 ( 0.701 -1.462 0.000) 1.621 2.584 ( -2.965 -2.755 0.000) 4.047 2.584 ( 2.965 -2.755 0.000) 4.047 2.689 ( -0.429 0.570 0.000) 0.714 2.689 ( 0.429 0.570 0.000) 0.714 2.882 ( -1.127 1.274 0.000) 1.701 2.882 ( 1.127 1.274 0.000) 1.701 3.767 ( -0.980 -0.228 0.000) 1.007 3.767 ( 0.980 -0.228 0.000) 1.007 3.810 ( -0.996 -0.371 0.000) 1.063 3.810 ( 0.996 -0.371 0.000) 1.063 3.953 ( -0.854 1.166 0.000) 1.445 3.953 ( 0.854 1.166 0.000) 1.445 4.564 ( -1.684 -0.093 0.000) 1.687 4.564 ( 1.684 -0.093 0.000) 1.687 5.479 ( -0.611 0.342 0.000) 0.700 5.479 ( 0.611 0.342 0.000) 0.700 5.528 ( -1.810 -0.949 0.000) 2.044 5.528 ( 1.810 -0.949 0.000) 2.044 5.596 ( -1.683 -2.729 0.000) 3.206 5.596 ( 1.683 -2.729 0.000) 3.206 6.300 ( -0.605 0.823 0.000) 1.021 6.300 ( 0.605 0.823 0.000) 1.021 6.640 ( -5.747 -0.702 0.000) 5.790 6.640 ( 5.747 -0.702 0.000) 5.790 7.041 ( -14.322 12.939 0.000) 19.301 7.041 ( 14.322 12.939 0.000) 19.301 7.822 ( -12.541 -11.653 0.000) 17.120 7.822 ( 12.541 -11.653 0.000) 17.120 8.099 ( -1.021 1.454 0.000) 1.776 8.099 ( 1.021 1.454 0.000) 1.776 8.153 ( -0.816 -0.019 0.000) 0.816 8.153 ( 0.816 -0.019 0.000) 0.816 8.252 ( -3.035 -1.227 0.000) 3.274 8.252 ( 3.035 -1.227 0.000) 3.274 8.395 ( -3.006 1.107 0.000) 3.203 8.395 ( 3.006 1.107 0.000) 3.203 8.501 ( -0.952 -4.397 0.000) 4.499 8.501 ( 0.952 -4.397 0.000) 4.499 10.231 ( -3.062 4.636 0.000) 5.556 10.231 ( 3.062 4.636 0.000) 5.556 10.436 ( -6.081 -1.880 0.000) 6.365 10.436 ( 6.081 -1.880 0.000) 6.365 10.743 ( -2.580 5.704 0.000) 6.260 10.743 ( 2.580 5.704 0.000) 6.260 11.159 ( -5.966 -0.080 0.000) 5.967 11.159 ( 5.966 -0.080 0.000) 5.967 12.524 ( -2.744 2.117 0.000) 3.466 12.524 ( 2.744 2.117 0.000) 3.466 12.561 ( -1.509 0.215 0.000) 1.524 12.561 ( 1.509 0.215 0.000) 1.524 12.680 ( -0.486 -2.086 0.000) 2.142 12.680 ( 0.486 -2.086 0.000) 2.142 13.703 ( -1.894 -0.677 0.000) 2.011 13.703 ( 1.894 -0.677 0.000) 2.011 13.966 ( -1.237 1.121 0.000) 1.669 13.966 ( 1.237 1.121 0.000) 1.669 14.243 ( -5.450 -0.247 0.000) 5.455 14.243 ( 5.450 -0.247 0.000) 5.455 14.673 ( -5.472 1.140 0.000) 5.590 14.673 ( 5.472 1.140 0.000) 5.590 15.039 ( -0.595 -3.785 0.000) 3.832 15.039 ( 0.595 -3.785 0.000) 3.832 27.891 ( -0.897 0.759 0.000) 1.175 27.891 ( 0.897 0.759 0.000) 1.175 28.029 ( -0.413 1.173 0.000) 1.243 28.029 ( 0.413 1.173 0.000) 1.243 28.297 ( -2.567 -0.248 0.000) 2.579 28.297 ( 2.567 -0.248 0.000) 2.579 28.320 ( -2.194 -1.897 0.000) 2.900 28.320 ( 2.194 -1.897 0.000) 2.900 29.228 ( -0.460 0.717 0.000) 0.852 29.228 ( 0.460 0.717 0.000) 0.852 29.258 ( -0.861 -0.212 0.000) 0.886 29.258 ( 0.861 -0.212 0.000) 0.886 29.400 ( -0.233 -0.517 0.000) 0.567 29.400 ( 0.233 -0.517 0.000) 0.567 29.507 ( -0.322 -0.082 0.000) 0.332 29.507 ( 0.322 -0.082 0.000) 0.332 89.519 ( -0.530 -0.696 0.000) 0.874 89.519 ( 0.530 -0.696 0.000) 0.874 89.673 ( -1.827 0.244 0.000) 1.843 89.673 ( 1.827 0.244 0.000) 1.843 89.881 ( -5.274 5.792 0.000) 7.834 89.881 ( 5.274 5.792 0.000) 7.834 90.718 ( -6.855 -7.089 0.000) 9.861 90.718 ( 6.855 -7.089 0.000) 9.861 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.000 -0.000 0.000) 0.000 0.630 ( 0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 5.499 ( -0.000 -0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 5.565 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.311 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.619 ( 0.000 0.000 0.000) 0.000 7.619 ( 0.000 0.000 0.000) 0.000 8.138 ( 0.000 0.000 0.000) 0.000 8.138 ( 0.000 0.000 0.000) 0.000 8.141 ( -0.000 -0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.236 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 10.298 ( 0.000 0.000 0.000) 0.000 10.298 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.398 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 10.805 ( 0.000 0.000 0.000) 0.000 11.159 ( 0.000 0.000 0.000) 0.000 11.159 ( 0.000 0.000 0.000) 0.000 12.557 ( 0.000 0.000 0.000) 0.000 12.557 ( 0.000 0.000 0.000) 0.000 12.564 ( 0.000 0.000 0.000) 0.000 12.564 ( 0.000 0.000 0.000) 0.000 12.647 ( 0.000 0.000 0.000) 0.000 12.647 ( 0.000 0.000 0.000) 0.000 13.695 ( 0.000 0.000 0.000) 0.000 13.695 ( 0.000 0.000 0.000) 0.000 13.987 ( 0.000 0.000 0.000) 0.000 13.987 ( 0.000 0.000 0.000) 0.000 14.224 ( 0.000 0.000 0.000) 0.000 14.224 ( 0.000 0.000 0.000) 0.000 14.695 ( 0.000 0.000 0.000) 0.000 14.695 ( 0.000 0.000 0.000) 0.000 14.996 ( 0.000 0.000 0.000) 0.000 14.996 ( 0.000 0.000 0.000) 0.000 27.900 ( 0.000 0.000 0.000) 0.000 27.900 ( 0.000 0.000 0.000) 0.000 28.044 ( 0.000 0.000 0.000) 0.000 28.044 ( 0.000 0.000 0.000) 0.000 28.289 ( 0.000 0.000 0.000) 0.000 28.289 ( 0.000 0.000 0.000) 0.000 28.302 ( 0.000 0.000 0.000) 0.000 28.302 ( 0.000 0.000 0.000) 0.000 29.242 ( 0.000 0.000 0.000) 0.000 29.242 ( 0.000 0.000 0.000) 0.000 29.250 ( 0.000 0.000 0.000) 0.000 29.250 ( 0.000 0.000 0.000) 0.000 29.395 ( 0.000 0.000 0.000) 0.000 29.395 ( 0.000 0.000 0.000) 0.000 29.506 ( 0.000 0.000 0.000) 0.000 29.506 ( 0.000 0.000 0.000) 0.000 89.511 ( 0.000 0.000 0.000) 0.000 89.511 ( 0.000 0.000 0.000) 0.000 89.675 ( 0.000 0.000 0.000) 0.000 89.675 ( 0.000 0.000 0.000) 0.000 89.952 ( 0.000 0.000 0.000) 0.000 89.952 ( 0.000 0.000 0.000) 0.000 90.632 ( 0.000 0.000 0.000) 0.000 90.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 0.000 0.000 11.704) 11.704 0.262 ( 0.000 0.000 11.704) 11.704 0.540 ( 0.000 0.000 23.192) 23.192 0.625 ( 0.000 0.000 1.221) 1.221 0.625 ( 0.000 0.000 1.221) 1.221 0.951 ( 0.000 0.000 1.190) 1.190 0.951 ( 0.000 0.000 1.190) 1.190 1.015 ( 0.000 0.000 1.011) 1.011 1.083 ( 0.000 0.000 -3.228) 3.228 1.083 ( 0.000 0.000 -3.228) 3.228 1.087 ( 0.000 0.000 -1.073) 1.073 1.251 ( 0.000 0.000 0.954) 0.954 1.706 ( 0.000 0.000 2.834) 2.834 1.711 ( 0.000 0.000 0.493) 0.493 1.711 ( 0.000 0.000 0.493) 0.493 1.899 ( 0.000 0.000 -1.444) 1.444 1.922 ( 0.000 0.000 -4.068) 4.068 1.922 ( 0.000 0.000 -4.068) 4.068 2.399 ( 0.000 0.000 -4.105) 4.105 2.523 ( 0.000 0.000 0.171) 0.171 2.531 ( 0.000 0.000 0.013) 0.013 2.544 ( 0.000 0.000 -7.323) 7.323 2.567 ( 0.000 0.000 3.527) 3.527 2.567 ( 0.000 0.000 3.527) 3.527 2.789 ( 0.000 0.000 0.159) 0.159 2.851 ( 0.000 0.000 -1.130) 1.130 2.851 ( 0.000 0.000 -1.130) 1.130 2.868 ( 0.000 0.000 -1.081) 1.081 3.803 ( 0.000 0.000 3.129) 3.129 3.803 ( 0.000 0.000 1.650) 1.650 3.803 ( 0.000 0.000 1.650) 1.650 3.861 ( 0.000 0.000 0.674) 0.674 3.900 ( 0.000 0.000 -0.715) 0.715 3.900 ( 0.000 0.000 -0.715) 0.715 4.446 ( 0.000 0.000 1.178) 1.178 4.662 ( 0.000 0.000 -2.792) 2.792 5.618 ( 0.000 0.000 1.329) 1.329 5.618 ( 0.000 0.000 1.329) 1.329 5.628 ( 0.000 0.000 2.951) 2.951 5.644 ( 0.000 0.000 3.015) 3.015 5.684 ( 0.000 0.000 -0.176) 0.176 5.684 ( 0.000 0.000 -0.176) 0.176 6.241 ( 0.000 0.000 -0.269) 0.269 6.279 ( 0.000 0.000 -1.261) 1.261 6.344 ( 0.000 0.000 7.173) 7.173 6.344 ( 0.000 0.000 7.173) 7.173 7.125 ( 0.000 0.000 -7.540) 7.540 7.125 ( 0.000 0.000 -7.540) 7.540 7.751 ( 0.000 0.000 6.668) 6.668 7.886 ( 0.000 0.000 0.831) 0.831 7.886 ( 0.000 0.000 0.831) 0.831 8.080 ( 0.000 0.000 -0.285) 0.285 8.080 ( 0.000 0.000 -0.285) 0.285 8.115 ( 0.000 0.000 -0.230) 0.230 8.212 ( 0.000 0.000 -1.623) 1.623 8.308 ( 0.000 0.000 -1.344) 1.344 8.370 ( 0.000 0.000 1.276) 1.276 8.534 ( 0.000 0.000 0.632) 0.632 8.731 ( 0.000 0.000 2.200) 2.200 9.200 ( 0.000 0.000 -8.583) 8.583 10.057 ( 0.000 0.000 -1.666) 1.666 10.067 ( 0.000 0.000 1.515) 1.515 10.067 ( 0.000 0.000 1.515) 1.515 10.329 ( 0.000 0.000 -4.993) 4.993 10.481 ( 0.000 0.000 -1.436) 1.436 10.481 ( 0.000 0.000 -1.436) 1.436 10.992 ( 0.000 0.000 9.835) 9.835 11.454 ( 0.000 0.000 -1.963) 1.963 12.339 ( 0.000 0.000 1.364) 1.364 12.339 ( 0.000 0.000 1.364) 1.364 12.601 ( 0.000 0.000 -1.734) 1.734 12.601 ( 0.000 0.000 -1.734) 1.734 12.708 ( 0.000 0.000 0.563) 0.563 12.773 ( 0.000 0.000 -0.932) 0.932 13.934 ( 0.000 0.000 1.761) 1.761 13.934 ( 0.000 0.000 1.761) 1.761 13.942 ( 0.000 0.000 2.112) 2.112 14.071 ( 0.000 0.000 -0.727) 0.727 14.112 ( 0.000 0.000 -1.665) 1.665 14.112 ( 0.000 0.000 -1.665) 1.665 14.499 ( 0.000 0.000 3.567) 3.567 14.856 ( 0.000 0.000 -3.897) 3.897 15.273 ( 0.000 0.000 -0.639) 0.639 15.278 ( 0.000 0.000 -0.765) 0.765 27.842 ( 0.000 0.000 0.191) 0.191 27.842 ( 0.000 0.000 0.191) 0.191 28.032 ( 0.000 0.000 0.270) 0.270 28.087 ( 0.000 0.000 -0.223) 0.223 28.087 ( 0.000 0.000 -0.223) 0.223 28.122 ( 0.000 0.000 -1.827) 1.827 28.510 ( 0.000 0.000 1.343) 1.343 28.563 ( 0.000 0.000 0.017) 0.017 29.240 ( 0.000 0.000 1.262) 1.262 29.252 ( 0.000 0.000 1.330) 1.330 29.252 ( 0.000 0.000 1.330) 1.330 29.357 ( 0.000 0.000 -1.198) 1.198 29.383 ( 0.000 0.000 -1.211) 1.211 29.383 ( 0.000 0.000 -1.211) 1.211 29.392 ( 0.000 0.000 1.568) 1.568 29.544 ( 0.000 0.000 -1.614) 1.614 89.527 ( 0.000 0.000 0.227) 0.227 89.551 ( 0.000 0.000 3.127) 3.127 89.551 ( 0.000 0.000 3.127) 3.127 89.569 ( 0.000 0.000 -0.712) 0.712 89.833 ( 0.000 0.000 -2.802) 2.802 89.833 ( 0.000 0.000 -2.802) 2.802 90.937 ( 0.000 0.000 3.414) 3.414 91.254 ( 0.000 0.000 -3.309) 3.309 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 6.546 0.000 7.926) 10.280 0.387 ( 9.290 0.000 7.316) 11.825 0.604 ( 5.340 0.000 15.068) 15.987 0.643 ( 1.635 0.000 1.029) 1.931 0.655 ( 3.100 0.000 4.822) 5.732 0.931 ( -1.782 0.000 0.708) 1.918 0.941 ( -1.066 0.000 0.924) 1.411 0.989 ( -2.184 0.000 1.047) 2.422 0.995 ( -4.521 0.000 -2.094) 4.982 1.060 ( -2.400 0.000 -2.112) 3.197 1.113 ( -1.244 0.000 -1.974) 2.333 1.234 ( -1.227 0.000 2.479) 2.766 1.688 ( -0.362 0.000 0.504) 0.620 1.739 ( 2.195 0.000 -0.074) 2.196 1.745 ( 1.945 0.000 1.373) 2.381 1.858 ( -2.415 0.000 -1.460) 2.821 1.917 ( -0.729 0.000 -2.786) 2.880 1.939 ( 0.943 0.000 -3.009) 3.154 2.407 ( 0.721 0.000 -4.324) 4.384 2.514 ( -0.928 0.000 -0.469) 1.039 2.517 ( -0.672 0.000 0.054) 0.674 2.533 ( -0.956 0.000 -6.627) 6.696 2.591 ( 1.808 0.000 2.754) 3.295 2.621 ( 4.005 0.000 2.530) 4.738 2.759 ( -2.350 0.000 -0.057) 2.351 2.782 ( -3.216 0.000 0.692) 3.290 2.847 ( -0.743 0.000 -0.139) 0.756 2.886 ( 0.179 0.000 -1.326) 1.338 3.792 ( -0.625 0.000 1.544) 1.666 3.798 ( -0.098 0.000 0.944) 0.949 3.819 ( 0.677 0.000 2.007) 2.118 3.871 ( 0.982 0.000 1.853) 2.098 3.886 ( -1.267 0.000 -0.375) 1.321 3.915 ( 1.063 0.000 -0.319) 1.110 4.460 ( 1.310 0.000 0.920) 1.600 4.648 ( -1.340 0.000 -2.593) 2.919 5.587 ( -2.457 0.000 1.793) 3.042 5.597 ( -1.685 0.000 2.545) 3.053 5.611 ( -1.649 0.000 2.296) 2.827 5.634 ( -2.149 0.000 0.758) 2.279 5.667 ( -0.362 0.000 -0.016) 0.362 5.694 ( 0.575 0.000 0.180) 0.602 6.256 ( 0.917 0.000 -0.613) 1.103 6.277 ( 0.148 0.000 -0.880) 0.893 6.378 ( 3.524 0.000 6.568) 7.454 6.408 ( 5.980 0.000 7.947) 9.945 7.069 ( -5.307 0.000 -6.434) 8.340 7.188 ( 0.049 0.000 2.993) 2.993 7.661 ( -0.016 0.000 -0.112) 0.113 7.891 ( 0.582 0.000 1.283) 1.408 8.029 ( 6.325 0.000 -4.470) 7.745 8.069 ( -0.644 0.000 -0.482) 0.805 8.076 ( 0.351 0.000 -0.333) 0.484 8.126 ( 0.906 0.000 -0.643) 1.111 8.217 ( 0.327 0.000 -1.453) 1.489 8.317 ( 0.573 0.000 -0.829) 1.008 8.372 ( 0.099 0.000 0.656) 0.663 8.536 ( -0.076 0.000 1.075) 1.077 8.681 ( -2.663 0.000 0.823) 2.787 9.043 ( -12.780 0.000 -9.987) 16.219 10.042 ( 0.275 0.000 0.231) 0.360 10.094 ( 1.438 0.000 -0.679) 1.590 10.153 ( 5.419 0.000 -0.307) 5.427 10.346 ( 2.323 0.000 1.383) 2.703 10.525 ( 2.466 0.000 -4.352) 5.002 10.628 ( 10.373 0.000 -1.800) 10.528 10.957 ( -3.080 0.000 9.678) 10.157 11.415 ( -3.535 0.000 -2.141) 4.133 12.363 ( 2.217 0.000 1.064) 2.459 12.371 ( 2.910 0.000 1.368) 3.216 12.590 ( -1.128 0.000 -1.742) 2.075 12.601 ( -0.094 0.000 -1.914) 1.916 12.711 ( 0.441 0.000 0.452) 0.632 12.758 ( -1.340 0.000 -0.705) 1.514 13.763 ( -7.018 0.000 6.650) 9.668 13.916 ( -2.622 0.000 2.096) 3.356 13.955 ( 1.824 0.000 1.732) 2.516 14.064 ( -1.093 0.000 0.645) 1.270 14.107 ( -0.342 0.000 -0.507) 0.611 14.194 ( 2.931 0.000 0.866) 3.056 14.505 ( 1.029 0.000 3.114) 3.280 14.845 ( -1.286 0.000 -3.968) 4.171 15.174 ( -5.302 0.000 -2.539) 5.879 15.241 ( -3.018 0.000 -1.371) 3.315 27.845 ( 0.391 0.000 0.182) 0.431 27.850 ( 0.713 0.000 0.314) 0.779 28.010 ( -1.546 0.000 -0.670) 1.684 28.071 ( -1.540 0.000 -0.313) 1.572 28.119 ( 2.377 0.000 -1.035) 2.593 28.189 ( 5.050 0.000 -1.279) 5.209 28.474 ( -2.699 0.000 2.049) 3.388 28.535 ( -2.513 0.000 0.039) 2.513 29.233 ( -0.459 0.000 1.252) 1.334 29.247 ( -0.378 0.000 1.328) 1.381 29.252 ( 0.018 0.000 1.309) 1.309 29.338 ( -1.931 0.000 1.784) 2.629 29.372 ( 1.156 0.000 -1.097) 1.594 29.394 ( 0.834 0.000 -0.811) 1.163 29.433 ( 1.529 0.000 -1.879) 2.422 29.536 ( -0.785 0.000 -1.616) 1.796 89.539 ( -0.487 0.000 1.218) 1.312 89.543 ( 1.277 0.000 -0.388) 1.335 89.563 ( 0.067 0.000 1.088) 1.090 89.588 ( 3.344 0.000 4.412) 5.536 89.814 ( -1.831 0.000 -2.544) 3.134 89.914 ( 3.333 0.000 1.506) 3.657 90.740 ( -8.504 0.000 6.099) 10.465 91.193 ( -5.590 0.000 -4.261) 7.029 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 8.637 0.000 2.582) 9.014 0.575 ( 8.115 0.000 4.582) 9.319 0.681 ( 1.591 0.000 0.674) 1.728 0.700 ( 3.571 0.000 1.097) 3.736 0.757 ( 4.043 0.000 6.607) 7.746 0.885 ( -3.084 0.000 0.771) 3.179 0.914 ( -0.378 0.000 0.650) 0.751 0.925 ( -1.729 0.000 0.662) 1.852 0.940 ( -2.039 0.000 1.128) 2.330 0.988 ( -3.535 0.000 0.285) 3.547 1.050 ( -3.254 0.000 1.415) 3.548 1.194 ( -3.135 0.000 3.977) 5.064 1.691 ( 0.592 0.000 -0.965) 1.132 1.751 ( -1.750 0.000 -2.392) 2.963 1.784 ( 1.935 0.000 0.305) 1.959 1.854 ( 1.865 0.000 -0.724) 2.001 1.890 ( -1.045 0.000 0.024) 1.046 1.954 ( 0.155 0.000 -1.499) 1.507 2.426 ( 1.000 0.000 -4.709) 4.814 2.486 ( -1.960 0.000 -3.148) 3.708 2.497 ( -0.922 0.000 -0.611) 1.107 2.510 ( -1.005 0.000 -3.091) 3.250 2.632 ( 2.088 0.000 0.703) 2.203 2.704 ( 0.894 0.000 0.079) 0.897 2.722 ( 1.694 0.000 1.378) 2.184 2.747 ( -0.038 0.000 0.632) 0.633 2.818 ( -1.916 0.000 0.641) 2.020 2.868 ( -1.987 0.000 -0.129) 1.991 3.782 ( -0.132 0.000 0.666) 0.679 3.799 ( -0.123 0.000 0.234) 0.264 3.830 ( 0.455 0.000 1.229) 1.311 3.856 ( -1.237 0.000 -0.129) 1.244 3.898 ( 1.416 0.000 2.805) 3.142 3.932 ( 0.291 0.000 0.706) 0.763 4.499 ( 2.347 0.000 0.121) 2.350 4.608 ( -2.399 0.000 -1.994) 3.119 5.534 ( -2.219 0.000 1.534) 2.697 5.550 ( -2.701 0.000 1.653) 3.167 5.571 ( -1.801 0.000 2.223) 2.861 5.577 ( -2.112 0.000 1.907) 2.845 5.675 ( 0.752 0.000 -0.671) 1.007 5.700 ( -0.059 0.000 -0.187) 0.197 6.267 ( 0.395 0.000 -0.571) 0.694 6.283 ( 0.054 0.000 0.106) 0.119 6.500 ( 8.002 0.000 3.929) 8.915 6.582 ( 10.353 0.000 9.638) 14.145 6.911 ( -9.434 0.000 -3.282) 9.989 7.063 ( -10.188 0.000 13.036) 16.545 7.776 ( 8.235 0.000 -7.954) 11.449 7.909 ( 0.860 0.000 1.292) 1.552 8.056 ( 0.505 0.000 -1.304) 1.398 8.098 ( 2.243 0.000 0.346) 2.269 8.120 ( 0.917 0.000 -1.634) 1.874 8.154 ( 2.239 0.000 -3.196) 3.902 8.223 ( 0.368 0.000 -1.223) 1.277 8.328 ( 0.514 0.000 0.441) 0.677 8.365 ( -1.056 0.000 -0.210) 1.077 8.519 ( -4.290 0.000 2.952) 5.207 8.622 ( -1.824 0.000 -6.733) 6.975 8.788 ( -8.866 0.000 -9.638) 13.095 10.064 ( 1.675 0.000 0.766) 1.842 10.115 ( 0.241 0.000 -0.945) 0.976 10.261 ( 4.978 0.000 -1.688) 5.257 10.393 ( 0.807 0.000 0.905) 1.212 10.564 ( 2.677 0.000 3.044) 4.054 10.781 ( -1.510 0.000 3.325) 3.652 10.949 ( 7.370 0.000 3.688) 8.241 11.312 ( -6.302 0.000 -2.179) 6.669 12.422 ( 3.110 0.000 0.277) 3.122 12.446 ( 3.771 0.000 0.953) 3.889 12.556 ( -1.902 0.000 -1.064) 2.179 12.590 ( -1.187 0.000 -1.577) 1.973 12.720 ( 0.139 0.000 -0.386) 0.410 12.732 ( -0.684 0.000 0.339) 0.763 13.698 ( 0.171 0.000 3.712) 3.716 13.839 ( -4.455 0.000 1.776) 4.796 14.002 ( 2.356 0.000 1.738) 2.928 14.045 ( -0.572 0.000 2.658) 2.719 14.105 ( 0.409 0.000 1.534) 1.588 14.199 ( -2.070 0.000 2.094) 2.944 14.562 ( 4.450 0.000 1.360) 4.653 14.788 ( -4.331 0.000 -3.154) 5.358 15.104 ( -1.232 0.000 -6.249) 6.370 15.174 ( -3.140 0.000 -3.367) 4.604 27.858 ( 0.760 0.000 0.274) 0.808 27.868 ( 0.878 0.000 0.681) 1.111 27.977 ( -1.071 0.000 -1.282) 1.670 28.028 ( -2.381 0.000 -0.583) 2.452 28.198 ( 4.819 0.000 -0.327) 4.830 28.291 ( 4.659 0.000 -0.485) 4.684 28.405 ( -4.080 0.000 1.284) 4.277 28.467 ( -3.805 0.000 0.193) 3.810 29.227 ( -0.093 0.000 1.288) 1.292 29.238 ( -0.490 0.000 1.359) 1.445 29.256 ( 0.423 0.000 1.308) 1.375 29.302 ( -1.617 0.000 1.605) 2.278 29.397 ( 1.124 0.000 -1.029) 1.524 29.410 ( 0.530 0.000 -0.723) 0.896 29.460 ( 1.208 0.000 -1.873) 2.229 29.514 ( -1.270 0.000 -1.616) 2.055 89.532 ( -0.029 0.000 0.433) 0.434 89.550 ( -0.492 0.000 0.613) 0.786 89.603 ( 3.328 0.000 -0.528) 3.370 89.681 ( 5.216 0.000 7.164) 8.862 89.759 ( -3.302 0.000 -1.942) 3.830 89.902 ( -3.764 0.000 9.726) 10.429 90.712 ( 4.374 0.000 -4.624) 6.365 91.040 ( -8.556 0.000 -6.122) 10.521 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -4.700 0.000 -0.888) 4.783 0.654 ( 4.700 0.000 -0.888) 4.783 0.712 ( -4.076 0.000 2.707) 4.893 0.712 ( 4.076 0.000 2.707) 4.893 0.813 ( -3.450 0.000 0.962) 3.581 0.813 ( 3.450 0.000 0.962) 3.581 0.899 ( -0.862 0.000 0.328) 0.922 0.899 ( 0.862 0.000 0.328) 0.922 0.932 ( -1.660 0.000 1.216) 2.058 0.932 ( 1.660 0.000 1.216) 2.058 1.095 ( -5.905 0.000 6.200) 8.562 1.095 ( 5.905 0.000 6.200) 8.562 1.712 ( -1.474 0.000 -1.875) 2.385 1.712 ( 1.474 0.000 -1.875) 2.385 1.829 ( -2.346 0.000 -1.139) 2.608 1.829 ( 2.346 0.000 -1.139) 2.608 1.932 ( -2.391 0.000 0.331) 2.413 1.932 ( 2.391 0.000 0.331) 2.413 2.448 ( -1.355 0.000 -4.254) 4.465 2.448 ( 1.355 0.000 -4.254) 4.465 2.492 ( -0.526 0.000 -1.446) 1.538 2.492 ( 0.526 0.000 -1.446) 1.538 2.673 ( -1.779 0.000 -1.112) 2.098 2.673 ( 1.779 0.000 -1.112) 2.098 2.770 ( -1.670 0.000 1.420) 2.192 2.770 ( 1.670 0.000 1.420) 2.192 2.808 ( -3.428 0.000 1.023) 3.578 2.808 ( 3.428 0.000 1.023) 3.578 3.788 ( -0.646 0.000 0.205) 0.678 3.788 ( 0.646 0.000 0.205) 0.678 3.839 ( -0.474 0.000 0.519) 0.703 3.839 ( 0.474 0.000 0.519) 0.703 3.924 ( -0.928 0.000 1.957) 2.166 3.924 ( 0.928 0.000 1.957) 2.166 4.553 ( -2.768 0.000 -1.008) 2.946 4.553 ( 2.768 0.000 -1.008) 2.946 5.512 ( -0.441 0.000 1.149) 1.231 5.512 ( 0.441 0.000 1.149) 1.231 5.552 ( -0.194 0.000 2.509) 2.517 5.552 ( 0.194 0.000 2.509) 2.517 5.691 ( -0.679 0.000 -0.712) 0.984 5.691 ( 0.679 0.000 -0.712) 0.984 6.277 ( -0.515 0.000 0.022) 0.516 6.277 ( 0.515 0.000 0.022) 0.516 6.696 ( -10.237 0.000 0.705) 10.261 6.696 ( 10.237 0.000 0.705) 10.261 6.823 ( -11.896 0.000 11.557) 16.585 6.823 ( 11.896 0.000 11.557) 16.585 7.899 ( -2.669 0.000 -1.425) 3.026 7.899 ( 2.669 0.000 -1.425) 3.026 8.100 ( -2.421 0.000 -3.529) 4.279 8.100 ( 2.421 0.000 -3.529) 4.279 8.157 ( -2.709 0.000 -0.633) 2.782 8.157 ( 2.709 0.000 -0.633) 2.782 8.289 ( -6.183 0.000 -2.815) 6.794 8.289 ( 6.183 0.000 -2.815) 6.794 8.368 ( -3.639 0.000 1.351) 3.882 8.368 ( 3.639 0.000 1.351) 3.882 8.668 ( -4.195 0.000 -6.899) 8.074 8.668 ( 4.195 0.000 -6.899) 8.074 10.100 ( -1.493 0.000 0.251) 1.514 10.100 ( 1.493 0.000 0.251) 1.514 10.356 ( -3.747 0.000 -2.018) 4.255 10.356 ( 3.747 0.000 -2.018) 4.255 10.667 ( -6.488 0.000 7.307) 9.772 10.667 ( 6.488 0.000 7.307) 9.772 11.150 ( -9.276 0.000 -1.281) 9.365 11.150 ( 9.276 0.000 -1.281) 9.365 12.479 ( -1.776 0.000 -0.603) 1.876 12.479 ( 1.776 0.000 -0.603) 1.876 12.549 ( -2.170 0.000 0.042) 2.170 12.549 ( 2.170 0.000 0.042) 2.170 12.724 ( -0.389 0.000 -0.071) 0.396 12.724 ( 0.389 0.000 -0.071) 0.396 13.746 ( -3.931 0.000 1.823) 4.333 13.746 ( 3.931 0.000 1.823) 4.333 14.035 ( -0.718 0.000 2.666) 2.761 14.035 ( 0.718 0.000 2.666) 2.761 14.139 ( -2.862 0.000 2.203) 3.612 14.139 ( 2.862 0.000 2.203) 3.612 14.675 ( -5.945 0.000 -1.110) 6.048 14.675 ( 5.945 0.000 -1.110) 6.048 15.117 ( -2.053 0.000 -5.625) 5.988 15.117 ( 2.053 0.000 -5.625) 5.988 27.873 ( -0.498 0.000 0.624) 0.798 27.873 ( 0.498 0.000 0.624) 0.798 27.982 ( -1.583 0.000 -1.120) 1.939 27.982 ( 1.583 0.000 -1.120) 1.939 28.305 ( -5.230 0.000 0.333) 5.240 28.305 ( 5.230 0.000 0.333) 5.240 28.383 ( -4.205 0.000 0.152) 4.208 28.383 ( 4.205 0.000 0.152) 4.208 29.229 ( -0.311 0.000 1.340) 1.376 29.229 ( 0.311 0.000 1.340) 1.376 29.272 ( -1.151 0.000 1.404) 1.815 29.272 ( 1.151 0.000 1.404) 1.815 29.413 ( -0.286 0.000 -0.925) 0.968 29.413 ( 0.286 0.000 -0.925) 0.968 29.486 ( -1.330 0.000 -1.674) 2.138 29.486 ( 1.330 0.000 -1.674) 2.138 89.538 ( -0.511 0.000 0.454) 0.683 89.538 ( 0.511 0.000 0.454) 0.683 89.681 ( -3.928 0.000 -1.212) 4.111 89.681 ( 3.928 0.000 -1.212) 4.111 89.797 ( -5.638 0.000 9.646) 11.173 89.797 ( 5.638 0.000 9.646) 11.173 90.857 ( -8.513 0.000 -7.157) 11.122 90.857 ( 8.513 0.000 -7.157) 11.122 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 3.194 3.194 7.557) 8.804 0.471 ( 5.629 5.629 4.770) 9.280 0.639 ( 2.351 2.351 4.602) 5.678 0.673 ( 1.890 1.890 1.310) 2.976 0.698 ( 4.968 4.968 11.408) 13.398 0.907 ( -3.811 -3.811 0.549) 5.417 0.920 ( -2.767 -2.767 -1.824) 4.318 0.927 ( -0.708 -0.708 1.135) 1.514 0.980 ( -0.769 -0.769 1.436) 1.801 1.083 ( -2.129 -2.129 -0.893) 3.140 1.113 ( 1.140 1.140 -2.905) 3.323 1.203 ( -2.429 -2.429 3.633) 5.000 1.691 ( 0.138 0.138 0.165) 0.256 1.748 ( 1.133 1.133 -1.308) 2.068 1.770 ( 1.658 1.658 0.885) 2.506 1.846 ( -0.807 -0.807 -0.587) 1.284 1.909 ( -0.437 -0.437 -2.302) 2.384 1.947 ( 0.401 0.401 -2.498) 2.562 2.406 ( -0.024 -0.024 -3.957) 3.957 2.499 ( -1.484 -1.484 -1.931) 2.852 2.518 ( -0.008 -0.008 -0.747) 0.747 2.536 ( -0.137 -0.137 -5.166) 5.169 2.583 ( 0.471 0.471 3.092) 3.163 2.667 ( 2.825 2.825 1.639) 4.318 2.749 ( -2.425 -2.425 0.564) 3.475 2.751 ( -0.523 -0.523 0.177) 0.760 2.841 ( -2.346 -2.346 0.436) 3.346 2.863 ( 0.257 0.257 -1.002) 1.066 3.774 ( -0.779 -0.779 0.868) 1.403 3.806 ( 0.498 0.498 1.918) 2.043 3.846 ( 1.510 1.510 1.246) 2.473 3.861 ( -0.556 -0.556 1.691) 1.865 3.888 ( -0.402 -0.402 0.730) 0.926 3.918 ( 0.710 0.710 -0.575) 1.157 4.472 ( 1.125 1.125 0.662) 1.723 4.636 ( -1.172 -1.172 -2.412) 2.927 5.569 ( -1.770 -1.770 2.035) 3.226 5.577 ( -1.381 -1.381 2.311) 3.026 5.599 ( -2.026 -2.026 1.265) 3.132 5.629 ( -0.866 -0.866 0.989) 1.574 5.634 ( -1.500 -1.500 0.640) 2.216 5.692 ( -0.368 -0.368 -0.369) 0.638 6.280 ( 0.282 0.282 -0.489) 0.631 6.304 ( 3.503 3.503 -1.371) 5.140 6.355 ( 0.350 0.350 6.853) 6.870 6.490 ( 6.149 6.149 8.373) 12.072 7.117 ( -4.298 -4.298 6.365) 8.802 7.128 ( 0.209 0.209 -8.019) 8.024 7.602 ( -1.487 -1.487 -1.443) 2.550 7.933 ( 1.948 1.948 1.512) 3.142 8.059 ( 1.447 1.447 -1.734) 2.682 8.069 ( 0.233 0.233 -0.165) 0.369 8.093 ( 2.691 2.691 -3.179) 4.959 8.131 ( 0.341 0.341 -1.126) 1.225 8.217 ( 0.014 0.014 -0.846) 0.846 8.321 ( 0.462 0.462 -0.161) 0.672 8.387 ( 1.008 1.008 -0.238) 1.445 8.530 ( -0.978 -0.978 1.786) 2.259 8.640 ( -2.601 -2.601 1.236) 3.881 8.902 ( -11.558 -11.558 -9.885) 19.102 10.054 ( 1.166 1.166 0.359) 1.688 10.147 ( 2.750 2.750 -2.317) 4.527 10.188 ( 3.866 3.866 1.773) 5.747 10.403 ( 4.353 4.353 -0.073) 6.156 10.621 ( 4.143 4.143 -1.561) 6.064 10.626 ( 2.992 2.992 -2.961) 5.165 10.940 ( -1.252 -1.252 8.700) 8.878 11.384 ( -2.927 -2.927 -2.271) 4.722 12.375 ( 1.513 1.513 1.265) 2.485 12.401 ( 2.413 2.413 0.830) 3.512 12.592 ( -0.290 -0.290 -1.608) 1.659 12.595 ( -0.321 -0.321 -1.900) 1.953 12.712 ( 0.156 0.156 0.417) 0.472 12.743 ( -1.208 -1.208 -0.534) 1.791 13.719 ( -2.309 -2.309 5.596) 6.479 13.879 ( -2.216 -2.216 1.378) 3.424 14.020 ( 2.022 2.022 0.858) 2.986 14.056 ( -0.799 -0.799 2.268) 2.533 14.059 ( -0.770 -0.770 2.012) 2.288 14.282 ( 4.952 4.952 -0.491) 7.020 14.489 ( -0.938 -0.938 3.148) 3.416 14.818 ( -2.140 -2.140 -3.210) 4.412 15.126 ( -3.630 -3.630 -3.885) 6.439 15.183 ( -4.060 -4.060 -2.406) 6.225 27.846 ( 0.366 0.366 0.432) 0.675 27.863 ( 0.927 0.927 0.167) 1.321 28.000 ( -0.479 -0.479 -0.005) 0.678 28.056 ( -1.264 -1.264 -1.604) 2.402 28.169 ( 2.607 2.607 -0.116) 3.689 28.197 ( 2.162 2.162 -1.247) 3.302 28.453 ( -1.919 -1.919 1.827) 3.272 28.508 ( -2.512 -2.512 0.060) 3.554 29.229 ( -0.249 -0.249 1.226) 1.275 29.241 ( -0.199 -0.199 1.418) 1.446 29.258 ( 0.166 0.166 1.278) 1.299 29.332 ( -0.901 -0.901 2.289) 2.620 29.375 ( 0.467 0.467 -1.179) 1.352 29.387 ( 0.204 0.204 -1.220) 1.254 29.452 ( 1.068 1.068 -1.872) 2.405 29.528 ( -0.717 -0.717 -1.629) 1.919 89.539 ( -0.242 -0.242 0.176) 0.385 89.566 ( 2.225 2.225 -0.405) 3.173 89.566 ( 0.136 0.136 2.810) 2.817 89.605 ( 2.230 2.230 4.248) 5.291 89.863 ( 1.165 1.165 -2.690) 3.154 89.905 ( 0.039 0.039 4.263) 4.264 90.650 ( -4.780 -4.780 2.960) 7.380 91.130 ( -5.757 -5.757 -4.999) 9.554 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 7.375 -1.520 3.362) 8.246 0.593 ( 5.544 1.243 1.040) 5.776 0.693 ( 2.027 1.335 3.265) 4.069 0.707 ( 0.494 0.596 0.787) 1.103 0.776 ( 0.720 0.709 3.784) 3.917 0.852 ( 0.186 -3.119 0.490) 3.162 0.872 ( -1.804 -1.987 1.281) 2.974 0.924 ( 0.254 0.459 4.055) 4.089 0.975 ( 0.311 3.524 0.930) 3.658 1.018 ( -2.855 -0.882 0.603) 3.049 1.078 ( -3.416 2.934 0.926) 4.597 1.166 ( -1.613 -2.056 2.782) 3.816 1.697 ( 0.593 0.513 -0.917) 1.206 1.750 ( -1.353 -0.026 -2.280) 2.651 1.802 ( 1.681 1.593 -0.454) 2.360 1.866 ( 2.456 0.943 -0.274) 2.645 1.892 ( -1.061 0.198 -0.490) 1.185 1.953 ( -0.013 -0.051 -1.616) 1.617 2.407 ( 0.135 -1.329 -3.191) 3.460 2.457 ( -2.287 -2.012 -1.918) 3.600 2.512 ( -0.481 0.572 -2.213) 2.336 2.525 ( -0.707 0.531 -4.202) 4.294 2.611 ( 1.950 -1.196 2.506) 3.393 2.687 ( -0.985 -0.924 -0.279) 1.379 2.709 ( -0.565 -1.742 0.572) 1.918 2.778 ( 0.249 0.433 1.525) 1.604 2.787 ( -0.152 -0.642 0.725) 0.980 2.866 ( -0.431 0.209 -0.873) 0.996 3.767 ( 0.193 -0.502 0.861) 1.015 3.809 ( -0.691 0.618 1.359) 1.645 3.844 ( -0.193 -0.179 1.787) 1.806 3.863 ( -0.402 1.186 0.579) 1.379 3.898 ( 1.580 0.042 1.845) 2.429 3.934 ( 0.398 0.402 -0.125) 0.580 4.505 ( 2.033 0.620 -0.064) 2.127 4.601 ( -2.108 -0.709 -1.874) 2.908 5.523 ( -2.206 -0.961 1.365) 2.766 5.534 ( -2.812 -1.282 1.317) 3.359 5.553 ( -0.844 -1.084 2.145) 2.548 5.590 ( -2.226 0.208 1.132) 2.506 5.636 ( 0.788 -2.918 0.102) 3.024 5.680 ( -0.803 -1.916 -0.634) 2.172 6.286 ( 0.448 1.253 0.485) 1.416 6.318 ( -0.702 3.254 1.950) 3.859 6.476 ( 9.249 -0.835 2.420) 9.597 6.653 ( 9.340 5.761 8.289) 13.753 6.936 ( -10.690 -0.363 2.874) 11.076 7.066 ( -7.550 2.375 2.657) 8.349 7.691 ( 9.026 -6.648 -7.408) 13.436 7.952 ( -0.374 2.508 0.714) 2.635 8.068 ( 0.492 1.435 0.057) 1.518 8.101 ( 1.826 0.187 -0.047) 1.836 8.126 ( -0.215 0.106 -2.247) 2.260 8.160 ( 2.056 0.955 -2.584) 3.437 8.219 ( 0.513 -0.257 0.224) 0.616 8.334 ( 0.492 0.824 0.065) 0.962 8.399 ( -0.505 2.073 -0.479) 2.187 8.482 ( -4.832 -3.493 2.340) 6.405 8.578 ( -2.811 -2.920 -3.139) 5.126 8.681 ( -6.411 -8.476 -5.953) 12.181 10.092 ( 2.369 2.523 0.497) 3.497 10.169 ( -0.263 4.564 -0.536) 4.602 10.300 ( 6.063 2.591 -0.187) 6.596 10.478 ( 1.245 6.867 -0.284) 6.985 10.603 ( 0.213 3.251 0.896) 3.379 10.738 ( -0.019 -3.405 2.596) 4.281 10.973 ( 6.509 1.983 2.686) 7.315 11.294 ( -5.694 -1.746 -2.220) 6.356 12.425 ( 3.077 0.749 0.694) 3.242 12.462 ( 3.111 1.356 0.273) 3.405 12.564 ( -1.869 0.643 -1.093) 2.259 12.588 ( -0.991 -0.252 -1.429) 1.757 12.713 ( -0.262 -0.632 -0.205) 0.714 12.722 ( -0.439 -0.981 0.354) 1.132 13.701 ( 0.677 0.269 3.257) 3.337 13.819 ( -3.542 -1.697 1.481) 4.198 14.010 ( -0.695 -0.978 2.348) 2.637 14.026 ( -1.254 0.027 3.346) 3.574 14.120 ( 3.967 2.848 2.739) 5.599 14.307 ( -3.012 7.362 0.563) 7.974 14.528 ( 5.170 -3.141 1.000) 6.132 14.760 ( -3.744 -2.523 -3.121) 5.488 15.061 ( -1.879 -3.382 -6.252) 7.352 15.108 ( -2.910 -5.242 -4.079) 7.251 27.861 ( 1.031 0.493 0.617) 1.299 27.882 ( 0.716 1.114 0.491) 1.413 27.986 ( -0.606 0.895 -0.898) 1.406 28.026 ( -1.648 -0.302 -0.938) 1.920 28.217 ( 3.281 1.797 -0.260) 3.750 28.278 ( 4.269 -0.939 -0.329) 4.383 28.395 ( -3.696 -0.953 1.061) 3.962 28.441 ( -3.592 -2.381 0.220) 4.315 29.227 ( 0.087 0.094 1.268) 1.274 29.239 ( -0.092 0.239 1.490) 1.512 29.260 ( 0.231 0.273 1.261) 1.311 29.305 ( -1.506 0.153 1.839) 2.381 29.391 ( 0.844 -0.642 -1.013) 1.466 29.398 ( 0.536 -0.559 -1.057) 1.310 29.470 ( 0.755 0.642 -1.843) 2.092 29.508 ( -1.072 -0.473 -1.677) 2.046 89.536 ( 0.093 0.287 0.480) 0.567 89.558 ( -0.679 0.774 2.359) 2.574 89.636 ( 4.245 3.219 -0.919) 5.406 89.681 ( 4.677 0.243 6.325) 7.870 89.822 ( -3.581 4.488 -1.228) 5.872 89.885 ( -3.298 -1.290 8.303) 9.026 90.643 ( 4.188 -5.334 -4.866) 8.347 90.972 ( -8.785 -6.134 -6.417) 12.489 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -5.814 -3.385 0.068) 6.728 0.613 ( 5.814 -3.385 0.068) 6.728 0.698 ( -2.280 1.006 1.127) 2.735 0.698 ( 2.280 1.006 1.127) 2.735 0.818 ( -2.647 -0.131 2.260) 3.483 0.818 ( 2.647 -0.131 2.260) 3.483 0.904 ( -3.388 -1.482 1.265) 3.908 0.904 ( 3.388 -1.482 1.265) 3.908 0.964 ( -2.910 2.270 1.916) 4.159 0.964 ( 2.910 2.270 1.916) 4.159 1.105 ( -4.145 1.737 3.621) 5.772 1.105 ( 4.145 1.737 3.621) 5.772 1.717 ( -1.363 0.503 -1.613) 2.171 1.717 ( 1.363 0.503 -1.613) 2.171 1.845 ( -2.231 1.289 -1.188) 2.837 1.845 ( 2.231 1.289 -1.188) 2.837 1.932 ( -2.216 0.087 -0.329) 2.242 1.932 ( 2.216 0.087 -0.329) 2.242 2.418 ( -1.168 -2.069 -2.281) 3.294 2.418 ( 1.168 -2.069 -2.281) 3.294 2.511 ( -0.493 0.704 -3.345) 3.454 2.511 ( 0.493 0.704 -3.345) 3.454 2.654 ( -1.909 -1.585 0.015) 2.481 2.654 ( 1.909 -1.585 0.015) 2.481 2.728 ( -2.030 -2.436 2.269) 3.899 2.728 ( 2.030 -2.436 2.269) 3.899 2.839 ( -2.131 1.739 -0.374) 2.776 2.839 ( 2.131 1.739 -0.374) 2.776 3.783 ( -1.258 -0.109 0.892) 1.546 3.783 ( 1.258 -0.109 0.892) 1.546 3.852 ( -0.616 0.577 1.577) 1.788 3.852 ( 0.616 0.577 1.577) 1.788 3.928 ( -0.978 0.459 0.758) 1.320 3.928 ( 0.978 0.459 0.758) 1.320 4.553 ( -2.416 -0.054 -1.027) 2.626 4.553 ( 2.416 -0.054 -1.027) 2.626 5.500 ( -0.306 -0.965 1.179) 1.554 5.500 ( 0.306 -0.965 1.179) 1.554 5.553 ( -0.976 -0.175 1.687) 1.957 5.553 ( 0.976 -0.175 1.687) 1.957 5.658 ( -1.214 -2.807 -0.529) 3.103 5.658 ( 1.214 -2.807 -0.529) 3.103 6.300 ( -0.870 1.980 1.409) 2.581 6.300 ( 0.870 1.980 1.409) 2.581 6.697 ( -11.491 -0.229 2.203) 11.702 6.697 ( 11.491 -0.229 2.203) 11.702 6.867 ( -10.529 4.572 6.674) 13.278 6.867 ( 10.529 4.572 6.674) 13.278 7.883 ( -7.114 -3.111 -5.182) 9.335 7.883 ( 7.114 -3.111 -5.182) 9.335 8.092 ( -1.627 -0.242 -1.990) 2.582 8.092 ( 1.627 -0.242 -1.990) 2.582 8.154 ( -2.059 0.261 0.455) 2.124 8.154 ( 2.059 0.261 0.455) 2.124 8.279 ( -5.192 -0.364 -1.304) 5.366 8.279 ( 5.192 -0.364 -1.304) 5.366 8.391 ( -1.713 1.483 1.650) 2.803 8.391 ( 1.713 1.483 1.650) 2.803 8.599 ( -3.037 -5.384 -3.317) 7.015 8.599 ( 3.037 -5.384 -3.317) 7.015 10.142 ( -2.151 3.722 0.386) 4.316 10.142 ( 2.151 3.722 0.386) 4.316 10.422 ( -5.223 4.729 -1.602) 7.225 10.422 ( 5.223 4.729 -1.602) 7.225 10.668 ( -4.635 0.530 4.704) 6.625 10.668 ( 4.635 0.530 4.704) 6.625 11.147 ( -8.346 -0.254 -1.350) 8.458 11.147 ( 8.346 -0.254 -1.350) 8.458 12.487 ( -2.096 0.906 -0.443) 2.326 12.487 ( 2.096 0.906 -0.443) 2.326 12.551 ( -1.871 0.173 -0.210) 1.891 12.551 ( 1.871 0.173 -0.210) 1.891 12.715 ( -0.386 -0.943 0.024) 1.019 12.715 ( 0.386 -0.943 0.024) 1.019 13.744 ( -3.214 -0.235 1.986) 3.785 13.744 ( 3.214 -0.235 1.986) 3.785 14.008 ( -0.455 -0.942 3.458) 3.613 14.008 ( 0.455 -0.942 3.458) 3.613 14.214 ( -4.931 4.838 1.977) 7.185 14.214 ( 4.931 4.838 1.977) 7.185 14.655 ( -6.105 -1.803 -1.677) 6.583 14.655 ( 6.105 -1.803 -1.677) 6.583 15.060 ( -1.513 -4.662 -5.924) 7.688 15.060 ( 1.513 -4.662 -5.924) 7.688 27.883 ( -0.744 0.841 0.763) 1.358 27.883 ( 0.744 0.841 0.763) 1.358 27.992 ( -1.257 0.886 -1.134) 1.911 27.992 ( 1.257 0.886 -1.134) 1.911 28.304 ( -4.597 -0.145 0.273) 4.607 28.304 ( 4.597 -0.145 0.273) 4.607 28.364 ( -3.818 -1.720 0.175) 4.191 28.364 ( 3.818 -1.720 0.175) 4.191 29.233 ( -0.417 0.387 1.369) 1.482 29.233 ( 0.417 0.387 1.369) 1.482 29.276 ( -1.188 0.247 1.480) 1.914 29.276 ( 1.188 0.247 1.480) 1.914 29.403 ( -0.150 -0.813 -0.968) 1.273 29.403 ( 0.150 -0.813 -0.968) 1.273 29.487 ( -0.926 0.030 -1.772) 2.000 29.487 ( 0.926 0.030 -1.772) 2.000 89.544 ( -0.603 0.573 1.343) 1.580 89.544 ( 0.603 0.573 1.343) 1.580 89.732 ( -4.616 4.278 -1.049) 6.380 89.732 ( 4.616 4.278 -1.049) 6.380 89.789 ( -5.188 -0.549 8.353) 9.848 89.789 ( 5.188 -0.549 8.353) 9.848 90.786 ( -8.564 -6.262 -7.111) 12.772 90.786 ( 8.564 -6.262 -7.111) 12.772 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 3.745 3.745 2.677) 5.934 0.628 ( 2.093 2.093 -2.260) 3.724 0.704 ( -1.104 -1.104 1.659) 2.279 0.744 ( 2.247 2.247 4.138) 5.217 0.788 ( -0.336 -0.336 2.333) 2.381 0.799 ( -0.054 -0.054 2.057) 2.059 0.833 ( -1.393 -1.393 0.965) 2.194 0.933 ( 0.805 0.805 5.014) 5.141 0.948 ( -4.097 -4.097 0.874) 5.860 1.065 ( -3.426 -3.426 6.260) 7.916 1.090 ( 4.777 4.777 0.062) 6.755 1.165 ( 1.163 1.163 -3.019) 3.438 1.712 ( 0.863 0.863 -0.812) 1.466 1.748 ( -0.352 -0.352 -1.383) 1.469 1.836 ( 1.446 1.446 -1.284) 2.415 1.892 ( -0.496 -0.496 -0.594) 0.919 1.897 ( 2.149 2.149 -1.171) 3.257 1.953 ( -0.045 -0.045 -2.108) 2.109 2.381 ( -1.012 -1.012 -1.765) 2.272 2.410 ( -2.328 -2.328 -1.012) 3.445 2.508 ( -0.550 -0.550 -3.141) 3.236 2.520 ( -0.852 -0.852 -4.624) 4.779 2.603 ( 0.300 0.300 4.036) 4.058 2.664 ( -1.794 -1.794 0.115) 2.539 2.680 ( -0.089 -0.089 0.205) 0.241 2.726 ( -2.169 -2.169 2.759) 4.126 2.836 ( 2.238 2.238 -0.662) 3.234 2.874 ( 0.256 0.256 -1.460) 1.505 3.768 ( 0.549 0.549 1.519) 1.706 3.819 ( -0.998 -0.998 2.065) 2.501 3.830 ( 0.585 0.585 2.600) 2.728 3.872 ( -0.583 -0.583 2.966) 3.078 3.917 ( 1.611 1.611 -0.551) 2.344 3.946 ( 0.497 0.497 -0.820) 1.080 4.524 ( 1.154 1.154 -0.490) 1.704 4.580 ( -1.262 -1.262 -1.509) 2.337 5.492 ( -1.476 -1.476 0.591) 2.169 5.518 ( -0.868 -0.868 0.985) 1.575 5.520 ( -1.131 -1.131 1.177) 1.986 5.576 ( -1.671 -1.671 0.694) 2.463 5.590 ( -0.775 -0.775 0.440) 1.182 5.634 ( -2.088 -2.088 -0.573) 3.008 6.314 ( 1.467 1.467 2.412) 3.181 6.367 ( 0.198 0.198 6.299) 6.305 6.520 ( 5.875 5.875 -1.231) 8.399 6.808 ( 8.946 8.946 4.732) 13.507 6.847 ( -6.897 -6.897 7.377) 12.230 7.137 ( 0.080 0.080 -8.908) 8.909 7.586 ( -0.087 -0.087 -4.160) 4.162 7.933 ( -6.345 -6.345 -6.134) 10.869 8.100 ( 0.933 0.933 1.033) 1.676 8.109 ( 1.331 1.331 0.396) 1.924 8.134 ( 1.405 1.405 -0.445) 2.036 8.204 ( 2.315 2.315 -0.397) 3.298 8.215 ( 0.079 0.079 3.448) 3.450 8.354 ( 1.015 1.015 0.254) 1.457 8.376 ( -5.045 -5.045 1.552) 7.301 8.439 ( 1.081 1.081 -0.842) 1.746 8.517 ( -4.806 -4.806 -0.810) 6.845 8.539 ( -2.171 -2.171 0.912) 3.203 10.161 ( 3.907 3.907 0.657) 5.564 10.264 ( 2.487 2.487 -0.156) 3.520 10.346 ( 3.300 3.300 2.512) 5.301 10.596 ( -4.336 -4.336 3.445) 7.034 10.624 ( 5.278 5.278 -2.358) 7.827 10.718 ( 1.692 1.692 -2.657) 3.576 11.034 ( 4.243 4.243 0.568) 6.028 11.238 ( -3.708 -3.708 -2.233) 5.699 12.461 ( 2.629 2.629 0.550) 3.758 12.499 ( 2.139 2.139 -0.224) 3.033 12.571 ( -0.798 -0.798 -1.128) 1.595 12.575 ( -0.572 -0.572 -1.004) 1.290 12.693 ( -1.179 -1.179 0.329) 1.700 12.699 ( -0.942 -0.942 0.192) 1.345 13.711 ( 0.823 0.823 2.840) 3.069 13.778 ( -2.052 -2.052 1.833) 3.432 13.994 ( 0.203 0.203 3.834) 3.845 14.037 ( -0.011 -0.011 4.455) 4.455 14.185 ( 3.248 3.248 2.698) 5.327 14.391 ( -3.750 -3.750 3.175) 6.181 14.504 ( 5.143 5.143 -3.161) 7.931 14.702 ( -2.781 -2.781 -3.986) 5.600 14.995 ( -2.769 -2.769 -6.631) 7.701 15.004 ( -3.737 -3.737 -5.230) 7.435 27.879 ( 1.137 1.137 0.929) 1.857 27.905 ( 0.714 0.714 0.705) 1.232 28.007 ( 0.705 0.705 -0.680) 1.207 28.018 ( -0.195 -0.195 -1.308) 1.337 28.261 ( 1.542 1.542 0.025) 2.181 28.272 ( 1.378 1.378 -0.249) 1.964 28.363 ( -2.254 -2.254 0.680) 3.260 28.377 ( -3.286 -3.286 0.220) 4.653 29.233 ( 0.482 0.482 1.306) 1.474 29.249 ( 0.544 0.544 1.747) 1.909 29.262 ( 0.036 0.036 1.183) 1.184 29.300 ( -0.749 -0.749 2.062) 2.319 29.382 ( -0.035 -0.035 -1.306) 1.307 29.391 ( -0.207 -0.207 -1.127) 1.165 29.480 ( 0.289 0.289 -1.914) 1.957 29.496 ( -0.628 -0.628 -1.815) 2.021 89.544 ( 0.561 0.561 1.707) 1.882 89.569 ( -0.003 -0.003 4.309) 4.309 89.699 ( 2.108 2.108 5.254) 6.041 89.736 ( 5.568 5.568 -1.433) 8.004 89.825 ( -2.869 -2.869 8.788) 9.679 89.907 ( 0.755 0.755 -2.624) 2.832 90.563 ( -0.747 -0.747 -6.187) 6.277 90.808 ( -8.903 -8.903 -6.953) 14.384 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -5.119 1.902 1.114) 5.573 0.592 ( 5.119 1.902 1.114) 5.573 0.729 ( -3.288 0.879 0.568) 3.450 0.729 ( 3.288 0.879 0.568) 3.450 0.797 ( -0.893 -2.010 2.304) 3.185 0.797 ( 0.893 -2.010 2.304) 3.185 0.860 ( -3.448 -1.718 2.027) 4.353 0.860 ( 3.448 -1.718 2.027) 4.353 0.982 ( -3.746 0.041 5.587) 6.727 0.982 ( 3.746 0.041 5.587) 6.727 1.162 ( -1.771 2.653 -1.873) 3.699 1.162 ( 1.771 2.653 -1.873) 3.699 1.732 ( -1.032 0.843 -0.630) 1.473 1.732 ( 1.032 0.843 -0.630) 1.473 1.868 ( -1.593 0.618 -1.335) 2.168 1.868 ( 1.593 0.618 -1.335) 2.168 1.940 ( -1.476 0.712 -1.995) 2.582 1.940 ( 1.476 0.712 -1.995) 2.582 2.375 ( -0.693 -1.884 -0.955) 2.223 2.375 ( 0.693 -1.884 -0.955) 2.223 2.505 ( -0.373 -1.032 -3.945) 4.094 2.505 ( 0.373 -1.032 -3.945) 4.094 2.624 ( -1.701 -1.082 2.971) 3.591 2.624 ( 1.701 -1.082 2.971) 3.591 2.694 ( -1.108 -0.721 0.957) 1.633 2.694 ( 1.108 -0.721 0.957) 1.633 2.869 ( -0.872 0.997 -1.292) 1.850 2.869 ( 0.872 0.997 -1.292) 1.850 3.789 ( -1.385 0.549 1.999) 2.493 3.789 ( 1.385 0.549 1.999) 2.493 3.853 ( -1.126 -0.371 2.985) 3.212 3.853 ( 1.126 -0.371 2.985) 3.212 3.944 ( -0.782 0.902 -0.762) 1.416 3.944 ( 0.782 0.902 -0.762) 1.416 4.551 ( -1.413 -0.060 -1.000) 1.732 4.551 ( 1.413 -0.060 -1.000) 1.732 5.485 ( -0.885 -0.169 0.501) 1.031 5.485 ( 0.885 -0.169 0.501) 1.031 5.537 ( -1.612 -1.483 0.695) 2.297 5.537 ( 1.612 -1.483 0.695) 2.297 5.599 ( -1.262 -2.318 -0.082) 2.641 5.599 ( 1.262 -2.318 -0.082) 2.641 6.346 ( -1.556 2.089 4.387) 5.102 6.346 ( 1.556 2.089 4.387) 5.102 6.681 ( -8.526 -1.126 3.184) 9.170 6.681 ( 8.526 -1.126 3.184) 9.170 7.011 ( -9.710 8.469 -2.439) 13.113 7.011 ( 9.710 8.469 -2.439) 13.113 7.728 ( -10.956 -10.243 -7.472) 16.756 7.728 ( 10.956 -10.243 -7.472) 16.756 8.119 ( -0.314 2.045 1.119) 2.352 8.119 ( 0.314 2.045 1.119) 2.352 8.177 ( -2.354 1.950 2.309) 3.831 8.177 ( 2.354 1.950 2.309) 3.831 8.279 ( -3.780 -0.087 1.944) 4.252 8.279 ( 3.780 -0.087 1.944) 4.252 8.405 ( -3.182 -0.097 0.790) 3.280 8.405 ( 3.182 -0.097 0.790) 3.280 8.500 ( -1.948 -3.380 -0.181) 3.906 8.500 ( 1.948 -3.380 -0.181) 3.906 10.240 ( -3.249 5.285 1.052) 6.293 10.240 ( 3.249 5.285 1.052) 6.293 10.466 ( -6.791 -1.260 2.248) 7.264 10.466 ( 6.791 -1.260 2.248) 7.264 10.713 ( -2.463 3.414 -2.366) 4.829 10.713 ( 2.463 3.414 -2.366) 4.829 11.141 ( -5.380 -0.287 -1.580) 5.615 11.141 ( 5.380 -0.287 -1.580) 5.615 12.520 ( -2.154 2.045 -0.343) 2.990 12.520 ( 2.154 2.045 -0.343) 2.990 12.554 ( -1.313 0.155 -0.500) 1.414 12.554 ( 1.313 0.155 -0.500) 1.414 12.684 ( -0.383 -1.921 0.239) 1.974 12.684 ( 0.383 -1.921 0.239) 1.974 13.738 ( -1.698 -0.302 2.561) 3.087 13.738 ( 1.698 -0.302 2.561) 3.087 14.016 ( -1.584 1.526 4.497) 5.006 14.016 ( 1.584 1.526 4.497) 5.006 14.275 ( -5.513 0.214 2.829) 6.200 14.275 ( 5.513 0.214 2.829) 6.200 14.626 ( -5.001 -0.108 -3.907) 6.347 14.626 ( 5.001 -0.108 -3.907) 6.347 14.964 ( -0.409 -3.875 -6.367) 7.465 14.964 ( 0.409 -3.875 -6.367) 7.465 27.903 ( -0.864 0.886 1.028) 1.609 27.903 ( 0.864 0.886 1.028) 1.609 28.015 ( -0.345 1.188 -1.145) 1.686 28.015 ( 0.345 1.188 -1.145) 1.686 28.300 ( -2.800 -0.268 0.184) 2.819 28.300 ( 2.800 -0.268 0.184) 2.819 28.322 ( -2.449 -1.934 0.172) 3.126 28.322 ( 2.449 -1.934 0.172) 3.126 29.246 ( -0.650 0.823 1.452) 1.791 29.246 ( 0.650 0.823 1.452) 1.791 29.277 ( -1.186 -0.203 1.693) 2.077 29.277 ( 1.186 -0.203 1.693) 2.077 29.386 ( -0.278 -0.614 -1.184) 1.362 29.386 ( 0.278 -0.614 -1.184) 1.362 29.485 ( -0.362 -0.148 -1.931) 1.970 29.485 ( 0.362 -0.148 -1.931) 1.970 89.559 ( -0.766 0.774 3.504) 3.669 89.559 ( 0.766 0.774 3.504) 3.669 89.758 ( -3.299 -0.977 7.030) 7.826 89.758 ( 3.299 -0.977 7.030) 7.826 89.855 ( -5.055 5.357 -2.245) 7.700 89.855 ( 5.055 5.357 -2.245) 7.700 90.634 ( -6.888 -7.100 -7.111) 12.183 90.634 ( 6.888 -7.100 -7.111) 12.183 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 -0.000 -0.302) 0.302 0.669 ( 0.000 0.000 -0.302) 0.302 0.679 ( -0.000 -0.000 3.790) 3.790 0.679 ( 0.000 0.000 3.790) 3.790 0.781 ( 0.000 0.000 0.852) 0.852 0.781 ( 0.000 0.000 0.852) 0.852 0.846 ( 0.000 0.000 2.707) 2.707 0.846 ( 0.000 0.000 2.707) 2.707 0.981 ( 0.000 0.000 5.881) 5.881 0.981 ( 0.000 0.000 5.881) 5.881 1.191 ( 0.000 0.000 -3.507) 3.507 1.191 ( 0.000 0.000 -3.507) 3.507 1.744 ( 0.000 0.000 0.297) 0.297 1.744 ( 0.000 0.000 0.297) 0.297 1.872 ( 0.000 0.000 -1.872) 1.872 1.872 ( 0.000 0.000 -1.872) 1.872 1.951 ( 0.000 0.000 -2.787) 2.787 1.951 ( 0.000 0.000 -2.787) 2.787 2.352 ( 0.000 0.000 -0.540) 0.540 2.352 ( 0.000 0.000 -0.540) 0.540 2.490 ( 0.000 0.000 -3.767) 3.767 2.490 ( 0.000 0.000 -3.767) 3.767 2.612 ( 0.000 0.000 4.621) 4.621 2.612 ( 0.000 0.000 4.621) 4.621 2.689 ( 0.000 0.000 -0.206) 0.206 2.689 ( 0.000 0.000 -0.206) 0.206 2.879 ( 0.000 0.000 -1.530) 1.530 2.879 ( 0.000 0.000 -1.530) 1.530 3.797 ( 0.000 0.000 2.555) 2.555 3.797 ( 0.000 0.000 2.555) 2.555 3.846 ( 0.000 0.000 3.146) 3.146 3.846 ( 0.000 0.000 3.146) 3.146 3.955 ( 0.000 0.000 -1.022) 1.022 3.955 ( 0.000 0.000 -1.022) 1.022 4.551 ( 0.000 0.000 -0.961) 0.961 4.551 ( 0.000 0.000 -0.961) 0.961 5.498 ( 0.000 0.000 -0.175) 0.175 5.498 ( 0.000 0.000 -0.175) 0.175 5.503 ( -0.000 -0.000 0.414) 0.414 5.503 ( 0.000 0.000 0.414) 0.414 5.574 ( 0.000 0.000 0.250) 0.250 5.574 ( 0.000 0.000 0.250) 0.250 6.371 ( 0.000 0.000 5.993) 5.993 6.371 ( 0.000 0.000 5.993) 5.993 6.666 ( 0.000 0.000 2.885) 2.885 6.666 ( 0.000 0.000 2.885) 2.885 7.135 ( 0.000 0.000 -9.183) 9.183 7.135 ( 0.000 0.000 -9.183) 9.183 7.581 ( 0.000 0.000 -3.098) 3.098 7.581 ( 0.000 0.000 -3.098) 3.098 8.141 ( 0.000 0.000 0.165) 0.165 8.141 ( 0.000 0.000 0.165) 0.165 8.217 ( -0.000 -0.000 6.256) 6.256 8.217 ( 0.000 0.000 6.256) 6.256 8.263 ( 0.000 0.000 2.008) 2.008 8.263 ( 0.000 0.000 2.008) 2.008 8.409 ( 0.000 0.000 -0.831) 0.831 8.409 ( 0.000 0.000 -0.831) 0.831 8.460 ( 0.000 0.000 0.528) 0.528 8.460 ( 0.000 0.000 0.528) 0.528 10.322 ( 0.000 0.000 2.033) 2.033 10.322 ( 0.000 0.000 2.033) 2.033 10.423 ( 0.000 0.000 2.359) 2.359 10.423 ( 0.000 0.000 2.359) 2.359 10.758 ( 0.000 0.000 -4.204) 4.204 10.758 ( 0.000 0.000 -4.204) 4.204 11.138 ( 0.000 0.000 -1.806) 1.806 11.138 ( 0.000 0.000 -1.806) 1.806 12.549 ( 0.000 0.000 -0.593) 0.593 12.549 ( 0.000 0.000 -0.593) 0.593 12.558 ( 0.000 0.000 -0.494) 0.494 12.558 ( 0.000 0.000 -0.494) 0.494 12.654 ( 0.000 0.000 0.513) 0.513 12.654 ( 0.000 0.000 0.513) 0.513 13.734 ( 0.000 0.000 3.007) 3.007 13.734 ( 0.000 0.000 3.007) 3.007 14.042 ( 0.000 0.000 4.976) 4.976 14.042 ( 0.000 0.000 4.976) 4.976 14.258 ( 0.000 0.000 3.126) 3.126 14.258 ( 0.000 0.000 3.126) 3.126 14.637 ( 0.000 0.000 -5.036) 5.036 14.637 ( 0.000 0.000 -5.036) 5.036 14.919 ( 0.000 0.000 -6.533) 6.533 14.919 ( 0.000 0.000 -6.533) 6.533 27.913 ( 0.000 0.000 1.150) 1.150 27.913 ( 0.000 0.000 1.150) 1.150 28.031 ( 0.000 0.000 -1.141) 1.141 28.031 ( 0.000 0.000 -1.141) 1.141 28.292 ( 0.000 0.000 0.253) 0.253 28.292 ( 0.000 0.000 0.253) 0.253 28.303 ( 0.000 0.000 0.052) 0.052 28.303 ( 0.000 0.000 0.052) 0.052 29.263 ( -0.000 -0.000 1.130) 1.130 29.263 ( 0.000 0.000 1.130) 1.130 29.267 ( 0.000 0.000 2.182) 2.182 29.267 ( 0.000 0.000 2.182) 2.182 29.380 ( 0.000 0.000 -1.320) 1.320 29.380 ( 0.000 0.000 -1.320) 1.320 29.483 ( 0.000 0.000 -2.003) 2.003 29.483 ( 0.000 0.000 -2.003) 2.003 89.569 ( 0.000 0.000 4.891) 4.891 89.569 ( 0.000 0.000 4.891) 4.891 89.745 ( 0.000 0.000 6.069) 6.069 89.745 ( 0.000 0.000 6.069) 6.069 89.922 ( 0.000 0.000 -2.765) 2.765 89.922 ( 0.000 0.000 -2.765) 2.765 90.548 ( 0.000 0.000 -7.183) 7.183 90.548 ( 0.000 0.000 -7.183) 7.183 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 0.000 9.043) 9.043 0.495 ( 0.000 0.000 9.043) 9.043 0.623 ( 0.000 0.000 -2.280) 2.280 0.623 ( 0.000 0.000 -2.280) 2.280 0.943 ( 0.000 0.000 -2.106) 2.106 0.943 ( 0.000 0.000 -2.106) 2.106 0.959 ( 0.000 0.000 12.329) 12.329 1.036 ( 0.000 0.000 -0.165) 0.165 1.036 ( 0.000 0.000 -0.165) 0.165 1.056 ( 0.000 0.000 -1.776) 1.776 1.061 ( 0.000 0.000 5.057) 5.057 1.225 ( 0.000 0.000 -4.611) 4.611 1.741 ( 0.000 0.000 2.546) 2.546 1.741 ( 0.000 0.000 2.546) 2.546 1.784 ( 0.000 0.000 3.855) 3.855 1.822 ( 0.000 0.000 -4.543) 4.543 1.822 ( 0.000 0.000 -4.543) 4.543 1.855 ( 0.000 0.000 -2.557) 2.557 2.323 ( 0.000 0.000 -1.469) 1.469 2.377 ( 0.000 0.000 -6.311) 6.311 2.527 ( 0.000 0.000 0.206) 0.206 2.531 ( 0.000 0.000 -0.097) 0.097 2.643 ( 0.000 0.000 2.550) 2.550 2.643 ( 0.000 0.000 2.550) 2.550 2.801 ( 0.000 0.000 1.045) 1.045 2.820 ( 0.000 0.000 -1.284) 1.284 2.820 ( 0.000 0.000 -1.284) 1.284 2.834 ( 0.000 0.000 -1.818) 1.818 3.843 ( 0.000 0.000 1.738) 1.738 3.843 ( 0.000 0.000 1.738) 1.738 3.863 ( 0.000 0.000 1.810) 1.810 3.876 ( 0.000 0.000 0.387) 0.387 3.878 ( 0.000 0.000 -1.259) 1.259 3.878 ( 0.000 0.000 -1.259) 1.259 4.494 ( 0.000 0.000 3.306) 3.306 4.581 ( 0.000 0.000 -4.280) 4.280 5.649 ( 0.000 0.000 1.357) 1.357 5.649 ( 0.000 0.000 1.357) 1.357 5.673 ( 0.000 0.000 -0.820) 0.820 5.673 ( 0.000 0.000 -0.820) 0.820 5.693 ( 0.000 0.000 2.240) 2.240 5.702 ( 0.000 0.000 1.544) 1.544 6.237 ( 0.000 0.000 0.057) 0.057 6.250 ( 0.000 0.000 -1.125) 1.125 6.575 ( 0.000 0.000 13.383) 13.383 6.575 ( 0.000 0.000 13.383) 13.383 6.884 ( 0.000 0.000 -13.698) 13.698 6.884 ( 0.000 0.000 -13.698) 13.698 7.918 ( 0.000 0.000 1.472) 1.472 7.918 ( 0.000 0.000 1.472) 1.472 7.922 ( 0.000 0.000 7.961) 7.961 8.065 ( 0.000 0.000 -4.692) 4.692 8.065 ( 0.000 0.000 -0.782) 0.782 8.065 ( 0.000 0.000 -0.782) 0.782 8.208 ( 0.000 0.000 1.542) 1.542 8.259 ( 0.000 0.000 -2.702) 2.702 8.433 ( 0.000 0.000 4.143) 4.143 8.517 ( 0.000 0.000 -2.603) 2.603 8.812 ( 0.000 0.000 5.526) 5.526 8.982 ( 0.000 0.000 -9.894) 9.894 10.074 ( 0.000 0.000 3.519) 3.519 10.100 ( 0.000 0.000 1.068) 1.068 10.100 ( 0.000 0.000 1.068) 1.068 10.194 ( 0.000 0.000 -6.670) 6.670 10.449 ( 0.000 0.000 -1.029) 1.029 10.449 ( 0.000 0.000 -1.029) 1.029 11.214 ( 0.000 0.000 9.342) 9.342 11.376 ( 0.000 0.000 -5.402) 5.402 12.372 ( 0.000 0.000 1.216) 1.216 12.372 ( 0.000 0.000 1.216) 1.216 12.560 ( 0.000 0.000 -1.449) 1.449 12.560 ( 0.000 0.000 -1.449) 1.449 12.725 ( 0.000 0.000 0.983) 0.983 12.749 ( 0.000 0.000 -1.189) 1.189 13.983 ( 0.000 0.000 2.276) 2.276 13.983 ( 0.000 0.000 2.276) 2.276 13.996 ( 0.000 0.000 2.593) 2.593 14.045 ( 0.000 0.000 -1.735) 1.735 14.066 ( 0.000 0.000 -2.215) 2.215 14.066 ( 0.000 0.000 -2.215) 2.215 14.606 ( 0.000 0.000 5.929) 5.929 14.742 ( 0.000 0.000 -6.135) 6.135 15.260 ( 0.000 0.000 -0.366) 0.366 15.262 ( 0.000 0.000 -0.516) 0.516 27.845 ( 0.000 0.000 0.122) 0.122 27.845 ( 0.000 0.000 0.122) 0.122 28.046 ( 0.000 0.000 1.023) 1.023 28.078 ( 0.000 0.000 -1.900) 1.900 28.083 ( 0.000 0.000 -0.142) 0.142 28.083 ( 0.000 0.000 -0.142) 0.142 28.540 ( 0.000 0.000 1.224) 1.224 28.559 ( 0.000 0.000 -0.470) 0.470 29.277 ( 0.000 0.000 2.009) 2.009 29.289 ( 0.000 0.000 1.742) 1.742 29.289 ( 0.000 0.000 1.742) 1.742 29.322 ( 0.000 0.000 -1.968) 1.968 29.349 ( 0.000 0.000 -1.669) 1.669 29.349 ( 0.000 0.000 -1.669) 1.669 29.439 ( 0.000 0.000 2.554) 2.554 29.497 ( 0.000 0.000 -2.585) 2.585 89.535 ( 0.000 0.000 0.547) 0.547 89.551 ( 0.000 0.000 -0.839) 0.839 89.641 ( 0.000 0.000 4.875) 4.875 89.641 ( 0.000 0.000 4.875) 4.875 89.749 ( 0.000 0.000 -4.675) 4.675 89.749 ( 0.000 0.000 -4.675) 4.675 91.037 ( 0.000 0.000 5.363) 5.363 91.157 ( 0.000 0.000 -5.305) 5.305 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 2.197 0.000 7.690) 7.997 0.550 ( 4.647 0.000 6.581) 8.056 0.636 ( 1.262 0.000 -2.293) 2.617 0.646 ( 2.253 0.000 -1.301) 2.601 0.887 ( -4.038 0.000 -1.200) 4.213 0.921 ( -2.172 0.000 0.519) 2.233 0.949 ( -1.844 0.000 0.159) 1.851 1.000 ( -1.361 0.000 2.389) 2.750 1.015 ( -0.958 0.000 1.933) 2.158 1.065 ( -0.679 0.000 1.670) 1.802 1.097 ( 2.313 0.000 4.710) 5.247 1.241 ( 1.093 0.000 -3.068) 3.257 1.713 ( -1.891 0.000 1.876) 2.663 1.743 ( -0.765 0.000 0.324) 0.831 1.781 ( 0.255 0.000 1.071) 1.100 1.803 ( -0.145 0.000 -2.758) 2.762 1.861 ( 2.188 0.000 -1.548) 2.681 1.883 ( 2.092 0.000 -1.735) 2.718 2.326 ( 0.240 0.000 -1.707) 1.723 2.374 ( -0.348 0.000 -5.954) 5.964 2.510 ( -1.386 0.000 -0.114) 1.391 2.520 ( -0.780 0.000 0.101) 0.787 2.660 ( 1.237 0.000 2.716) 2.984 2.669 ( 1.868 0.000 1.331) 2.294 2.742 ( -3.410 0.000 -1.385) 3.681 2.792 ( -1.225 0.000 1.215) 1.725 2.835 ( 0.695 0.000 -1.521) 1.672 2.860 ( 0.432 0.000 -0.590) 0.732 3.820 ( -1.042 0.000 0.977) 1.428 3.830 ( -0.992 0.000 1.626) 1.905 3.850 ( -0.531 0.000 0.316) 0.618 3.867 ( -0.918 0.000 -1.004) 1.361 3.907 ( 1.927 0.000 0.286) 1.948 3.915 ( 2.185 0.000 0.855) 2.347 4.499 ( 0.451 0.000 2.771) 2.807 4.575 ( -0.649 0.000 -3.812) 3.867 5.621 ( -2.494 0.000 1.141) 2.742 5.638 ( -2.644 0.000 0.146) 2.648 5.642 ( -1.044 0.000 0.920) 1.391 5.658 ( -1.307 0.000 -0.075) 1.309 5.678 ( -1.084 0.000 2.068) 2.335 5.702 ( -0.271 0.000 0.207) 0.341 6.246 ( 0.573 0.000 -0.321) 0.657 6.261 ( 1.374 0.000 -0.414) 1.435 6.584 ( 0.831 0.000 11.847) 11.876 6.662 ( 7.953 0.000 14.669) 16.686 6.858 ( -2.510 0.000 -12.105) 12.362 7.003 ( 9.955 0.000 -15.028) 18.026 7.830 ( -6.499 0.000 9.949) 11.884 7.932 ( 0.587 0.000 2.344) 2.416 7.989 ( 4.478 0.000 -0.186) 4.482 8.047 ( -1.227 0.000 -3.516) 3.724 8.065 ( -0.312 0.000 -2.582) 2.600 8.068 ( 0.803 0.000 -0.652) 1.034 8.223 ( 1.129 0.000 1.824) 2.145 8.279 ( 1.667 0.000 -2.280) 2.824 8.425 ( -1.326 0.000 4.204) 4.408 8.528 ( 0.024 0.000 -2.792) 2.792 8.711 ( -6.741 0.000 2.010) 7.034 8.815 ( -13.096 0.000 -8.400) 15.559 10.059 ( 0.221 0.000 1.080) 1.103 10.110 ( 0.385 0.000 1.365) 1.418 10.150 ( 3.022 0.000 -0.576) 3.076 10.335 ( 11.275 0.000 -1.200) 11.338 10.447 ( 0.014 0.000 -2.104) 2.104 10.592 ( 11.117 0.000 -1.081) 11.169 11.173 ( -3.728 0.000 9.042) 9.780 11.336 ( -3.619 0.000 -5.315) 6.430 12.388 ( 1.479 0.000 0.892) 1.727 12.407 ( 3.103 0.000 1.435) 3.419 12.547 ( -1.140 0.000 -1.682) 2.032 12.561 ( 0.071 0.000 -1.237) 1.239 12.720 ( -0.631 0.000 0.296) 0.696 12.743 ( -0.198 0.000 -0.487) 0.526 13.859 ( -6.505 0.000 2.653) 7.025 13.948 ( -3.165 0.000 0.303) 3.180 14.001 ( 1.534 0.000 1.960) 2.489 14.062 ( 1.230 0.000 -0.132) 1.237 14.089 ( 2.562 0.000 -0.745) 2.668 14.193 ( 5.244 0.000 -0.759) 5.299 14.601 ( -0.206 0.000 5.477) 5.481 14.731 ( -1.025 0.000 -6.000) 6.087 15.145 ( -8.862 0.000 -0.355) 8.869 15.208 ( -4.597 0.000 -1.149) 4.739 27.849 ( 0.405 0.000 0.120) 0.422 27.857 ( 1.053 0.000 0.226) 1.077 27.998 ( -2.810 0.000 -0.342) 2.831 28.064 ( -1.693 0.000 -0.177) 1.702 28.099 ( 3.226 0.000 -0.563) 3.275 28.172 ( 5.225 0.000 -0.329) 5.235 28.511 ( -2.802 0.000 1.193) 3.046 28.533 ( -2.317 0.000 -0.339) 2.342 29.267 ( -0.530 0.000 1.580) 1.666 29.283 ( -0.381 0.000 1.336) 1.389 29.287 ( -0.205 0.000 1.653) 1.665 29.338 ( -0.214 0.000 -1.213) 1.231 29.344 ( 0.989 0.000 -1.284) 1.621 29.370 ( 1.622 0.000 -1.476) 2.193 29.433 ( -0.482 0.000 2.109) 2.164 29.488 ( -0.776 0.000 -2.576) 2.690 89.537 ( 0.178 0.000 -0.148) 0.231 89.545 ( 0.287 0.000 -0.035) 0.289 89.635 ( -0.655 0.000 4.464) 4.512 89.711 ( 5.827 0.000 6.117) 8.449 89.737 ( -0.984 0.000 -3.992) 4.112 89.852 ( 8.106 0.000 -5.615) 9.861 90.899 ( -10.939 0.000 7.853) 13.466 91.066 ( -8.007 0.000 -7.029) 10.655 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 3.170 0.000 3.817) 4.962 0.646 ( 2.666 0.000 -1.126) 2.894 0.680 ( 3.657 0.000 1.921) 4.131 0.718 ( 4.274 0.000 0.508) 4.304 0.814 ( -1.931 0.000 -0.665) 2.043 0.860 ( -2.945 0.000 -0.125) 2.948 0.912 ( -1.598 0.000 -1.487) 2.183 0.966 ( -1.580 0.000 1.007) 1.874 0.983 ( -2.607 0.000 2.259) 3.449 1.017 ( -3.606 0.000 -0.024) 3.606 1.163 ( 3.811 0.000 7.979) 8.842 1.255 ( 0.046 0.000 0.218) 0.222 1.682 ( -0.988 0.000 0.320) 1.038 1.706 ( -2.053 0.000 -1.671) 2.647 1.790 ( 0.527 0.000 0.399) 0.661 1.813 ( 0.098 0.000 -1.825) 1.827 1.903 ( 2.220 0.000 0.414) 2.258 1.929 ( 1.757 0.000 -0.558) 1.843 2.332 ( 0.361 0.000 -2.419) 2.446 2.361 ( -0.859 0.000 -4.857) 4.932 2.484 ( -0.875 0.000 -0.329) 0.935 2.498 ( -1.204 0.000 -0.071) 1.206 2.663 ( -0.745 0.000 1.312) 1.509 2.683 ( -0.979 0.000 -0.875) 1.313 2.730 ( 2.595 0.000 -0.053) 2.595 2.788 ( 0.999 0.000 1.986) 2.223 2.837 ( -0.766 0.000 -0.023) 0.766 2.847 ( -1.377 0.000 -0.878) 1.633 3.809 ( -0.155 0.000 0.982) 0.995 3.811 ( -0.691 0.000 1.130) 1.325 3.841 ( -0.403 0.000 -0.549) 0.681 3.845 ( -0.903 0.000 -0.445) 1.007 3.945 ( 1.490 0.000 0.654) 1.627 3.952 ( 1.223 0.000 1.234) 1.737 4.512 ( 0.798 0.000 1.290) 1.517 4.556 ( -1.106 0.000 -2.507) 2.740 5.562 ( -2.590 0.000 0.713) 2.686 5.572 ( -2.945 0.000 0.524) 2.991 5.616 ( -1.338 0.000 1.413) 1.947 5.625 ( -1.616 0.000 1.235) 2.035 5.666 ( -0.013 0.000 0.410) 0.410 5.690 ( -0.758 0.000 -0.755) 1.070 6.266 ( 1.350 0.000 0.340) 1.393 6.291 ( 1.011 0.000 0.273) 1.048 6.615 ( 2.351 0.000 6.878) 7.269 6.783 ( -4.399 0.000 -7.608) 8.788 6.883 ( 12.422 0.000 16.597) 20.731 7.209 ( 6.546 0.000 -7.800) 10.183 7.681 ( -4.991 0.000 6.577) 8.256 7.911 ( -3.953 0.000 -3.727) 5.433 8.023 ( -0.495 0.000 -3.053) 3.092 8.050 ( -0.962 0.000 -1.914) 2.142 8.083 ( 3.901 0.000 -1.166) 4.072 8.119 ( 3.751 0.000 0.296) 3.763 8.239 ( -0.430 0.000 2.189) 2.231 8.314 ( 0.194 0.000 -2.720) 2.727 8.360 ( -4.355 0.000 0.076) 4.356 8.461 ( -5.396 0.000 -5.377) 7.618 8.581 ( -3.713 0.000 2.341) 4.389 8.643 ( -2.576 0.000 -3.154) 4.072 10.085 ( 1.860 0.000 0.880) 2.058 10.118 ( 0.330 0.000 0.689) 0.764 10.221 ( 3.912 0.000 -1.455) 4.174 10.395 ( -2.821 0.000 -0.423) 2.852 10.605 ( 11.141 0.000 0.858) 11.174 10.808 ( 7.245 0.000 -0.037) 7.245 11.083 ( -3.396 0.000 6.690) 7.502 11.240 ( -5.358 0.000 -4.278) 6.857 12.426 ( 2.022 0.000 0.124) 2.026 12.477 ( 2.401 0.000 1.878) 3.048 12.523 ( -0.414 0.000 -1.981) 2.024 12.561 ( -0.106 0.000 -0.693) 0.701 12.706 ( -0.202 0.000 -0.488) 0.529 12.742 ( -0.285 0.000 0.297) 0.411 13.767 ( -2.017 0.000 2.008) 2.847 13.865 ( -4.587 0.000 0.388) 4.603 14.044 ( 2.307 0.000 1.601) 2.808 14.082 ( 0.650 0.000 0.309) 0.719 14.150 ( 2.805 0.000 2.366) 3.670 14.243 ( -0.325 0.000 0.894) 0.952 14.612 ( 1.332 0.000 3.184) 3.452 14.701 ( -1.965 0.000 -4.437) 4.853 14.994 ( -3.971 0.000 -2.753) 4.832 15.096 ( -5.635 0.000 -2.697) 6.247 27.864 ( 0.988 0.000 0.191) 1.007 27.888 ( 1.726 0.000 0.888) 1.941 27.946 ( -1.915 0.000 -1.248) 2.286 28.016 ( -2.800 0.000 -0.359) 2.823 28.192 ( 5.376 0.000 -0.135) 5.377 28.284 ( 5.259 0.000 -0.151) 5.261 28.427 ( -4.987 0.000 0.616) 5.025 28.471 ( -3.542 0.000 0.102) 3.543 29.261 ( 0.022 0.000 1.601) 1.601 29.276 ( -0.371 0.000 1.733) 1.773 29.284 ( 0.118 0.000 0.860) 0.869 29.317 ( -1.172 0.000 -0.733) 1.382 29.377 ( 1.488 0.000 -0.382) 1.537 29.402 ( 1.100 0.000 -0.691) 1.299 29.424 ( -0.149 0.000 0.226) 0.271 29.467 ( -1.214 0.000 -2.473) 2.755 89.546 ( 0.766 0.000 0.938) 1.211 89.567 ( 1.323 0.000 -0.555) 1.434 89.618 ( -0.551 0.000 2.861) 2.914 89.697 ( -2.354 0.000 -3.478) 4.200 89.867 ( 7.933 0.000 8.923) 11.940 90.008 ( 5.081 0.000 -1.926) 5.434 90.693 ( -6.490 0.000 4.451) 7.870 90.865 ( -10.177 0.000 -9.078) 13.637 ======================= Grid point 101 (24/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -2.282 0.000 -0.419) 2.320 0.638 ( 2.282 0.000 -0.419) 2.320 0.760 ( -1.927 0.000 1.234) 2.288 0.760 ( 1.927 0.000 1.234) 2.288 0.818 ( -0.915 0.000 -0.140) 0.925 0.818 ( 0.915 0.000 -0.140) 0.925 0.912 ( -2.924 0.000 0.562) 2.977 0.912 ( 2.924 0.000 0.562) 2.978 0.957 ( -1.096 0.000 0.699) 1.300 0.957 ( 1.096 0.000 0.699) 1.300 1.233 ( -2.376 0.000 4.475) 5.067 1.233 ( 2.376 0.000 4.475) 5.067 1.676 ( -0.590 0.000 -1.042) 1.197 1.676 ( 0.590 0.000 -1.042) 1.197 1.803 ( -0.712 0.000 -0.799) 1.070 1.803 ( 0.712 0.000 -0.799) 1.070 1.940 ( -0.824 0.000 0.302) 0.878 1.940 ( 0.824 0.000 0.302) 0.878 2.343 ( -0.722 0.000 -3.462) 3.537 2.343 ( 0.722 0.000 -3.462) 3.537 2.479 ( -0.417 0.000 -0.260) 0.491 2.479 ( 0.417 0.000 -0.260) 0.491 2.662 ( -0.709 0.000 -0.065) 0.712 2.662 ( 0.709 0.000 -0.065) 0.712 2.793 ( -2.904 0.000 0.439) 2.937 2.793 ( 2.904 0.000 0.439) 2.937 2.819 ( -1.506 0.000 0.180) 1.517 2.819 ( 1.506 0.000 0.180) 1.517 3.805 ( -0.130 0.000 1.021) 1.029 3.805 ( 0.130 0.000 1.021) 1.029 3.836 ( -0.163 0.000 -0.601) 0.623 3.836 ( 0.163 0.000 -0.601) 0.623 3.963 ( -0.188 0.000 1.083) 1.100 3.963 ( 0.188 0.000 1.083) 1.100 4.532 ( -1.091 0.000 -0.663) 1.276 4.532 ( 1.091 0.000 -0.663) 1.276 5.535 ( -0.319 0.000 0.652) 0.726 5.535 ( 0.319 0.000 0.652) 0.726 5.603 ( -0.302 0.000 1.541) 1.570 5.603 ( 0.302 0.000 1.541) 1.570 5.674 ( -0.674 0.000 -0.645) 0.933 5.674 ( 0.674 0.000 -0.645) 0.933 6.293 ( -0.845 0.000 0.936) 1.261 6.293 ( 0.845 0.000 0.936) 1.261 6.686 ( -4.401 0.000 -0.755) 4.465 6.686 ( 4.401 0.000 -0.755) 4.465 7.143 ( -10.934 0.000 14.173) 17.901 7.143 ( 10.934 0.000 14.173) 17.901 7.751 ( -9.417 0.000 -11.164) 14.605 7.751 ( 9.417 0.000 -11.164) 14.605 8.030 ( -0.840 0.000 -1.109) 1.391 8.030 ( 0.840 0.000 -1.109) 1.391 8.157 ( -3.070 0.000 -0.468) 3.105 8.157 ( 3.070 0.000 -0.468) 3.105 8.228 ( -3.400 0.000 -0.944) 3.528 8.228 ( 3.400 0.000 -0.944) 3.528 8.381 ( -2.823 0.000 0.086) 2.824 8.381 ( 2.823 0.000 0.086) 2.824 8.589 ( -2.588 0.000 -0.968) 2.763 8.589 ( 2.588 0.000 -0.968) 2.763 10.116 ( -0.791 0.000 0.796) 1.122 10.116 ( 0.791 0.000 0.796) 1.122 10.313 ( -4.647 0.000 -1.455) 4.869 10.313 ( 4.647 0.000 -1.455) 4.869 10.799 ( -6.783 0.000 3.651) 7.703 10.799 ( 6.783 0.000 3.651) 7.703 11.120 ( -5.651 0.000 -1.095) 5.756 11.120 ( 5.651 0.000 -1.095) 5.756 12.467 ( -1.767 0.000 -0.365) 1.804 12.467 ( 1.767 0.000 -0.365) 1.804 12.550 ( -1.240 0.000 0.044) 1.241 12.550 ( 1.240 0.000 0.044) 1.241 12.722 ( -1.422 0.000 -0.071) 1.424 12.722 ( 1.422 0.000 -0.071) 1.424 13.779 ( -2.945 0.000 0.869) 3.070 13.779 ( 2.945 0.000 0.869) 3.070 14.081 ( -0.937 0.000 1.118) 1.459 14.081 ( 0.937 0.000 1.118) 1.459 14.205 ( -2.564 0.000 2.723) 3.740 14.205 ( 2.564 0.000 2.723) 3.740 14.652 ( -2.389 0.000 -0.717) 2.494 14.652 ( 2.389 0.000 -0.717) 2.494 14.995 ( -3.350 0.000 -3.980) 5.202 14.995 ( 3.350 0.000 -3.980) 5.202 27.890 ( -1.368 0.000 0.684) 1.529 27.890 ( 1.368 0.000 0.684) 1.529 27.956 ( -2.623 0.000 -0.973) 2.797 27.956 ( 2.623 0.000 -0.973) 2.797 28.312 ( -5.878 0.000 0.187) 5.881 28.312 ( 5.878 0.000 0.187) 5.881 28.386 ( -4.523 0.000 0.100) 4.524 28.386 ( 4.523 0.000 0.100) 4.524 29.267 ( -0.426 0.000 1.864) 1.912 29.267 ( 0.426 0.000 1.864) 1.912 29.295 ( -0.879 0.000 0.002) 0.879 29.295 ( 0.879 0.000 0.002) 0.879 29.401 ( -0.786 0.000 0.408) 0.886 29.401 ( 0.786 0.000 0.408) 0.886 29.440 ( -1.284 0.000 -2.201) 2.548 29.440 ( 1.284 0.000 -2.201) 2.548 89.567 ( -1.054 0.000 1.682) 1.985 89.567 ( 1.054 0.000 1.682) 1.985 89.643 ( -2.535 0.000 -1.821) 3.121 89.643 ( 2.535 0.000 -1.821) 3.121 90.010 ( -4.679 0.000 7.345) 8.709 90.010 ( 4.679 0.000 7.345) 8.709 90.687 ( -5.580 0.000 -6.251) 8.379 90.687 ( 5.580 0.000 -6.251) 8.379 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.117 0.117 5.829) 5.831 0.553 ( 0.219 0.219 1.809) 1.836 0.673 ( 3.982 3.982 1.095) 5.737 0.696 ( 3.074 3.074 0.072) 4.348 0.864 ( -2.805 -2.805 -1.137) 4.127 0.872 ( -2.300 -2.300 0.184) 3.258 0.944 ( -2.119 -2.119 1.659) 3.425 0.982 ( 0.788 0.788 -0.574) 1.253 1.026 ( -0.643 -0.643 2.672) 2.822 1.066 ( -1.080 -1.080 -1.064) 1.862 1.115 ( 2.059 2.059 7.451) 7.999 1.240 ( -0.084 -0.084 -1.527) 1.532 1.708 ( -0.989 -0.989 1.312) 1.918 1.728 ( -0.832 -0.832 -0.511) 1.283 1.782 ( 0.412 0.412 0.171) 0.607 1.809 ( 0.425 0.425 -2.371) 2.446 1.877 ( 1.400 1.400 -0.018) 1.980 1.899 ( 1.174 1.174 -1.644) 2.337 2.328 ( 0.178 0.178 -1.743) 1.761 2.372 ( -0.200 -0.200 -5.627) 5.634 2.504 ( -0.931 -0.931 -0.151) 1.326 2.507 ( -0.827 -0.827 -0.317) 1.212 2.663 ( 0.840 0.840 3.462) 3.661 2.694 ( 0.992 0.992 0.522) 1.497 2.738 ( -2.191 -2.191 -0.725) 3.182 2.746 ( -0.502 -0.502 -0.916) 1.159 2.846 ( 0.090 0.090 -0.137) 0.187 2.851 ( -0.737 -0.737 -0.049) 1.043 3.804 ( -0.640 -0.640 1.598) 1.836 3.827 ( -0.057 -0.057 -0.149) 0.170 3.870 ( 0.673 0.673 0.422) 1.042 3.876 ( -0.159 -0.159 -0.138) 0.263 3.912 ( 0.733 0.733 0.966) 1.417 3.916 ( 0.795 0.795 0.430) 1.204 4.503 ( 0.355 0.355 2.315) 2.369 4.569 ( -0.572 -0.572 -3.421) 3.515 5.602 ( -1.968 -1.968 0.916) 2.930 5.611 ( -1.755 -1.755 0.386) 2.511 5.635 ( -1.996 -1.996 1.162) 3.052 5.645 ( -0.998 -0.998 0.187) 1.423 5.658 ( -1.278 -1.278 1.724) 2.498 5.684 ( -1.273 -1.273 -0.466) 1.860 6.273 ( 1.467 1.467 0.072) 2.076 6.283 ( 2.657 2.657 -0.741) 3.831 6.580 ( 0.122 0.122 13.094) 13.095 6.728 ( 5.881 5.881 13.097) 15.514 6.884 ( -0.011 -0.011 -13.576) 13.576 7.023 ( 3.762 3.762 -12.212) 13.321 7.755 ( -6.469 -6.469 12.144) 15.204 7.950 ( -0.344 -0.344 -2.335) 2.385 8.019 ( 2.948 2.948 -0.556) 4.207 8.040 ( -0.100 -0.100 -3.725) 3.728 8.074 ( 0.730 0.730 -0.753) 1.278 8.076 ( 1.335 1.335 -0.382) 1.926 8.242 ( 1.414 1.414 2.432) 3.148 8.296 ( 1.619 1.619 -2.128) 3.126 8.421 ( -0.911 -0.911 3.970) 4.174 8.534 ( -0.154 -0.154 -3.421) 3.428 8.653 ( -4.027 -4.027 0.223) 5.699 8.692 ( -9.602 -9.602 -5.924) 14.815 10.075 ( 1.252 1.252 1.586) 2.377 10.111 ( 1.715 1.715 -1.480) 2.841 10.256 ( 4.742 4.742 4.208) 7.917 10.353 ( 4.994 4.994 -4.068) 8.150 10.576 ( 4.162 4.162 -0.985) 5.968 10.585 ( 4.716 4.716 -1.453) 6.826 11.142 ( -2.835 -2.835 8.793) 9.663 11.301 ( -3.146 -3.146 -5.533) 7.100 12.409 ( 1.407 1.407 1.473) 2.475 12.420 ( 1.783 1.783 0.549) 2.581 12.554 ( -0.107 -0.107 -1.377) 1.386 12.554 ( -0.112 -0.112 -1.389) 1.398 12.721 ( -0.143 -0.143 0.404) 0.452 12.731 ( -0.682 -0.682 -0.525) 1.098 13.821 ( -3.177 -3.177 3.836) 5.908 13.883 ( -3.036 -3.036 -1.508) 4.550 14.044 ( 2.055 2.055 1.645) 3.340 14.075 ( 1.573 1.573 -0.613) 2.307 14.139 ( 2.221 2.221 4.738) 5.684 14.238 ( 3.982 3.982 -3.673) 6.724 14.586 ( -1.149 -1.149 5.541) 5.775 14.716 ( -1.457 -1.457 -5.822) 6.176 15.082 ( -6.468 -6.468 0.179) 9.149 15.120 ( -5.839 -5.839 -2.829) 8.729 27.857 ( 0.674 0.674 0.524) 1.087 27.865 ( 0.926 0.926 -0.104) 1.314 28.003 ( -0.789 -0.789 0.415) 1.190 28.022 ( -1.092 -1.092 -1.318) 2.030 28.169 ( 2.600 2.600 0.116) 3.679 28.176 ( 2.487 2.487 -0.637) 3.575 28.488 ( -2.232 -2.232 1.229) 3.387 28.505 ( -2.410 -2.410 -0.384) 3.429 29.263 ( -0.261 -0.261 1.573) 1.616 29.274 ( -0.191 -0.191 1.023) 1.058 29.296 ( 0.135 0.135 2.049) 2.057 29.341 ( 0.279 0.279 -1.903) 1.943 29.358 ( 0.496 0.496 -0.877) 1.123 29.364 ( 0.245 0.245 -0.286) 0.449 29.432 ( -0.122 -0.122 1.096) 1.110 29.480 ( -0.729 -0.729 -2.551) 2.751 89.542 ( 0.328 0.328 0.398) 0.611 89.554 ( 1.401 1.401 -0.622) 2.077 89.663 ( 0.720 0.720 5.176) 5.275 89.725 ( 2.938 2.938 5.451) 6.853 89.785 ( 1.656 1.656 -3.399) 4.128 89.878 ( 4.218 4.218 -5.325) 7.996 90.789 ( -8.973 -8.973 8.633) 15.348 90.981 ( -7.557 -7.557 -8.265) 13.510 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 2.498 -1.629 1.631) 3.399 0.609 ( 4.667 -3.449 0.576) 5.832 0.715 ( -2.350 2.616 0.245) 3.525 0.761 ( 1.912 2.934 2.127) 4.097 0.811 ( 1.314 1.118 -0.073) 1.726 0.859 ( 0.443 -1.293 1.106) 1.758 0.906 ( -1.116 -1.266 1.361) 2.168 0.975 ( -1.429 1.040 -1.143) 2.105 1.000 ( -1.827 1.541 -0.054) 2.390 1.014 ( -3.512 -0.601 -0.131) 3.566 1.168 ( 2.672 0.383 6.908) 7.417 1.235 ( -0.500 -1.890 1.263) 2.328 1.685 ( -0.676 0.399 -0.085) 0.790 1.708 ( -1.218 0.084 -1.291) 1.776 1.787 ( 0.806 0.883 -0.545) 1.314 1.838 ( 0.728 1.054 -1.274) 1.806 1.894 ( 1.116 -0.265 0.162) 1.158 1.930 ( 1.160 -0.299 -0.418) 1.269 2.333 ( 0.318 0.061 -2.035) 2.060 2.362 ( -0.786 0.036 -4.493) 4.561 2.478 ( -1.111 -0.795 -0.495) 1.453 2.487 ( -1.177 -1.185 -0.544) 1.757 2.665 ( -1.013 0.487 1.317) 1.731 2.681 ( -1.109 -0.217 0.096) 1.134 2.726 ( 1.795 -1.174 1.407) 2.565 2.777 ( 2.167 0.188 -1.048) 2.415 2.822 ( -1.726 -1.273 1.191) 2.454 2.843 ( -0.593 -0.413 -0.847) 1.113 3.800 ( 0.282 0.187 1.830) 1.861 3.830 ( 0.054 1.120 -0.078) 1.124 3.857 ( -1.029 0.935 0.008) 1.391 3.868 ( -0.526 1.903 -0.149) 1.980 3.936 ( 1.315 -0.646 0.733) 1.638 3.944 ( 1.160 -0.674 1.042) 1.699 4.514 ( 0.685 0.159 1.037) 1.253 4.552 ( -0.975 -0.346 -2.297) 2.519 5.544 ( -2.488 -1.196 0.524) 2.810 5.567 ( -3.065 -1.176 0.997) 3.431 5.595 ( -0.709 -1.740 1.316) 2.294 5.618 ( -1.947 -1.157 1.205) 2.566 5.632 ( -0.357 -2.265 -0.336) 2.317 5.662 ( -1.029 -2.420 -0.891) 2.776 6.307 ( 1.891 3.395 1.413) 4.135 6.339 ( 1.781 4.779 -0.341) 5.112 6.606 ( 2.816 -0.934 8.945) 9.425 6.820 ( -5.120 3.212 -9.230) 11.032 6.893 ( 9.525 1.206 13.079) 16.225 7.143 ( 4.468 -5.997 -5.367) 9.205 7.618 ( -4.164 -4.756 6.251) 8.890 7.866 ( -7.353 -5.200 -10.289) 13.674 8.055 ( 1.358 2.945 -0.594) 3.297 8.081 ( 0.590 2.749 0.304) 2.828 8.097 ( 3.284 1.531 -0.677) 3.686 8.140 ( 3.932 1.899 0.188) 4.371 8.260 ( -0.622 1.914 2.757) 3.414 8.330 ( -0.903 1.710 -1.196) 2.274 8.369 ( -2.253 0.601 -1.684) 2.876 8.477 ( -3.690 -0.295 -2.616) 4.533 8.538 ( -2.362 -2.525 1.259) 3.680 8.609 ( -1.630 -2.921 -1.269) 3.578 10.116 ( 2.483 2.809 1.568) 4.064 10.157 ( 1.843 3.482 -1.009) 4.067 10.304 ( 2.206 6.924 0.658) 7.297 10.456 ( -0.697 4.637 -1.425) 4.901 10.616 ( 6.738 1.227 0.435) 6.863 10.765 ( 5.912 -3.898 0.087) 7.082 11.078 ( -2.020 -0.448 6.043) 6.387 11.216 ( -4.722 -2.077 -4.755) 7.016 12.441 ( 1.808 1.352 0.481) 2.308 12.473 ( 2.353 0.118 0.693) 2.456 12.536 ( -0.680 0.862 -1.204) 1.629 12.560 ( -0.024 -0.201 -0.816) 0.841 12.706 ( -0.450 -0.030 -0.234) 0.508 12.729 ( -0.186 -1.165 0.213) 1.198 13.767 ( -1.242 0.061 2.302) 2.616 13.830 ( -2.468 -2.232 -0.427) 3.355 14.062 ( 0.658 1.974 1.653) 2.658 14.116 ( -0.380 0.589 3.900) 3.963 14.179 ( 3.708 4.557 1.802) 6.145 14.303 ( 0.946 4.555 -1.056) 4.771 14.576 ( 0.781 -3.351 3.542) 4.938 14.674 ( -2.421 -2.572 -4.522) 5.738 14.944 ( -4.378 -4.154 -2.932) 6.709 15.011 ( -4.922 -6.966 -3.642) 9.274 27.876 ( 1.138 1.135 0.509) 1.686 27.895 ( 1.754 0.752 0.549) 1.986 27.962 ( -1.850 1.377 -0.982) 2.507 28.008 ( -1.523 -0.726 -0.494) 1.758 28.213 ( 3.626 1.899 -0.114) 4.095 28.273 ( 4.797 -0.827 -0.119) 4.869 28.415 ( -4.601 -1.220 0.537) 4.790 28.445 ( -3.279 -2.346 0.123) 4.033 29.262 ( 0.213 0.105 1.650) 1.667 29.275 ( 0.219 0.195 1.142) 1.179 29.292 ( -0.273 0.523 1.476) 1.589 29.327 ( -1.280 0.848 -0.712) 1.692 29.372 ( 1.100 -0.423 -0.360) 1.232 29.385 ( 0.884 -1.231 0.357) 1.557 29.429 ( -0.004 0.222 -0.941) 0.967 29.460 ( -1.119 -0.599 -2.494) 2.798 89.559 ( 1.294 1.398 1.512) 2.432 89.600 ( 2.694 2.748 -1.379) 4.087 89.643 ( -1.485 2.535 3.959) 4.930 89.752 ( -2.510 4.065 -3.825) 6.120 89.857 ( 6.949 -0.474 8.402) 10.914 89.995 ( 4.308 -1.195 -1.349) 4.669 90.613 ( -5.693 -6.785 4.213) 9.808 90.789 ( -9.838 -6.826 -9.554) 15.319 ======================= Grid point 108 (27/30) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -4.825 -2.059 -0.150) 5.248 0.611 ( 4.825 -2.059 -0.150) 5.248 0.725 ( -4.276 -0.010 0.914) 4.373 0.725 ( 4.276 -0.010 0.914) 4.373 0.868 ( -1.590 1.164 1.994) 2.803 0.868 ( 1.590 1.164 1.994) 2.803 0.925 ( -3.349 0.099 0.258) 3.361 0.925 ( 3.349 0.099 0.258) 3.361 0.965 ( -0.802 2.116 -0.761) 2.387 0.965 ( 0.802 2.116 -0.761) 2.387 1.214 ( -1.619 -1.717 4.016) 4.658 1.214 ( 1.619 -1.717 4.016) 4.658 1.686 ( -0.694 0.928 -0.934) 1.488 1.686 ( 0.694 0.928 -0.934) 1.488 1.818 ( -1.785 1.267 -0.877) 2.358 1.818 ( 1.785 1.267 -0.877) 2.358 1.929 ( -1.312 -1.038 0.026) 1.674 1.929 ( 1.312 -1.038 0.026) 1.674 2.344 ( -0.779 0.035 -2.928) 3.030 2.344 ( 0.779 0.035 -2.928) 3.030 2.469 ( -0.306 -1.135 -0.682) 1.359 2.469 ( 0.306 -1.135 -0.682) 1.359 2.660 ( -0.576 0.012 0.343) 0.670 2.660 ( 0.576 0.012 0.343) 0.670 2.775 ( -2.448 -1.328 1.843) 3.340 2.775 ( 2.448 -1.328 1.843) 3.340 2.820 ( -1.556 0.090 -1.227) 1.984 2.820 ( 1.556 0.090 -1.227) 1.984 3.815 ( -1.062 0.983 1.614) 2.168 3.815 ( 1.062 0.983 1.614) 2.168 3.856 ( -0.589 1.576 -0.850) 1.885 3.856 ( 0.589 1.576 -0.850) 1.885 3.954 ( -0.241 -0.776 1.005) 1.292 3.954 ( 0.241 -0.776 1.005) 1.292 4.531 ( -0.964 -0.068 -0.675) 1.179 4.531 ( 0.964 -0.068 -0.675) 1.179 5.523 ( -0.696 -1.110 0.696) 1.484 5.523 ( 0.696 -1.110 0.696) 1.484 5.591 ( -0.507 -1.187 1.342) 1.862 5.591 ( 0.507 -1.187 1.342) 1.862 5.640 ( -0.950 -2.828 -0.925) 3.124 5.640 ( 0.950 -2.828 -0.925) 3.124 6.343 ( -1.158 4.691 1.792) 5.154 6.343 ( 1.158 4.691 1.792) 5.154 6.700 ( -5.747 1.140 -0.884) 5.925 6.700 ( 5.747 1.140 -0.884) 5.925 7.094 ( -8.280 -4.497 10.707) 14.263 7.094 ( 8.280 -4.497 10.707) 14.263 7.679 ( -8.744 -5.692 -10.409) 14.738 7.679 ( 8.744 -5.692 -10.409) 14.738 8.079 ( -0.732 3.626 0.219) 3.706 8.079 ( 0.732 3.626 0.219) 3.706 8.169 ( -3.191 1.484 0.386) 3.540 8.169 ( 3.191 1.484 0.386) 3.540 8.250 ( -3.145 2.028 -0.623) 3.794 8.250 ( 3.145 2.028 -0.623) 3.794 8.410 ( -3.083 2.082 0.200) 3.725 8.410 ( 3.083 2.082 0.200) 3.725 8.559 ( -2.865 -2.722 -0.500) 3.983 8.559 ( 2.865 -2.722 -0.500) 3.983 10.161 ( -1.393 4.128 0.963) 4.462 10.161 ( 1.393 4.128 0.963) 4.462 10.380 ( -4.652 5.743 -1.609) 7.564 10.380 ( 4.652 5.743 -1.609) 7.564 10.763 ( -5.310 -3.379 2.921) 6.939 10.763 ( 5.310 -3.379 2.921) 6.939 11.113 ( -4.632 -0.526 -1.286) 4.836 11.113 ( 4.632 -0.526 -1.286) 4.836 12.478 ( -1.488 1.120 -0.286) 1.884 12.478 ( 1.488 1.120 -0.286) 1.884 12.547 ( -1.168 -0.200 -0.096) 1.189 12.547 ( 1.168 -0.200 -0.096) 1.189 12.715 ( -0.994 -0.777 -0.006) 1.261 12.715 ( 0.994 -0.777 -0.006) 1.261 13.778 ( -2.058 0.039 0.891) 2.243 13.778 ( 2.058 0.039 0.891) 2.243 14.085 ( -1.568 1.088 2.485) 3.133 14.085 ( 1.568 1.088 2.485) 3.133 14.267 ( -3.725 4.761 2.222) 6.440 14.267 ( 3.725 4.761 2.222) 6.440 14.618 ( -2.748 -3.342 -1.186) 4.486 14.618 ( 2.748 -3.342 -1.186) 4.486 14.928 ( -2.356 -5.554 -4.468) 7.507 14.928 ( 2.356 -5.554 -4.468) 7.507 27.903 ( -1.240 1.203 0.894) 1.946 27.903 ( 1.240 1.203 0.894) 1.946 27.964 ( -2.138 0.741 -1.111) 2.521 27.964 ( 2.138 0.741 -1.111) 2.521 28.309 ( -5.184 -0.236 0.158) 5.191 28.309 ( 5.184 -0.236 0.158) 5.191 28.368 ( -4.173 -1.698 0.109) 4.506 28.368 ( 4.173 -1.698 0.109) 4.506 29.271 ( -0.545 0.415 1.840) 1.963 29.271 ( 0.545 0.415 1.840) 1.963 29.301 ( -1.074 0.565 0.107) 1.218 29.301 ( 1.074 0.565 0.107) 1.218 29.390 ( -0.438 -0.964 0.475) 1.161 29.390 ( 0.438 -0.964 0.475) 1.161 29.438 ( -0.879 -0.227 -2.367) 2.536 29.438 ( 0.879 -0.227 -2.367) 2.536 89.593 ( -1.904 2.455 2.694) 4.112 89.593 ( 1.904 2.455 2.694) 4.112 89.682 ( -3.715 3.507 -2.660) 5.760 89.682 ( 3.715 3.507 -2.660) 5.760 89.990 ( -4.576 -1.791 7.278) 8.782 89.990 ( 4.576 -1.791 7.278) 8.782 90.615 ( -5.584 -6.426 -6.446) 10.678 90.615 ( 5.584 -6.426 -6.446) 10.678 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 2.431 2.431 2.107) 4.032 0.585 ( 2.044 2.044 -1.809) 3.410 0.757 ( -0.387 -0.387 2.546) 2.604 0.795 ( -0.474 -0.474 -0.599) 0.900 0.825 ( 0.604 0.604 1.989) 2.165 0.838 ( 0.274 0.274 0.805) 0.894 0.897 ( 0.598 0.598 4.932) 5.004 0.976 ( -2.354 -2.354 1.741) 3.757 0.986 ( 0.800 0.800 -1.292) 1.717 1.045 ( 1.415 1.415 -4.892) 5.286 1.172 ( -0.143 -0.143 3.776) 3.781 1.184 ( -2.481 -2.481 3.308) 4.822 1.699 ( 0.858 0.858 -0.085) 1.216 1.714 ( 0.584 0.584 -1.392) 1.618 1.818 ( 1.151 1.151 0.241) 1.645 1.851 ( 1.276 1.276 -2.451) 3.044 1.894 ( -0.733 -0.733 0.686) 1.243 1.916 ( -0.537 -0.537 -1.234) 1.449 2.335 ( 0.143 0.143 -1.419) 1.433 2.358 ( -0.569 -0.569 -3.188) 3.288 2.449 ( -1.610 -1.610 -1.058) 2.510 2.454 ( -1.661 -1.661 -1.365) 2.717 2.671 ( -0.337 -0.337 0.656) 0.810 2.682 ( -0.010 -0.010 -0.195) 0.195 2.708 ( 0.812 0.812 4.868) 5.002 2.789 ( -1.828 -1.828 2.587) 3.657 2.799 ( 1.317 1.317 -3.077) 3.596 2.835 ( -0.379 -0.379 -1.818) 1.896 3.815 ( 1.126 1.126 2.467) 2.936 3.858 ( 1.315 1.315 -0.805) 2.027 3.866 ( -0.217 -0.217 2.004) 2.027 3.901 ( 0.747 0.747 -1.092) 1.520 3.925 ( -0.143 -0.143 1.507) 1.521 3.935 ( 0.072 0.072 0.133) 0.167 4.520 ( 0.415 0.415 0.330) 0.674 4.542 ( -0.549 -0.549 -1.638) 1.813 5.512 ( -1.788 -1.788 1.142) 2.775 5.533 ( -1.762 -1.762 -0.356) 2.517 5.550 ( -1.395 -1.395 1.829) 2.690 5.585 ( -1.331 -1.331 -0.977) 2.120 5.593 ( -1.960 -1.960 0.790) 2.883 5.613 ( -1.902 -1.902 -1.156) 2.928 6.389 ( 4.239 4.239 4.218) 7.330 6.475 ( 6.442 6.442 -3.122) 9.630 6.581 ( -0.030 -0.030 12.757) 12.757 6.880 ( -0.026 -0.026 -13.157) 13.157 6.936 ( 2.376 2.376 5.471) 6.420 6.992 ( -6.005 -6.005 2.854) 8.959 7.536 ( -2.087 -2.087 2.267) 3.721 7.714 ( -8.364 -8.364 -11.638) 16.594 8.114 ( 1.576 1.576 0.165) 2.235 8.118 ( 1.850 1.850 -0.034) 2.617 8.164 ( 3.492 3.492 2.507) 5.539 8.200 ( 3.875 3.875 -0.519) 5.505 8.309 ( 1.565 1.565 4.342) 4.874 8.359 ( 0.108 0.108 0.011) 0.153 8.391 ( -2.472 -2.472 -0.332) 3.511 8.405 ( 1.439 1.439 -2.103) 2.926 8.518 ( -2.589 -2.589 1.053) 3.809 8.543 ( -2.255 -2.255 -0.713) 3.267 10.195 ( 4.400 4.400 2.288) 6.630 10.245 ( 4.184 4.184 -1.798) 6.185 10.430 ( 3.331 3.331 4.991) 6.863 10.546 ( 3.898 3.898 -4.941) 7.402 10.655 ( -2.449 -2.449 1.414) 3.741 10.671 ( 0.065 0.065 -0.957) 0.961 11.072 ( 0.248 0.248 3.191) 3.210 11.162 ( -2.936 -2.936 -4.401) 6.050 12.478 ( 1.961 1.961 0.901) 2.916 12.493 ( 1.756 1.756 -0.403) 2.516 12.549 ( -0.264 -0.264 -0.659) 0.758 12.551 ( -0.148 -0.148 -0.888) 0.913 12.699 ( -0.955 -0.955 0.223) 1.368 12.702 ( -0.952 -0.952 0.006) 1.347 13.771 ( 0.354 0.354 2.199) 2.256 13.799 ( -0.812 -0.812 -0.209) 1.167 14.107 ( 1.473 1.473 4.996) 5.413 14.135 ( 1.380 1.380 2.817) 3.427 14.270 ( 3.471 3.471 5.154) 7.118 14.402 ( 3.757 3.757 -6.040) 8.045 14.488 ( -3.631 -3.631 5.408) 7.458 14.603 ( -3.677 -3.677 -4.766) 7.053 14.852 ( -4.008 -4.008 -4.267) 7.095 14.873 ( -5.030 -5.030 -5.290) 8.865 27.905 ( 1.479 1.479 1.281) 2.452 27.919 ( 1.432 1.432 0.281) 2.044 27.988 ( -0.360 -0.360 -0.967) 1.093 27.989 ( 0.075 0.075 -0.798) 0.805 28.263 ( 1.680 1.680 0.123) 2.379 28.266 ( 1.651 1.651 -0.213) 2.344 28.377 ( -2.793 -2.793 0.449) 3.975 28.381 ( -3.145 -3.145 0.049) 4.447 29.269 ( 0.590 0.590 1.761) 1.948 29.287 ( 0.812 0.812 0.844) 1.425 29.298 ( -0.019 -0.019 1.985) 1.985 29.344 ( -0.049 -0.049 -2.063) 2.064 29.354 ( -0.618 -0.618 2.398) 2.552 29.369 ( -0.198 -0.198 -0.270) 0.389 29.430 ( -0.077 -0.077 -2.005) 2.008 29.445 ( -0.821 -0.821 -2.592) 2.840 89.602 ( 2.554 2.554 3.302) 4.894 89.676 ( 4.390 4.390 -3.201) 6.984 89.690 ( 0.492 0.492 6.086) 6.125 89.809 ( 1.155 1.155 -3.356) 3.732 89.876 ( 1.906 1.906 6.354) 6.902 89.973 ( -0.431 -0.431 1.403) 1.529 90.468 ( -5.324 -5.324 0.778) 7.570 90.614 ( -9.028 -9.028 -9.771) 16.078 ======================= Grid point 115 (29/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( -2.629 2.328 0.316) 3.525 0.608 ( 2.629 2.328 0.316) 3.525 0.752 ( -3.600 1.662 0.860) 4.058 0.752 ( 3.600 1.662 0.860) 4.058 0.839 ( -1.455 -3.482 1.129) 3.939 0.839 ( 1.455 -3.482 1.129) 3.939 0.929 ( -1.973 0.834 4.276) 4.783 0.929 ( 1.973 0.834 4.276) 4.783 1.028 ( -2.686 3.032 -2.979) 5.028 1.028 ( 2.686 3.032 -2.979) 5.028 1.163 ( -0.503 -3.143 2.340) 3.950 1.163 ( 0.503 -3.143 2.340) 3.950 1.717 ( -0.583 1.991 -0.552) 2.147 1.717 ( 0.583 1.991 -0.552) 2.147 1.846 ( -1.941 1.067 -0.531) 2.277 1.846 ( 1.941 1.067 -0.531) 2.277 1.900 ( -1.454 -1.564 -1.178) 2.439 1.900 ( 1.454 -1.564 -1.178) 2.439 2.342 ( -0.649 -0.235 -1.609) 1.751 2.342 ( 0.649 -0.235 -1.609) 1.751 2.432 ( -0.193 -1.987 -1.711) 2.629 2.432 ( 0.193 -1.987 -1.711) 2.629 2.672 ( -0.432 1.166 1.019) 1.607 2.672 ( 0.432 1.166 1.019) 1.607 2.747 ( -2.167 -1.356 3.564) 4.386 2.747 ( 2.167 -1.356 3.564) 4.386 2.823 ( -0.863 0.116 -2.890) 3.018 2.823 ( 0.863 0.116 -2.890) 3.018 3.843 ( -1.384 1.452 2.525) 3.225 3.843 ( 1.384 1.452 2.525) 3.225 3.889 ( -1.265 1.432 -0.637) 2.014 3.889 ( 1.265 1.432 -0.637) 2.014 3.935 ( -0.367 -0.970 0.439) 1.126 3.935 ( 0.367 -0.970 0.439) 1.126 4.530 ( -0.577 0.001 -0.658) 0.875 4.530 ( 0.577 0.001 -0.658) 0.875 5.498 ( -0.768 -0.856 0.550) 1.275 5.498 ( 0.768 -0.856 0.550) 1.275 5.554 ( -1.293 -2.149 0.910) 2.668 5.554 ( 1.293 -2.149 0.910) 2.668 5.583 ( -0.889 -2.179 -1.237) 2.659 5.583 ( 0.889 -2.179 -1.237) 2.659 6.474 ( -3.564 7.238 5.661) 9.856 6.474 ( 3.564 7.238 5.661) 9.856 6.724 ( -10.299 0.855 -0.490) 10.346 6.724 ( 10.299 0.855 -0.490) 10.346 6.972 ( -0.747 -6.611 -0.247) 6.658 6.972 ( 0.747 -6.611 -0.247) 6.658 7.564 ( -4.942 -4.503 -5.591) 8.715 7.564 ( 4.942 -4.503 -5.591) 8.715 8.134 ( -0.350 1.317 0.256) 1.387 8.134 ( 0.350 1.317 0.256) 1.387 8.237 ( -2.875 4.694 2.421) 6.013 8.237 ( 2.875 4.694 2.421) 6.013 8.307 ( -2.451 3.223 0.099) 4.050 8.307 ( 2.451 3.223 0.099) 4.050 8.429 ( -3.825 -1.125 1.321) 4.201 8.429 ( 3.825 -1.125 1.321) 4.201 8.489 ( -3.301 -3.295 -0.772) 4.728 8.489 ( 3.301 -3.295 -0.772) 4.728 10.273 ( -2.142 6.188 1.424) 6.702 10.273 ( 2.142 6.188 1.424) 6.702 10.501 ( -5.107 4.096 0.413) 6.560 10.501 ( 5.107 4.096 0.413) 6.560 10.671 ( -2.512 -4.438 -0.819) 5.165 10.671 ( 2.512 -4.438 -0.819) 5.165 11.102 ( -2.536 -0.516 -1.444) 2.964 11.102 ( 2.536 -0.516 -1.444) 2.964 12.513 ( -1.025 2.027 -0.181) 2.279 12.513 ( 1.025 2.027 -0.181) 2.279 12.544 ( -0.838 -0.086 -0.336) 0.907 12.544 ( 0.838 -0.086 -0.336) 0.907 12.688 ( -0.272 -1.643 0.129) 1.670 12.688 ( 0.272 -1.643 0.129) 1.670 13.784 ( -0.774 0.463 1.227) 1.523 13.784 ( 0.774 0.463 1.227) 1.523 14.133 ( -1.262 3.074 4.543) 5.629 14.133 ( 1.262 3.074 4.543) 5.629 14.355 ( -4.818 2.393 3.687) 6.522 14.355 ( 4.818 2.393 3.687) 6.522 14.528 ( -3.879 -3.924 -4.069) 6.856 14.528 ( 3.879 -3.924 -4.069) 6.856 14.812 ( -0.663 -4.684 -5.548) 7.291 14.812 ( 0.663 -4.684 -5.548) 7.291 27.931 ( -0.729 1.218 1.375) 1.976 27.931 ( 0.729 1.218 1.375) 1.976 27.984 ( -0.722 1.076 -1.444) 1.940 27.984 ( 0.722 1.076 -1.444) 1.940 28.304 ( -3.120 -0.276 0.118) 3.134 28.304 ( 3.120 -0.276 0.118) 3.134 28.325 ( -2.826 -2.011 0.098) 3.470 28.325 ( 2.826 -2.011 0.098) 3.470 29.284 ( -0.782 0.843 1.902) 2.223 29.284 ( 0.782 0.843 1.902) 2.223 29.315 ( -1.513 0.719 0.534) 1.758 29.315 ( 1.513 0.719 0.534) 1.758 29.364 ( -0.449 -1.418 0.191) 1.500 29.364 ( 0.449 -1.418 0.191) 1.500 29.431 ( -0.332 -0.353 -2.616) 2.661 29.431 ( 0.332 -0.353 -2.616) 2.661 89.658 ( -2.620 3.277 5.080) 6.588 89.658 ( 2.620 3.277 5.080) 6.588 89.772 ( -4.199 4.529 -4.351) 7.555 89.772 ( 4.199 4.529 -4.351) 7.555 89.941 ( -3.442 -2.661 6.874) 8.135 89.941 ( 3.442 -2.661 6.874) 8.135 90.458 ( -4.599 -7.364 -6.911) 11.097 90.458 ( 4.599 -7.364 -6.911) 11.097 ======================= Grid point 125 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.000 -0.000 -0.068) 0.068 0.665 ( 0.000 0.000 -0.068) 0.068 0.756 ( 0.000 0.000 2.642) 2.642 0.756 ( 0.000 0.000 2.642) 2.642 0.789 ( 0.000 0.000 -0.422) 0.422 0.789 ( 0.000 0.000 -0.422) 0.422 0.943 ( 0.000 0.000 6.022) 6.022 0.943 ( 0.000 0.000 6.022) 6.022 1.083 ( 0.000 0.000 -6.137) 6.137 1.083 ( 0.000 0.000 -6.137) 6.137 1.101 ( -0.000 -0.000 3.700) 3.700 1.101 ( 0.000 0.000 3.700) 3.700 1.748 ( 0.000 0.000 0.046) 0.046 1.748 ( 0.000 0.000 0.046) 0.046 1.849 ( 0.000 0.000 0.222) 0.222 1.849 ( 0.000 0.000 0.222) 0.222 1.884 ( 0.000 0.000 -2.762) 2.762 1.884 ( 0.000 0.000 -2.762) 2.762 2.337 ( 0.000 0.000 -0.666) 0.666 2.337 ( 0.000 0.000 -0.666) 0.666 2.408 ( 0.000 0.000 -2.456) 2.456 2.408 ( 0.000 0.000 -2.456) 2.456 2.694 ( -0.000 -0.000 0.324) 0.324 2.694 ( 0.000 0.000 0.324) 0.324 2.726 ( 0.000 0.000 5.257) 5.257 2.726 ( 0.000 0.000 5.257) 5.257 2.824 ( 0.000 0.000 -3.572) 3.572 2.824 ( 0.000 0.000 -3.572) 3.572 3.862 ( 0.000 0.000 3.040) 3.040 3.862 ( 0.000 0.000 3.040) 3.040 3.907 ( 0.000 0.000 1.766) 1.766 3.907 ( 0.000 0.000 1.766) 1.766 3.920 ( -0.000 -0.000 -2.185) 2.185 3.920 ( 0.000 0.000 -2.185) 2.185 4.530 ( 0.000 0.000 -0.628) 0.628 4.530 ( 0.000 0.000 -0.628) 0.628 5.495 ( 0.000 0.000 -0.073) 0.073 5.495 ( 0.000 0.000 -0.073) 0.073 5.522 ( -0.000 -0.000 1.406) 1.406 5.522 ( 0.000 0.000 1.406) 1.406 5.558 ( 0.000 0.000 -1.575) 1.575 5.558 ( 0.000 0.000 -1.575) 1.575 6.580 ( 0.000 0.000 12.588) 12.588 6.580 ( 0.000 0.000 12.588) 12.588 6.728 ( 0.000 0.000 2.010) 2.010 6.728 ( 0.000 0.000 2.010) 2.010 6.878 ( -0.000 -0.000 -13.628) 13.628 6.878 ( 0.000 0.000 -13.628) 13.628 7.515 ( 0.000 0.000 -2.105) 2.105 7.515 ( 0.000 0.000 -2.105) 2.105 8.146 ( 0.000 0.000 0.153) 0.153 8.146 ( 0.000 0.000 0.153) 0.153 8.313 ( 0.000 0.000 2.361) 2.361 8.313 ( 0.000 0.000 2.361) 2.361 8.360 ( -0.000 -0.000 5.925) 5.925 8.360 ( 0.000 0.000 5.925) 5.925 8.379 ( 0.000 0.000 -1.863) 1.863 8.379 ( 0.000 0.000 -1.863) 1.863 8.449 ( 0.000 0.000 -2.059) 2.059 8.449 ( 0.000 0.000 -2.059) 2.059 10.370 ( 0.000 0.000 1.662) 1.662 10.370 ( 0.000 0.000 1.662) 1.662 10.505 ( 0.000 0.000 5.174) 5.174 10.505 ( 0.000 0.000 5.174) 5.174 10.637 ( 0.000 0.000 -6.359) 6.359 10.637 ( 0.000 0.000 -6.359) 6.359 11.095 ( 0.000 0.000 -1.464) 1.464 11.095 ( 0.000 0.000 -1.464) 1.464 12.539 ( 0.000 0.000 -0.098) 0.098 12.539 ( 0.000 0.000 -0.098) 0.098 12.546 ( 0.000 0.000 -0.572) 0.572 12.546 ( 0.000 0.000 -0.572) 0.572 12.664 ( 0.000 0.000 0.284) 0.284 12.664 ( 0.000 0.000 0.284) 0.284 13.791 ( 0.000 0.000 1.579) 1.579 13.791 ( 0.000 0.000 1.579) 1.579 14.177 ( 0.000 0.000 5.539) 5.539 14.177 ( 0.000 0.000 5.539) 5.539 14.357 ( 0.000 0.000 5.774) 5.774 14.357 ( 0.000 0.000 5.774) 5.774 14.500 ( 0.000 0.000 -6.903) 6.903 14.500 ( 0.000 0.000 -6.903) 6.903 14.758 ( 0.000 0.000 -6.186) 6.186 14.758 ( 0.000 0.000 -6.186) 6.186 27.945 ( 0.000 0.000 1.554) 1.554 27.945 ( 0.000 0.000 1.554) 1.554 27.999 ( 0.000 0.000 -1.549) 1.549 27.999 ( 0.000 0.000 -1.549) 1.549 28.298 ( 0.000 0.000 0.277) 0.277 28.298 ( 0.000 0.000 0.277) 0.277 28.303 ( 0.000 0.000 -0.090) 0.090 28.303 ( 0.000 0.000 -0.090) 0.090 29.297 ( 0.000 0.000 1.922) 1.922 29.297 ( 0.000 0.000 1.922) 1.922 29.327 ( 0.000 0.000 2.832) 2.832 29.327 ( 0.000 0.000 2.832) 2.832 29.342 ( 0.000 0.000 -2.042) 2.042 29.342 ( 0.000 0.000 -2.042) 2.042 29.427 ( 0.000 0.000 -2.724) 2.724 29.427 ( 0.000 0.000 -2.724) 2.724 89.700 ( 0.000 0.000 6.557) 6.557 89.700 ( 0.000 0.000 6.557) 6.557 89.833 ( 0.000 0.000 -5.278) 5.278 89.833 ( 0.000 0.000 -5.278) 5.278 89.902 ( -0.000 -0.000 6.493) 6.493 89.902 ( 0.000 0.000 6.493) 6.493 90.368 ( 0.000 0.000 -7.164) 7.164 90.368 ( 0.000 0.000 -7.164) 7.164 =================== 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 3/19440 10.0 15.768 15.768 15.970 -0.000 -0.000 0.000 3/19440 20.0 7.011 7.011 7.570 -0.000 -0.000 0.000 3/19440 30.0 4.438 4.438 5.101 -0.000 -0.000 0.000 3/19440 40.0 3.256 3.256 3.939 -0.000 -0.000 0.000 3/19440 50.0 2.565 2.565 3.211 -0.000 -0.000 0.000 3/19440 60.0 2.109 2.109 2.693 -0.000 -0.000 0.000 3/19440 70.0 1.786 1.786 2.305 -0.000 -0.000 0.000 3/19440 80.0 1.546 1.546 2.006 -0.000 -0.000 0.000 3/19440 90.0 1.361 1.361 1.770 -0.000 -0.000 0.000 3/19440 100.0 1.215 1.215 1.580 -0.000 -0.000 0.000 3/19440 110.0 1.097 1.097 1.424 -0.000 -0.000 0.000 3/19440 120.0 0.999 0.999 1.296 -0.000 -0.000 0.000 3/19440 130.0 0.918 0.918 1.188 -0.000 -0.000 0.000 3/19440 140.0 0.848 0.848 1.096 -0.000 -0.000 0.000 3/19440 150.0 0.789 0.789 1.017 -0.000 -0.000 0.000 3/19440 160.0 0.737 0.737 0.949 -0.000 -0.000 0.000 3/19440 170.0 0.691 0.691 0.889 -0.000 -0.000 0.000 3/19440 180.0 0.651 0.651 0.836 -0.000 -0.000 0.000 3/19440 190.0 0.616 0.616 0.789 -0.000 -0.000 0.000 3/19440 200.0 0.584 0.584 0.747 -0.000 -0.000 0.000 3/19440 210.0 0.555 0.555 0.709 -0.000 -0.000 0.000 3/19440 220.0 0.529 0.529 0.675 -0.000 -0.000 0.000 3/19440 230.0 0.505 0.505 0.644 -0.000 -0.000 0.000 3/19440 240.0 0.484 0.484 0.616 -0.000 -0.000 0.000 3/19440 250.0 0.464 0.464 0.590 -0.000 -0.000 0.000 3/19440 260.0 0.445 0.445 0.567 -0.000 -0.000 0.000 3/19440 270.0 0.429 0.429 0.545 -0.000 -0.000 0.000 3/19440 280.0 0.413 0.413 0.524 -0.000 -0.000 0.000 3/19440 290.0 0.398 0.398 0.505 -0.000 -0.000 0.000 3/19440 300.0 0.385 0.385 0.488 -0.000 -0.000 0.000 3/19440 310.0 0.372 0.372 0.472 -0.000 -0.000 0.000 3/19440 320.0 0.360 0.360 0.456 -0.000 -0.000 0.000 3/19440 330.0 0.349 0.349 0.442 -0.000 -0.000 0.000 3/19440 340.0 0.339 0.339 0.428 -0.000 -0.000 0.000 3/19440 350.0 0.329 0.329 0.416 -0.000 -0.000 0.000 3/19440 360.0 0.319 0.319 0.404 -0.000 -0.000 0.000 3/19440 370.0 0.311 0.311 0.393 -0.000 -0.000 0.000 3/19440 380.0 0.302 0.302 0.382 -0.000 -0.000 0.000 3/19440 390.0 0.294 0.294 0.372 -0.000 -0.000 0.000 3/19440 400.0 0.287 0.287 0.362 -0.000 -0.000 0.000 3/19440 410.0 0.280 0.280 0.353 -0.000 -0.000 0.000 3/19440 420.0 0.273 0.273 0.344 -0.000 -0.000 0.000 3/19440 430.0 0.267 0.267 0.336 -0.000 -0.000 0.000 3/19440 440.0 0.260 0.260 0.328 -0.000 -0.000 0.000 3/19440 450.0 0.254 0.254 0.321 -0.000 -0.000 0.000 3/19440 460.0 0.249 0.249 0.314 -0.000 -0.000 0.000 3/19440 470.0 0.243 0.243 0.307 -0.000 -0.000 0.000 3/19440 480.0 0.238 0.238 0.300 -0.000 -0.000 0.000 3/19440 490.0 0.233 0.233 0.294 -0.000 -0.000 0.000 3/19440 500.0 0.229 0.229 0.288 -0.000 -0.000 0.000 3/19440 510.0 0.224 0.224 0.282 -0.000 -0.000 0.000 3/19440 520.0 0.220 0.220 0.277 -0.000 -0.000 0.000 3/19440 530.0 0.216 0.216 0.271 -0.000 -0.000 0.000 3/19440 540.0 0.212 0.212 0.266 -0.000 -0.000 0.000 3/19440 550.0 0.208 0.208 0.261 -0.000 -0.000 0.000 3/19440 560.0 0.204 0.204 0.257 -0.000 -0.000 0.000 3/19440 570.0 0.200 0.200 0.252 -0.000 -0.000 0.000 3/19440 580.0 0.197 0.197 0.248 -0.000 -0.000 0.000 3/19440 590.0 0.193 0.193 0.243 -0.000 -0.000 0.000 3/19440 600.0 0.190 0.190 0.239 -0.000 -0.000 0.000 3/19440 610.0 0.187 0.187 0.235 -0.000 -0.000 0.000 3/19440 620.0 0.184 0.184 0.231 -0.000 -0.000 0.000 3/19440 630.0 0.181 0.181 0.228 -0.000 -0.000 0.000 3/19440 640.0 0.178 0.178 0.224 -0.000 -0.000 0.000 3/19440 650.0 0.175 0.175 0.221 -0.000 -0.000 0.000 3/19440 660.0 0.173 0.173 0.217 -0.000 -0.000 0.000 3/19440 670.0 0.170 0.170 0.214 -0.000 -0.000 0.000 3/19440 680.0 0.168 0.168 0.211 -0.000 -0.000 0.000 3/19440 690.0 0.165 0.165 0.208 -0.000 -0.000 0.000 3/19440 700.0 0.163 0.163 0.205 -0.000 -0.000 0.000 3/19440 710.0 0.160 0.160 0.202 -0.000 -0.000 0.000 3/19440 720.0 0.158 0.158 0.199 -0.000 -0.000 0.000 3/19440 730.0 0.156 0.156 0.196 -0.000 -0.000 0.000 3/19440 740.0 0.154 0.154 0.193 -0.000 -0.000 0.000 3/19440 750.0 0.152 0.152 0.191 -0.000 -0.000 0.000 3/19440 760.0 0.150 0.150 0.188 -0.000 -0.000 0.000 3/19440 770.0 0.148 0.148 0.186 -0.000 -0.000 0.000 3/19440 780.0 0.146 0.146 0.183 -0.000 -0.000 0.000 3/19440 790.0 0.144 0.144 0.181 -0.000 -0.000 0.000 3/19440 800.0 0.142 0.142 0.179 -0.000 -0.000 0.000 3/19440 810.0 0.140 0.140 0.176 -0.000 -0.000 0.000 3/19440 820.0 0.139 0.139 0.174 -0.000 -0.000 0.000 3/19440 830.0 0.137 0.137 0.172 -0.000 -0.000 0.000 3/19440 840.0 0.135 0.135 0.170 -0.000 -0.000 0.000 3/19440 850.0 0.134 0.134 0.168 -0.000 -0.000 0.000 3/19440 860.0 0.132 0.132 0.166 -0.000 -0.000 0.000 3/19440 870.0 0.131 0.131 0.164 -0.000 -0.000 0.000 3/19440 880.0 0.129 0.129 0.162 -0.000 -0.000 0.000 3/19440 890.0 0.128 0.128 0.160 -0.000 -0.000 0.000 3/19440 900.0 0.126 0.126 0.159 -0.000 -0.000 0.000 3/19440 910.0 0.125 0.125 0.157 -0.000 -0.000 0.000 3/19440 920.0 0.123 0.123 0.155 -0.000 -0.000 0.000 3/19440 930.0 0.122 0.122 0.153 -0.000 -0.000 0.000 3/19440 940.0 0.121 0.121 0.152 -0.000 -0.000 0.000 3/19440 950.0 0.120 0.120 0.150 -0.000 -0.000 0.000 3/19440 960.0 0.118 0.118 0.148 -0.000 -0.000 0.000 3/19440 970.0 0.117 0.117 0.147 -0.000 -0.000 0.000 3/19440 980.0 0.116 0.116 0.145 -0.000 -0.000 0.000 3/19440 990.0 0.115 0.115 0.144 -0.000 -0.000 0.000 3/19440 1000.0 0.113 0.113 0.142 -0.000 -0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:18:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|